Gaussian 09 GINC-KIMIK2027 CBGUSER 000180829 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 426.24891919999976 0 1 AuxInfo=1/0/N:20,29,27,28,17,18,16,13,14,25,26,15,23,24,21,22,19,6,7,4,5,2,3,11,12,10,9,8,1/E:(3,4)(10,11)(18,19)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,26.1,27.1,28.1,29.3/rA:41S3FFFFFFO1O1O1NNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;;;;;;s1;s11s13;s13s14;s14;s15s17;s1s2s3;s13;s4s5s19;s9s11s12;;s10s12s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s20;s20;s20;s11;s21;s12;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20367.inp" -scrdir="/scratch/" chk=000180829.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 000180829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 19 19 19 19 19 19 16 16 16 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 1 1 1 1 1 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 3 4 5 6 7 9 10 11 11 11 12 12 12 13 13 13 14 14 15 16 17 17 18 19 20 20 20 21 23 23 23 25 26 27 27 28 28 29 8 14 19 19 19 21 21 25 26 22 24 15 22 36 22 24 38 15 16 20 16 17 18 30 18 31 32 21 33 34 35 37 24 25 26 27 28 29 39 29 40 41 1.4829 1.7657 1.884 1.344 1.3493 1.3551 1.3547 1.3284 1.3282 1.2154 1.2158 1.4293 1.3984 1.0439 1.452 1.4105 1.0331 1.4268 1.3971 1.4935 1.3976 1.3925 1.404 1.0924 1.3959 1.0967 1.0975 1.5403 1.0992 1.1016 1.101 1.1208 1.4904 1.4042 1.4042 1.3966 1.3967 1.3992 1.0914 1.399 1.0914 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 15 15 22 22 22 24 15 15 16 1 1 16 11 11 13 13 13 14 14 14 18 15 15 17 1 1 1 2 2 3 13 13 13 33 33 34 4 4 4 5 5 19 9 9 11 24 24 25 10 10 12 6 6 23 7 7 23 25 25 29 26 26 29 27 27 28 1 1 1 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 19 19 22 36 36 24 38 38 16 20 20 16 17 17 13 18 18 14 30 30 18 31 31 17 32 32 2 3 21 3 21 21 33 34 35 34 35 35 5 19 37 19 37 37 11 12 12 25 26 26 12 23 23 23 27 27 23 28 28 29 39 39 29 40 40 28 41 41 108.1797 102.335 99.8382 124.5396 116.9082 118.5503 127.7753 112.9885 119.2362 118.5201 121.8683 119.6116 118.4143 120.4608 120.9853 117.7401 121.8961 120.3638 120.4568 118.9726 120.5705 119.6999 120.5192 119.7801 119.9698 120.6841 119.3458 109.599 104.7649 114.0074 102.5531 114.165 110.7398 112.4846 111.7849 111.9229 106.1232 106.3303 107.8234 102.0231 109.5379 109.5529 111.9994 109.8309 113.2952 127.1219 116.4911 116.3869 121.915 121.8925 116.1142 121.6975 124.6111 113.6914 118.2454 118.7667 122.9858 118.2522 118.7701 122.9755 118.525 120.8687 120.6057 118.5322 120.8538 120.6133 120.866 119.5646 119.5694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 8 8 8 14 14 14 22 22 36 36 15 15 36 36 24 24 38 38 22 22 38 38 16 16 20 20 15 15 20 20 15 15 15 16 16 16 1 1 17 17 1 1 16 16 11 11 13 13 14 14 31 31 1 1 1 2 2 2 3 3 3 25 25 26 26 24 24 26 26 24 24 25 25 6 6 23 23 7 7 23 23 25 25 39 39 26 26 40 40 1 1 1 1 1 1 1 1 1 1 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 14 14 19 19 19 19 19 19 15 15 15 15 22 22 22 22 22 22 22 22 24 24 24 24 15 15 15 15 16 16 16 16 20 20 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 16 17 16 17 2 3 21 2 3 21 13 18 13 18 9 12 9 12 9 11 9 11 10 23 10 23 11 18 11 18 14 30 14 30 33 34 35 33 34 35 13 30 13 30 18 31 18 31 17 32 17 32 15 32 15 32 4 5 37 4 5 37 4 5 37 10 12 10 12 6 27 6 27 7 28 7 28 29 39 29 39 29 40 29 40 28 41 28 41 27 41 27 41 169.7772 -5.9691 -83.6546 100.5991 157.2284 -93.3551 27.8619 46.0017 155.4182 -83.3648 -178.6227 1.2902 1.8836 -178.2035 0.5987 -179.5542 -179.9153 -0.0682 179.6194 -0.2444 -0.3787 179.7575 -0.1225 179.9045 179.8755 -0.0975 -179.8433 0.2424 0.1116 -179.8027 0.3394 -179.7643 -179.6165 0.2798 179.8639 -60.8556 60.2201 -0.1818 119.0988 -119.8255 -176.4481 3.6573 -0.725 179.3803 176.1478 -3.5333 0.512 -179.1691 179.6376 -0.1649 -0.4517 179.7457 0.0764 179.8815 179.7598 -0.435 71.4861 -176.0711 -51.1592 -55.5491 56.8937 -178.1944 -170.6761 -58.2334 66.6785 -88.2985 91.6736 88.3581 -91.6698 -3.4322 177.1097 179.7291 0.271 3.4288 -177.1096 -179.7317 -0.2701 -179.747 0.5466 -0.2916 -179.9981 179.7488 -0.5435 0.2899 179.9976 0.2994 -179.7385 -179.9933 -0.0312 -0.2986 179.7393 179.9929 0.0308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 106674 LenC2= 14635 LenP2D= 44724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.58D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00255 0.00266 0.00707 0.00774 0.00898 0.01193 0.01332 0.01495 0.01523 0.01705 0.01725 0.01801 0.01809 0.01924 0.02049 0.02081 0.02093 0.02100 0.02109 0.02114 0.02118 0.02121 0.02121 0.02137 0.02169 0.02197 0.02240 0.03392 0.04533 0.05503 0.06253 0.06499 0.07094 0.07221 0.07670 0.08096 0.08950 0.12847 0.13392 0.15325 0.15826 0.15942 0.15993 0.15997 0.16001 0.16006 0.16013 0.16019 0.16169 0.16236 0.16491 0.16781 0.19556 0.19743 0.22068 0.22344 0.23049 0.23173 0.23442 0.23467 0.23853 0.24111 0.24538 0.24639 0.24893 0.25005 0.25053 0.25266 0.25429 0.26252 0.26916 0.27877 0.28483 0.29848 0.32539 0.33071 0.33398 0.33549 0.33604 0.33720 0.33785 0.34073 0.34415 0.34526 0.34650 0.34671 0.35087 0.36950 0.37855 0.40246 0.40642 0.41632 0.42061 0.42404 0.42877 0.43593 0.43850 0.45181 0.45797 0.45808 0.46150 0.46359 0.46595 0.47230 0.48823 0.49519 0.51358 0.53850 0.54124 0.55354 0.55808 0.59385 0.63449 0.81911 0.96213 0.97479 RFO step: Lambda=-5.79672770D-08. 1 2 0.00054061 0.00000021 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.15417 3.56235 3.90188 2.65401 2.66609 2.68883 2.69307 2.67063 2.63511 2.38314 2.40754 2.67912 2.61064 1.96373 2.73379 2.63112 1.93639 2.71230 2.66720 2.86822 2.65958 2.65022 2.68658 2.07053 2.65951 2.07092 2.06213 2.90303 2.08211 2.09227 2.09240 2.08780 2.84271 2.68088 2.68801 2.64673 2.65425 2.66887 2.06480 2.66683 2.06511 2.06671 1.82545 1.76575 1.72105 2.22043 2.07224 1.99050 2.24671 1.95077 2.08312 2.06221 2.11767 2.10331 2.09332 2.04872 2.13826 2.03361 2.13847 2.11110 2.09098 2.07917 2.11294 2.06967 2.08879 2.12471 2.09397 2.08261 2.10660 1.92163 1.82883 1.90031 1.88979 1.99182 1.92448 1.93353 1.95408 1.95716 1.87272 1.87524 1.86670 1.88109 1.89466 1.90558 1.92750 1.91489 1.93897 2.23300 2.05783 1.99234 2.17247 2.11028 1.99930 2.13247 2.11554 2.03511 2.06610 2.04402 2.17305 2.08295 2.04603 2.15385 2.06177 2.08918 2.13224 2.07606 2.07999 2.12712 2.10213 2.08987 2.09117 3.09386 0.03175 -1.37424 1.84684 2.65440 -1.60019 0.45858 0.78980 2.81840 -1.40601 -3.13412 0.00387 0.00116 3.13915 0.00100 -3.13554 -3.13453 0.01211 3.11379 -0.03232 0.05099 -3.09512 0.02229 -3.13171 3.07992 -0.07408 3.13487 -0.00318 -0.00690 3.13824 0.01564 -3.14007 -3.12578 0.00170 -3.13901 -1.04925 1.04916 0.00241 2.09217 -2.09261 -3.08021 0.07578 -0.02232 3.13367 3.07521 -0.06101 0.01530 -3.12092 -3.14139 -0.00149 -0.00356 3.13634 -0.00223 3.14107 3.13387 -0.00601 1.41476 -2.80969 -0.68075 -0.73974 1.31899 -2.83526 -2.87106 -0.81233 1.31661 -2.54052 0.61335 0.54715 -2.58217 -0.06649 3.06838 3.12597 -0.02235 0.09457 -3.07674 -3.09590 0.01599 -3.13581 0.00702 0.01242 -3.12793 3.11216 -0.02388 -0.00031 -3.13635 0.00521 3.14123 -3.13766 -0.00164 -0.01091 3.13626 3.12497 -0.01104 -0.00006 0.00005 -0.00006 0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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-0.00003 0.00001 0.00001 -0.00005 0.00003 0.00003 -0.00008 0.00006 -0.00005 0.00000 0.00004 0.00000 0.00015 0.00008 0.00023 0.00067 0.00060 0.00075 0.00068 0.00060 0.00075 -0.00041 -0.00078 -0.00021 -0.00059 0.00032 0.00012 0.00013 -0.00007 -0.00013 0.00005 -0.00010 0.00007 0.00003 -0.00009 0.00001 -0.00011 -0.00028 0.00009 -0.00025 0.00011 -0.00004 0.00002 -0.00006 -0.00001 -0.00061 -0.00054 -0.00053 -0.00058 -0.00052 -0.00050 0.00016 0.00011 -0.00001 -0.00007 -0.00015 -0.00010 0.00001 0.00007 0.00030 0.00029 -0.00009 -0.00010 0.00004 0.00005 -0.00002 -0.00001 -0.00064 -0.00065 -0.00068 -0.00062 -0.00063 -0.00066 -0.00044 -0.00045 -0.00048 -0.00027 -0.00015 -0.00034 -0.00022 -0.00009 -0.00003 -0.00003 0.00003 0.00019 -0.00003 0.00013 -0.00009 0.00009 0.00003 0.00003 -0.00004 -0.00014 -0.00016 0.00007 0.00005 -0.00004 -0.00003 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00015 0.00025 -0.00052 0.00012 0.00002 0.00000 -0.00006 -0.00001 0.00002 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00013 -0.00001 0.00003 -0.00003 0.00002 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00009 -0.00003 0.00002 0.00001 -0.00004 -0.00002 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00011 0.00009 -0.00006 0.00003 0.00003 -0.00006 0.00002 0.00004 -0.00004 -0.00002 0.00006 -0.00001 -0.00001 0.00003 -0.00006 0.00010 0.00012 -0.00007 -0.00011 0.00004 0.00000 -0.00004 0.00009 0.00007 -0.00011 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 -0.00006 0.00007 0.00001 0.00000 -0.00001 -0.00003 0.00008 -0.00005 0.00002 0.00007 -0.00009 -0.00011 0.00006 0.00005 0.00003 -0.00005 0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00007 0.00005 -0.00004 0.00001 0.00004 -0.00015 -0.00006 -0.00007 0.00002 0.00018 0.00012 0.00028 0.00018 0.00012 0.00028 -0.00088 -0.00121 -0.00078 -0.00112 0.00047 0.00012 0.00037 0.00003 -0.00027 0.00003 -0.00028 0.00003 0.00017 -0.00004 0.00018 -0.00003 -0.00024 0.00009 -0.00023 0.00009 -0.00003 0.00000 -0.00004 0.00000 -0.00058 -0.00052 -0.00050 -0.00058 -0.00051 -0.00049 0.00011 0.00007 0.00000 -0.00004 -0.00011 -0.00003 -0.00001 0.00007 0.00024 0.00032 -0.00010 -0.00003 0.00006 -0.00001 -0.00002 -0.00009 -0.00069 -0.00067 -0.00071 -0.00062 -0.00060 -0.00064 -0.00048 -0.00046 -0.00050 0.00052 0.00073 0.00060 0.00081 -0.00006 0.00005 -0.00015 -0.00003 0.00012 -0.00007 0.00019 0.00001 0.00013 0.00006 0.00002 -0.00006 -0.00015 -0.00015 0.00003 0.00003 0.00002 -0.00004 0.00010 0.00004 -0.00004 0.00001 -0.00005 0.00001 3.15402 3.56260 3.90136 2.65413 2.66611 2.68883 2.69301 2.67062 2.63512 2.38318 2.40754 2.67914 2.61063 1.96373 2.73376 2.63113 1.93638 2.71228 2.66724 2.86822 2.65955 2.65021 2.68659 2.07052 2.65953 2.07091 2.06212 2.90299 2.08212 2.09227 2.09242 2.08779 2.84258 2.68087 2.68804 2.64670 2.65427 2.66891 2.06480 2.66683 2.06511 2.06670 1.82543 1.76584 1.72102 2.22046 2.07225 1.99046 2.24669 1.95082 2.08310 2.06221 2.11768 2.10329 2.09333 2.04861 2.13835 2.03356 2.13850 2.11112 2.09093 2.07919 2.11298 2.06963 2.08877 2.12477 2.09396 2.08260 2.10663 1.92157 1.82893 1.90043 1.88972 1.99171 1.92453 1.93353 1.95404 1.95725 1.87280 1.87513 1.86669 1.88112 1.89463 1.90557 1.92749 1.91482 1.93904 2.23301 2.05784 1.99233 2.17245 2.11037 1.99925 2.13249 2.11561 2.03502 2.06599 2.04408 2.17310 2.08298 2.04598 2.15386 2.06178 2.08914 2.13227 2.07608 2.07992 2.12717 2.10209 2.08988 2.09120 3.09371 0.03169 -1.37431 1.84686 2.65457 -1.60007 0.45886 0.78998 2.81852 -1.40573 -3.13500 0.00266 0.00038 3.13804 0.00146 -3.13542 -3.13416 0.01214 3.11351 -0.03228 0.05071 -3.09509 0.02246 -3.13175 3.08010 -0.07411 3.13463 -0.00310 -0.00713 3.13833 0.01561 -3.14006 -3.12582 0.00169 -3.13959 -1.04977 1.04866 0.00183 2.09165 -2.09310 -3.08011 0.07584 -0.02232 3.13362 3.07509 -0.06104 0.01528 -3.12085 -3.14115 -0.00117 -0.00366 3.13631 -0.00217 3.14106 3.13385 -0.00610 1.41407 -2.81037 -0.68146 -0.74036 1.31839 -2.83589 -2.87154 -0.81279 1.31611 -2.54000 0.61408 0.54775 -2.58135 -0.06655 3.06844 3.12582 -0.02238 0.09468 -3.07681 -3.09570 0.01599 -3.13568 0.00708 0.01244 -3.12798 3.11201 -0.02403 -0.00028 -3.13632 0.00523 3.14120 -3.13756 -0.00160 -0.01096 3.13627 3.12493 -0.01103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.002574 0.000541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.666935e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 3 4 5 6 7 9 10 11 11 11 12 12 12 13 13 13 14 14 15 16 17 17 18 19 20 20 20 21 23 23 23 25 26 27 27 28 28 29 8 14 19 19 19 21 21 25 26 22 24 15 22 36 22 24 38 15 16 20 16 17 18 30 18 31 32 21 33 34 35 37 24 25 26 27 28 29 39 29 40 41 1.6691 1.8851 2.0648 1.4044 1.4108 1.4229 1.4251 1.4132 1.3944 1.2611 1.274 1.4177 1.3815 1.0392 1.4467 1.3923 1.0247 1.4353 1.4114 1.5178 1.4074 1.4024 1.4217 1.0957 1.4074 1.0959 1.0912 1.5362 1.1018 1.1072 1.1073 1.1048 1.5043 1.4187 1.4224 1.4006 1.4046 1.4123 1.0926 1.4112 1.0928 1.0937 -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|-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 8 8 14 15 15 22 22 22 24 15 15 16 1 1 16 11 11 13 13 13 14 14 14 18 15 15 17 1 1 1 2 2 3 13 13 13 33 33 34 4 4 4 5 5 19 9 9 11 24 24 25 10 10 12 6 6 23 7 7 23 25 25 29 26 26 29 27 27 28 1 1 1 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 19 19 22 36 36 24 38 38 16 20 20 16 17 17 13 18 18 14 30 30 18 31 31 17 32 32 2 3 21 3 21 21 33 34 35 34 35 35 5 19 37 19 37 37 11 12 12 25 26 26 12 23 23 23 27 27 23 28 28 29 39 39 29 40 40 28 41 41 104.5905 101.1703 98.6088 127.2215 118.7304 114.0472 128.7272 111.7708 119.3542 118.1561 121.3334 120.5105 119.9382 117.3832 122.5134 116.5175 122.5252 120.957 119.8044 119.1277 121.0628 118.5834 119.6789 121.737 119.9755 119.3248 120.6996 110.1013 104.784 108.8799 108.2773 114.1231 110.2647 110.7833 111.9605 112.1373 107.2991 107.4434 106.9538 107.7783 108.5559 109.1818 110.4375 109.715 111.0948 127.9413 117.9052 114.1529 124.4735 120.9103 114.5514 122.1814 121.2117 116.603 118.379 117.1135 124.5065 119.3443 117.2287 123.4062 118.1307 119.701 122.1683 118.9494 119.1746 121.8752 120.4434 119.7407 119.8151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 8 8 8 14 14 14 22 22 36 36 15 15 36 36 24 24 38 38 22 22 38 38 16 16 20 20 15 15 20 20 15 15 15 16 16 16 1 1 17 17 1 1 16 16 11 11 13 13 14 14 31 31 1 1 1 2 2 2 3 3 3 25 25 26 26 24 24 26 26 24 24 25 25 6 6 23 23 7 7 23 23 25 25 39 39 26 26 40 1 1 1 1 1 1 1 1 1 1 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 14 14 19 19 19 19 19 19 15 15 15 15 22 22 22 22 22 22 22 22 24 24 24 24 15 15 15 15 16 16 16 16 20 20 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 16 17 16 17 2 3 21 2 3 21 13 18 13 18 9 12 9 12 9 11 9 11 10 23 10 23 11 18 11 18 14 30 14 30 33 34 35 33 34 35 13 30 13 30 18 31 18 31 17 32 17 32 15 32 15 32 4 5 37 4 5 37 4 5 37 10 12 10 12 6 27 6 27 7 28 7 28 29 39 29 39 29 40 29 40 28 41 28 41 27 41 27 177.2652 1.8192 -78.7379 105.8161 152.0858 -91.6841 26.2749 45.2522 161.4823 -80.5587 -179.572 0.2216 0.0665 179.8601 0.0573 -179.6531 -179.5956 0.6941 178.4068 -1.8517 2.9213 -177.3372 1.2771 -179.4337 176.4664 -4.2444 179.6147 -0.1823 -0.3951 179.8079 0.8962 -179.9126 -179.0941 0.0971 -179.8518 -60.1177 60.1124 0.1382 119.8723 -119.8977 -176.4831 4.3417 -1.279 179.5458 176.1963 -3.4956 0.8764 -178.8155 -179.9884 -0.0853 -0.2038 179.6993 -0.1281 179.9702 179.5573 -0.3445 81.0599 -160.9836 -39.0044 -42.384 75.5725 -162.4483 -164.4998 -46.5433 75.4359 -145.5609 35.1425 31.3494 -147.9472 -3.8094 175.8054 179.1049 -1.2803 5.4183 -176.284 -177.3818 0.9159 -179.6689 0.4023 0.7118 -179.217 178.3136 -1.3684 -0.0176 -179.6996 0.2986 179.9794 -179.7744 -0.0937 -0.6252 179.6942 179.0478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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5.165119 3.089640 2.855999 4.533412 2.190044 4.496971 2.914062 3.287080 4.909586 4.258032 6.804171 1.107251 7.580608 4.108026 5.457893 4.156962 6.548002 5.950248 7.777780 7.271004 8.083847 3.511600 5.987445 5.008695 1.780837 1.779555 0.000000 6.626797 6.605332 8.521763 6.560830 8.669925 4.913026 4.393074 7.425016 3.230383 1.792484 1.039161 2.425461 2.585118 4.768550 2.122773 3.990362 4.571646 3.412176 7.242863 2.411100 7.584212 2.039205 3.873823 2.387499 4.912334 4.652096 6.249558 6.041968 6.719754 4.684188 5.554744 3.759354 3.502552 2.244003 2.234475 0.000000 2.918887 3.393265 2.827825 2.068377 2.076977 11.917117 11.925883 2.341052 7.726165 9.763918 7.333790 9.373806 5.938982 3.777893 6.031947 4.900592 3.936683 5.157066 2.191413 7.235660 1.104816 7.995572 11.580483 10.129593 12.393344 12.388536 13.771893 13.768582 14.409028 5.219854 3.480276 5.664033 7.296560 7.586608 8.092625 8.023896 0.000000 9.091856 9.397598 11.163937 8.489198 10.776398 2.131915 4.625736 9.376434 2.422969 3.240996 3.257703 1.024691 5.682757 7.245193 4.543953 6.950769 6.436095 5.029572 9.789151 5.843531 9.705356 2.059715 2.608992 2.094597 2.688275 3.939532 3.997087 4.943696 4.958988 7.848257 7.048773 4.530970 6.937919 5.551465 5.530400 3.435682 9.930074 0.000000 13.326331 13.562507 15.436900 12.911854 15.175223 2.604443 5.292580 13.718198 6.829949 5.784974 7.328282 5.057468 9.585548 11.470824 8.712923 10.952699 10.787329 9.392662 14.094328 9.254097 14.128343 6.414735 3.467700 4.747133 2.161487 3.898928 1.092646 3.453328 2.198104 11.691387 11.434088 8.939089 10.223697 8.880529 8.611878 7.054687 14.393775 4.488782 0.000000 13.289464 12.670104 14.839409 12.603817 14.625583 5.293191 2.591232 14.105416 8.121010 4.993509 7.464117 5.837863 9.149088 11.450258 8.797671 10.535914 11.198340 9.911544 13.584863 8.263720 13.811640 7.181822 3.462253 4.705458 3.880140 2.159514 3.451723 1.092807 2.194210 10.973636 12.092935 9.858886 8.970610 7.546058 7.788086 6.728438 14.390442 5.938856 4.376688 0.000000 14.403396 14.192180 16.248865 13.821254 15.986605 4.570616 4.559823 15.013954 8.387768 6.185619 8.343277 6.258340 10.377117 12.527152 9.755528 11.788078 12.047905 10.673743 14.936694 9.723271 15.060770 7.704208 3.964842 5.466996 3.407691 3.418467 2.173279 2.173105 1.093653 12.374355 12.826055 10.398572 10.563772 9.159931 9.121509 7.808240 15.491295 5.976448 2.536696 2.532178 0.000000 0.4187186 0.0472409 0.0455966 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= 289 289 289 292 293 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 106674 LenC2= 14571 LenP2D= 44382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.15D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 289 289 289 289 290 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1984.65637505964 -1983.76964429692 0.886730762719 -1985.00432456133 -1.234680264406 -1985.16179404445 -0.157469483123 -1985.30852156796 -0.146727523506 -1985.32957672641 -0.021055158448 -1985.33533838427 -0.005761657861 -1985.33598752254 -0.000649138268 -1985.33610902327 -0.000121500733 -1985.33612011614 -0.000011092871 -1985.33621955051 -0.000099434365 -1985.33621898397 0.000000566541 -1985.33622028311 -0.000001299142 -1985.33622750965 -0.000007226537 -1985.33622767049 -0.000000160843 -1985.33622767501 -0.000000004525 -1985.33622767529 -0.000000000275 -1985.33622767522 0.000000000071 -1985.33622767527 -0.000000000057 -1985.33622768 19 1.979731391871e+03 -1.048363288572e+04 3.616351383836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333548 IEndB= 333548 NGot= 939524096 MDV= 939311195 LenX= 939311195 LenY= 939207070 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. -3.45791381e+00 -5.92760985e-01 4.47835595e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 9 9 9 9 9 9 8 8 8 7 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 -0.019435788 -0.118207514 0.080066447 -0.046318825 -0.005315309 0.046802043 0.066145412 -0.015281628 -0.000719550 -0.060899160 0.014849629 -0.016720344 0.040421601 0.013367084 0.047337193 0.023968857 -0.036774827 -0.041640671 0.037441043 0.029945300 0.036911058 0.051898875 0.101096407 -0.130055380 0.020674730 0.045242752 -0.042295311 0.030780899 -0.052786436 0.039683374 0.000139756 -0.003936617 0.003605099 -0.004980874 -0.006563898 0.006621285 -0.000836064 0.001247538 0.000239572 -0.031888867 0.003664096 0.008102876 -0.013628772 -0.001122338 0.002900192 0.000807298 -0.004084908 0.000763917 0.004835204 0.008515774 -0.008958355 -0.000271494 0.012550959 -0.009844299 -0.001573173 0.029695658 -0.003527126 -0.006693656 -0.006676233 0.006912107 0.020961687 -0.014652479 -0.037290593 -0.020752746 -0.042324900 0.039473992 -0.009921307 0.000649305 0.001056549 -0.012495500 0.052583769 -0.042614404 -0.018494220 0.026939512 0.030216519 -0.028347572 -0.021584711 -0.026738697 -0.006891230 -0.003318062 -0.003755235 -0.005270139 0.004232403 0.005223103 -0.010425769 0.001093272 0.000842237 0.001125369 -0.001907637 0.001124643 0.001391362 -0.001640533 0.000624489 0.001473452 -0.004795289 0.003542590 0.003024797 -0.000135165 -0.000446576 -0.003571062 0.001334168 0.002708476 -0.004416785 -0.001850712 -0.001272641 -0.002789478 0.009920636 -0.008378462 -0.003768042 -0.008928522 0.006689232 0.005246982 -0.004828920 0.003246742 0.001548187 -0.001630428 -0.001950270 0.002158633 0.001328085 0.001524943 -0.000373621 0.000090716 -0.000010761 0.130055380 0.028940352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1985.41408602565 -1985.41414672427 -0.000060698620 -1985.41413939883 0.000007325443 -1985.41414734399 -0.000007945162 -1985.41414750699 -0.000000162999 -1985.41414754993 -0.000000042936 -1985.41414755616 -0.000000006237 -1985.41414755651 -0.000000000343 -1985.41414755660 -0.000000000094 -1985.41414755661 -0.000000000012 -1985.41414756 10 1.977325232452e+03 -1.038085676317e+04 3.566760982463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333548 IEndB= 333548 NGot= 939524096 MDV= 939311195 LenX= 939311195 LenY= 939207070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74122 1.22704 0.98177 1.00256 1.13778 0.83481 1.79542 1.80137 1.79249 0.21009 0.20978 0.21064 0.67465 0.74129 0.63280 0.40923 0.64202 0.31286 1.13103 0.86125 1.03067 0.91719 1.30921 1.40868 1.18713 0.44003 0.48501 0.36620 1.13104 0.86124 1.03122 0.91675 1.13281 1.38491 1.38608 0.34441 0.47354 0.48526 1.13103 0.86128 1.02888 0.92310 1.12706 1.35690 1.42078 0.35168 0.47811 0.49294 1.13104 0.86128 1.02909 0.92136 1.29532 1.29813 1.31067 0.44704 0.44863 0.43422 1.13099 0.86131 1.02621 0.92017 1.38032 1.39295 1.14167 0.47769 0.50412 0.36222 1.13100 0.86128 1.02973 0.91519 1.33465 1.38881 1.18999 0.43944 0.49398 0.37426 1.13286 0.85896 0.97726 1.02478 1.21057 1.12254 0.91950 0.51640 0.46629 0.36925 1.13252 0.85918 0.97376 0.85858 1.28442 1.05964 1.03705 0.43265 0.34249 0.27804 1.13251 0.85918 0.96987 0.88215 1.22789 1.04686 1.10616 0.36583 0.33736 0.33626 1.15910 0.83110 0.82053 0.76351 0.98099 1.09161 1.06268 0.14844 0.35373 0.27540 1.15920 0.83105 0.82999 0.74643 0.97629 1.09062 1.04580 0.18969 0.34789 0.23585 1.17437 0.81395 0.75358 0.39740 0.90886 0.82172 0.85358 -0.07091 0.07388 -0.02052 1.17442 0.81391 0.74282 0.60654 0.79264 0.87568 0.90969 -0.00511 0.19744 0.13745 1.17439 0.81397 0.76343 0.37148 0.80885 0.85724 0.90371 -0.07187 0.07599 -0.02469 1.17436 0.81399 0.75113 0.54738 0.91147 0.83541 0.87524 0.01296 0.24092 0.18600 1.17437 0.81400 0.75292 0.56662 0.92588 0.80746 0.88275 -0.03874 0.15721 0.16602 1.17434 0.81403 0.75235 0.55756 0.91623 0.83310 0.87790 0.01375 0.20939 0.16438 1.17485 0.81375 0.78802 0.52212 0.66269 0.90600 0.75217 0.06551 0.09957 0.09340 1.17417 0.81428 0.72071 0.74730 0.92712 0.91803 0.89511 0.22219 0.21642 0.18621 1.17468 0.81406 0.79816 0.44374 0.66695 0.79144 0.95552 0.04907 0.03585 0.14211 1.17446 0.81433 0.79096 0.13920 0.83106 0.82201 0.84413 0.11244 0.13627 0.09736 1.17423 0.81395 0.74395 0.48193 0.89623 0.84959 0.90033 -0.01883 0.27614 -0.04111 1.17450 0.81403 0.78871 0.24146 0.89850 0.78330 0.81056 0.06001 0.11305 0.10665 1.17453 0.81381 0.77982 0.34696 0.93302 0.84023 0.70927 -0.08349 0.18753 0.01828 1.17453 0.81382 0.78086 0.34084 0.88739 0.82155 0.77188 -0.04158 0.17590 0.00881 1.17432 0.81414 0.75034 0.54843 0.90144 0.79078 0.94722 0.07886 0.23980 0.12510 1.17433 0.81414 0.75115 0.55065 0.89609 0.78704 0.95445 0.06209 0.24192 0.14466 1.17443 0.81415 0.76091 0.51481 0.95478 0.73673 0.90504 0.13025 0.22498 -0.07447 0.51365 0.23142 0.50403 0.20393 0.50432 0.18499 0.51058 0.25097 0.50546 0.24686 0.50585 0.25073 0.46665 0.12535 0.49940 0.22440 0.48036 0.14384 0.50675 0.22069 0.50709 0.22102 0.51229 0.23532 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S F F F F F F O O O N 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 0.642184 -0.136393 -0.147249 -0.171769 -0.176775 -0.197662 -0.158343 -0.598413 -0.258326 -0.264044 -0.487086 -0.452802 0.294086 -0.245473 0.327502 -0.348867 -0.208506 -0.313029 0.121918 -0.821548 0.128417 0.237781 -0.076394 0.209239 0.280036 0.266006 -0.370425 -0.376521 -0.141616 0.254935 0.292043 0.310694 0.238456 0.247680 0.243425 0.408005 0.276196 0.375806 0.272554 0.271885 0.252394 0.00000 -4.15167291e+00 -7.85236209e-01 7.01983584e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.5525 -1.9959 1.7843 10.8868 -140.0393 -172.8818 -184.9941 -8.8938 2.5014 -3.4091 25.9324 -6.9100 -19.0224 -8.8938 2.5014 -3.4091 -923.8913 150.1279 114.9213 -33.6919 38.9806 53.3788 -95.4212 54.9780 28.5187 -33.1993 -20628.5372 -1202.0275 -1948.4528 -194.2844 47.2364 -244.1536 57.0488 272.1370 74.5042 -4265.5061 -4417.8271 -510.8054 -159.4519 64.1006 -28.6008 0 -1985.4141476 4.914E-9 2.117E-5 19.2801318,-5.1374375,-14.1426943,-6.6123125,1.8597258,-2.5345627 C01 [X(C17H12F6N2O3S1)] -4.1516729 -0.7852362 0.7019836 @ 0.000083625 0.000057536 -0.000010516 -0.000017707 -0.000007864 0.000025260 -0.000009528 -0.000007067 0.000011160 -0.000009006 -0.000008232 0.000001070 -0.000008246 -0.000023633 -0.000012849 0.000013528 0.000010631 -0.000010180 -0.000009437 0.000009704 0.000007366 -0.000022117 -0.000040666 0.000041906 0.000003650 0.000012353 -0.000042240 0.000034412 -0.000002802 0.000019697 -0.000004111 -0.000030308 -0.000010005 0.000009921 -0.000000431 -0.000014177 -0.000018383 0.000002290 0.000004010 -0.000068662 0.000021695 0.000003976 0.000001621 0.000020229 0.000015424 0.000023737 -0.000009705 0.000006207 0.000014627 0.000009618 -0.000003023 0.000000645 -0.000007611 -0.000019941 0.000026486 -0.000054777 -0.000073801 0.000004209 0.000015256 0.000001810 -0.000000831 0.000026113 0.000016966 -0.000007783 0.000023521 0.000064777 0.000040391 0.000011134 -0.000040715 -0.000037452 -0.000008024 -0.000024076 -0.000033287 0.000000771 0.000018542 0.000001958 -0.000006014 0.000019647 0.000016655 0.000004237 0.000001266 -0.000013568 0.000009374 -0.000008803 -0.000016598 0.000000210 0.000018010 -0.000002642 -0.000003226 -0.000002610 0.000002109 -0.000007739 0.000001427 0.000000031 0.000000115 0.000007211 -0.000000222 -0.000016278 -0.000009039 -0.000001247 -0.000001984 -0.000004020 -0.000007930 -0.000008059 0.000001012 -0.000006253 -0.000009994 -0.000008306 0.000010446 0.000002131 -0.000007189 -0.000009622 0.000002231 0.000013975 0.000004404 0.000008301 -0.000004890 0.000008970 -0.000000294 0.000007419 0.000003208 0.000007256 -0.000001757 426.24891919999976 AuxInfo=1/0/N:20,29,27,28,17,18,16,13,14,25,26,15,23,24,21,22,19,6,7,4,5,2,3,11,12,10,9,8,1/E:(3,4)(10,11)(18,19)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,26.1,27.1,28.1,29.3/rA:41S3FFFFFFO1O1O1NNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;;;;;;s1;s11s13;s13s14;s14;s15s17;s1s2s3;s13;s4s5s19;s9s11s12;;s10s12s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s20;s20;s20;s11;s21;s12;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000180829 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H12F6N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 426.24891919999976 0 1 AuxInfo=1/0/N:20,29,27,28,17,18,16,13,14,25,26,15,23,24,21,22,19,6,7,4,5,2,3,11,12,10,9,8,1/E:(3,4)(10,11)(18,19)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,26.1,27.1,28.1,29.3/rA:41S3FFFFFFO1O1O1NNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;;;;;;s1;s11s13;s13s14;s14;s15s17;s1s2s3;s13;s4s5s19;s9s11s12;;s10s12s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s20;s20;s20;s11;s21;s12;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21722.inp" -scrdir="/scratch/" chk=000180829-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 000180829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 19 19 19 19 19 19 16 16 16 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 1 1 1 1 1 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000044 0.077762 0.026625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.330480e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2851.3564860660 322 756 322 111 111 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426.24891919999976 AuxInfo=1/0/N:20,29,27,28,17,18,16,13,14,25,26,15,23,24,21,22,19,6,7,4,5,2,3,11,12,10,9,8,1/E:(3,4)(10,11)(18,19)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,26.1,27.1,28.1,29.3/rA:41S3FFFFFFO1O1O1NNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;;;;;;s1;s11s13;s13s14;s14;s15s17;s1s2s3;s13;s4s5s19;s9s11s12;;s10s12s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s20;s20;s20;s11;s21;s12;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.868633 0.000000 2.782173 2.281604 0.000000 3.446425 2.734462 3.626391 0.000000 4.223046 3.061722 2.732522 2.300818 0.000000 10.838261 11.288039 13.044002 10.550846 12.834963 0.000000 10.803676 10.086414 12.265146 10.141523 12.118473 4.858916 0.000000 1.669114 4.059463 3.496547 3.534537 4.251012 11.155510 11.693921 0.000000 7.052326 7.708520 9.216392 6.501897 8.797887 4.308185 6.333767 7.113184 0.000000 8.371615 8.152990 10.168386 8.200766 10.280761 4.116256 2.753781 9.215008 4.218713 0.000000 6.088226 6.325444 8.114340 5.945502 8.139097 4.978829 5.213443 6.700760 2.375141 2.673004 0.000000 8.383720 8.581162 10.410195 7.894336 10.155225 2.760248 4.140915 8.814865 2.321822 2.334779 2.374206 0.000000 4.178891 4.273804 6.046324 4.759598 6.628509 7.305521 6.672621 5.246635 4.426733 4.237750 2.426315 4.769866 0.000000 1.885116 3.123977 4.181441 3.279601 4.926639 9.006413 8.993117 2.815111 5.311602 6.533650 4.205444 6.510546 2.438751 0.000000 4.671515 5.099019 6.758585 4.799267 6.935899 6.300750 6.445835 5.324910 3.017463 3.912577 1.417731 3.743255 1.435285 2.788644 0.000000 2.860512 3.182347 4.725834 4.052417 5.647201 8.614841 8.034005 4.132778 5.397585 5.644447 3.713661 6.087073 1.411421 1.407387 2.442129 0.000000 2.820005 4.185011 5.151267 3.364529 5.339847 8.251475 8.852944 2.974065 4.268059 6.358352 3.763647 5.844210 2.863161 1.402436 2.449719 2.463606 0.000000 4.137325 5.064478 6.379961 4.177594 6.362113 6.865386 7.646443 4.370408 2.918507 5.153178 2.489684 4.447379 2.486052 2.415798 1.421675 2.832717 1.407354 0.000000 2.064787 1.404442 1.410832 2.403269 2.433068 11.701389 11.027016 2.895614 7.846388 8.913930 6.790037 9.051959 4.850483 2.997046 5.448746 3.615634 3.894301 5.055208 0.000000 5.397629 5.025742 6.961312 5.938074 7.660588 7.231159 5.766010 6.638087 5.196898 3.566860 2.857691 4.836501 1.517798 3.833794 2.574770 2.543825 4.380946 3.881414 5.878661 0.000000 2.945523 2.469002 2.419041 1.422867 1.425110 11.720025 11.306532 2.974937 7.645456 9.270569 6.995156 9.079774 5.472054 3.575855 5.721993 4.453046 3.960274 5.068664 1.536216 6.640450 0.000000 7.036944 7.425893 9.132326 6.621974 8.898659 3.959431 5.232899 7.388465 1.261100 2.976445 1.381494 1.446659 3.749882 5.185831 2.507584 4.940902 4.423896 3.019400 7.769770 4.221209 7.764299 0.000000 10.442799 10.330516 12.327940 9.973357 12.157354 2.432221 2.431428 11.068268 4.766895 2.423277 4.381454 2.465223 6.457685 8.564251 5.792002 7.864154 8.108252 6.752991 11.010583 5.970792 11.165861 3.865950 0.000000 8.938760 8.886648 10.847710 8.567377 10.751138 2.943003 2.881955 9.586217 3.646647 1.274013 2.888503 1.392330 4.971775 7.060708 4.292879 6.373357 6.636316 5.303408 9.533116 4.599982 9.721502 2.559620 1.504295 0.000000 11.288336 11.420557 13.327556 10.874964 13.116939 1.413236 3.679778 11.769959 5.063445 3.669194 5.234671 3.020923 7.465573 9.417547 6.639180 8.846440 8.812732 7.422703 11.991716 7.128892 12.075587 4.435023 1.418662 2.586773 0.000000 11.258915 10.842320 12.946808 10.674437 12.769607 3.691490 1.394439 12.012571 6.015780 2.964372 5.335753 3.712899 7.154819 9.398798 6.696148 8.559679 9.084601 7.779469 11.662030 6.423712 11.871283 5.036254 1.422436 2.546488 2.390164 0.000000 12.682258 12.756941 14.697351 12.220994 14.454905 2.400645 4.200198 13.169768 6.400408 4.860918 6.621764 4.405011 8.818083 10.810514 8.030364 10.208791 10.212341 8.820633 13.362846 8.391299 13.440659 5.824850 2.495092 3.887212 1.400590 2.806741 0.000000 12.657854 12.230312 14.346360 12.038679 14.133140 4.200712 2.389465 13.394562 7.194548 4.338591 6.703906 4.914586 8.551526 10.795693 8.079527 9.957127 10.455025 9.131092 13.062013 7.787436 13.253738 6.304815 2.489200 3.856526 2.787781 1.404568 2.450695 0.000000 13.310835 13.120894 15.165101 12.751999 14.922650 3.689732 3.681387 13.924337 7.352653 5.118124 7.250094 5.185845 9.292592 11.434018 8.662137 10.703142 10.959150 9.588300 13.851444 8.670231 13.981976 6.630045 2.871199 4.373638 2.412782 2.425541 1.412307 1.411225 0.000000 2.996746 2.897736 4.411658 4.503942 5.727424 9.439140 8.445860 4.531234 6.437811 6.189192 4.590866 6.936176 2.167516 2.184621 3.437263 1.095678 3.454470 3.928370 3.535003 2.737863 4.669571 5.889055 8.517481 7.060353 9.573097 9.090594 10.903428 10.474062 11.303713 0.000000 2.904263 4.621134 5.167579 3.356928 5.173404 8.864065 9.800344 2.419614 4.726319 7.322681 4.674768 6.573823 3.958538 2.165584 3.455299 3.445677 1.095885 2.191841 4.009375 5.476253 3.795969 5.128247 8.928727 7.491162 9.534934 9.965608 10.926569 11.314925 11.746081 4.344225 0.000000 4.996073 6.001127 7.228632 4.719332 6.948937 6.381049 7.752719 4.932441 2.185784 5.345458 2.729315 4.151016 3.467277 3.413746 2.175214 3.923785 2.177051 1.091233 5.898822 4.748501 5.693431 2.718468 6.583807 5.231749 7.081906 7.718161 8.458853 9.011539 9.333168 5.019459 2.540940 0.000000 5.305232 4.706267 6.589744 6.119999 7.573329 8.272987 6.479558 6.729517 6.257767 4.500505 3.944566 5.926707 2.168980 4.036038 3.484183 2.631904 4.880325 4.654870 5.669653 1.101804 6.634615 5.315640 6.923446 5.611498 8.116254 7.254931 9.338239 8.583116 9.534922 2.360296 5.948632 5.614826 0.000000 6.098983 5.315655 7.426727 6.046333 7.803984 6.998128 4.982388 7.281662 5.170662 3.118168 2.859288 4.539227 2.187795 4.486773 2.911333 3.284964 4.902168 4.253390 6.290746 1.107182 6.903615 4.114092 5.473900 4.175396 6.737026 5.776039 7.954825 7.138822 8.117660 3.511004 5.981936 5.006117 1.779135 0.000000 6.077697 6.037830 7.862462 6.884712 8.666786 6.649734 5.425203 7.258600 5.165118 3.089640 2.855999 4.533412 2.190045 4.496972 2.914062 3.287080 4.909587 4.258032 6.804172 1.107251 7.580608 4.108026 5.457892 4.156962 6.548002 5.950247 7.777780 7.271003 8.083846 3.511601 5.987445 5.008695 1.780837 1.779555 0.000000 6.626797 6.605332 8.521762 6.560829 8.669924 4.913026 4.393074 7.425016 3.230382 1.792484 1.039161 2.425461 2.585118 4.768550 2.122773 3.990362 4.571646 3.412176 7.242863 2.411100 7.584212 2.039205 3.873823 2.387500 4.912334 4.652096 6.249558 6.041968 6.719754 4.684188 5.554744 3.759354 3.502552 2.244003 2.234475 0.000000 2.918888 3.393265 2.827825 2.068377 2.076977 11.917118 11.925883 2.341053 7.726166 9.763919 7.333790 9.373807 5.938983 3.777893 6.031948 4.900592 3.936684 5.157067 2.191413 7.235660 1.104816 7.995572 11.580484 10.129594 12.393345 12.388536 13.771893 13.768582 14.409029 5.219855 3.480277 5.664034 7.296561 7.586608 8.092626 8.023897 0.000000 9.091856 9.397599 11.163937 8.489199 10.776398 2.131915 4.625737 9.376434 2.422969 3.240995 3.257703 1.024691 5.682757 7.245193 4.543953 6.950769 6.436095 5.029572 9.789151 5.843530 9.705356 2.059715 2.608991 2.094597 2.688275 3.939531 3.997087 4.943695 4.958988 7.848257 7.048773 4.530970 6.937918 5.551465 5.530400 3.435682 9.930075 0.000000 13.326330 13.562507 15.436899 12.911853 15.175223 2.604443 5.292579 13.718198 6.829948 5.784973 7.328282 5.057467 9.585548 11.470824 8.712923 10.952698 10.787329 9.392662 14.094328 9.254096 14.128343 6.414735 3.467700 4.747132 2.161487 3.898927 1.092646 3.453328 2.198103 11.691386 11.434088 8.939088 10.223696 8.880529 8.611877 7.054687 14.393775 4.488781 0.000000 13.289464 12.670105 14.839409 12.603817 14.625583 5.293191 2.591232 14.105417 8.121010 4.993510 7.464119 5.837863 9.149089 11.450259 8.797671 10.535915 11.198340 9.911545 13.584864 8.263720 13.811641 7.181822 3.462254 4.705458 3.880140 2.159515 3.451723 1.092808 2.194211 10.973637 12.092936 9.858886 8.970610 7.546059 7.788086 6.728439 14.390443 5.938856 4.376688 0.000000 14.403396 14.192180 16.248865 13.821255 15.986606 4.570616 4.559823 15.013955 8.387768 6.185620 8.343278 6.258341 10.377117 12.527153 9.755528 11.788078 12.047905 10.673744 14.936695 9.723272 15.060771 7.704209 3.964843 5.466996 3.407692 3.418468 2.173280 2.173106 1.093654 12.374355 12.826055 10.398572 10.563772 9.159931 9.121509 7.808241 15.491296 5.976448 2.536696 2.532178 0.000000 C17H12F6N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426.24891919999976 AuxInfo=1/0/N:20,29,27,28,17,18,16,13,14,25,26,15,23,24,21,22,19,6,7,4,5,2,3,11,12,10,9,8,1/E:(3,4)(10,11)(18,19)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,26.1,27.1,28.1,29.3/rA:41S3FFFFFFO1O1O1NNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;;;;;;s1;s11s13;s13s14;s14;s15s17;s1s2s3;s13;s4s5s19;s9s11s12;;s10s12s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s20;s20;s20;s11;s21;s12;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4187186 0.0472409 0.0455966 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= 20503 NPrTT= 106674 LenC2= 14571 LenP2D= 44382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.15D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 289 289 289 289 291 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1984.68318932204 -1982.96631867647 1.716870645569 -1984.40331048001 -1.436991803539 -1984.63746078322 -0.234150303210 -1985.33806215120 -0.700601367980 -1985.38653647787 -0.048474326674 -1985.40725397345 -0.020717495580 -1985.41245322126 -0.005199247807 -1985.41386643476 -0.001413213500 -1985.41411530210 -0.000248867340 -1985.41414046348 -0.000025161378 -1985.41410440582 0.000036057660 -1985.41411422453 -0.000009818711 -1985.41410600632 0.000008218213 -1985.41411640321 -0.000010396899 -1985.41411764815 -0.000001244934 -1985.41411768103 -0.000000032881 -1985.41411768310 -0.000000002068 -1985.41411768328 -0.000000000186 -1985.41411768323 0.000000000049 -1985.41411768 20 1.977325384823e+03 -1.038085716380e+04 3.566761175229e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334072 IEndB= 334072 NGot= 939524096 MDV= 939310671 LenX= 939310671 LenY= 939206546 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523360 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= 590000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 8.52D+02 9.83D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 4.02D+02 4.59D+00. 123 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 2.07D+00 1.59D-01. 123 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 2.27D-03 4.24D-03. 114 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 8.47D-07 6.35D-05. 32 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 8.80D-11 6.88D-07. 3 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 1.59D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 641 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.668 6.660 226.556 13.911 -12.252 131.792 657.192 3.131 573.712 32.395 -46.202 234.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5673.100S 2017-09-20T09:03:15.000+02:00 -88.21699 -24.32553 -24.32500 -24.32143 -24.31001 -24.29929 -24.29762 -18.79036 -18.76638 -18.75999 -14.07742 -14.05757 -10.10968 -10.08856 -10.06414 -10.06324 -10.04542 -10.04249 -9.98458 -9.97509 -9.96844 -9.96149 -9.95904 -9.95233 -9.94206 -9.93448 -9.92588 -9.91916 -9.91091 -7.81365 -5.83394 -5.83253 -5.82648 -1.18422 -1.15410 -1.15032 -1.14371 -1.13020 -1.10205 -1.01166 -0.98690 -0.91130 -0.89297 -0.87806 -0.84298 -0.80234 -0.75487 -0.73987 -0.73137 -0.72756 -0.71270 -0.67180 -0.65167 -0.64197 -0.61330 -0.60620 -0.59873 -0.59280 -0.56108 -0.54641 -0.53923 -0.52765 -0.52297 -0.52219 -0.51042 -0.50881 -0.50066 -0.48769 -0.48349 -0.47342 -0.46970 -0.46383 -0.45093 -0.43708 -0.43454 -0.43072 -0.42282 -0.41463 -0.41035 -0.40381 -0.40056 -0.39953 -0.39144 -0.39035 -0.38703 -0.38303 -0.37972 -0.37632 -0.37492 -0.37205 -0.36261 -0.36002 -0.35824 -0.35290 -0.35186 -0.35026 -0.34675 -0.34013 -0.33670 -0.32593 -0.32220 -0.29831 -0.28264 -0.27063 -0.26664 -0.26109 -0.24588 -0.24269 -0.23333 -0.22021 -0.21227 -0.12494 -0.09918 -0.08404 -0.06831 -0.05554 -0.05456 -0.04576 -0.03248 -0.01993 -0.00917 -0.00043 0.00579 0.04088 0.05258 0.06594 0.07706 0.07932 0.08485 0.09395 0.09597 0.09917 0.10710 0.10874 0.11120 0.11718 0.12587 0.13017 0.13952 0.14552 0.15870 0.16266 0.16312 0.16627 0.17519 0.18057 0.18339 0.19321 0.20453 0.21603 0.22041 0.22564 0.23273 0.24058 0.24475 0.24966 0.25181 0.25925 0.26855 0.27030 0.27505 0.28287 0.28599 0.28856 0.29298 0.29995 0.30328 0.30869 0.31532 0.31859 0.32186 0.32489 0.33194 0.33381 0.33978 0.34171 0.34532 0.35120 0.35260 0.35689 0.36366 0.36587 0.37245 0.37701 0.38149 0.38295 0.39009 0.39597 0.40641 0.41107 0.41544 0.42111 0.42916 0.44674 0.45118 0.47222 0.47658 0.47761 0.48012 0.48958 0.49289 0.51021 0.52039 0.52677 0.54069 0.55174 0.55552 0.56855 0.57309 0.58693 0.59499 0.60069 0.60723 0.61667 0.63407 0.64228 0.66490 0.67939 0.69106 0.69301 0.71521 0.72176 0.72401 0.74384 0.74938 0.75808 0.76219 0.79126 0.80596 0.81007 0.81679 0.83009 0.84027 0.84384 0.85093 0.85329 0.86509 0.87898 0.89246 0.89629 0.90018 0.90847 0.91630 0.92116 0.93613 0.94119 0.95156 0.96549 0.97052 0.98048 1.00172 1.01329 1.01767 1.02127 1.02694 1.04245 1.04662 1.05839 1.06842 1.07011 1.07975 1.08286 1.09372 1.09922 1.10517 1.11100 1.11483 1.13791 1.14876 1.18913 1.19083 1.20770 1.21531 1.29217 1.33334 1.33840 1.37425 1.40356 1.42080 1.46901 1.49891 1.68816 1.72784 1.76150 1.83107 1.85799 1.93357 1.95782 1.98149 5.06152 5.12297 5.13421 7.47141 22.19740 22.24577 22.28880 22.38433 22.43394 22.46528 22.49105 22.50638 22.54125 22.57521 22.58656 22.61166 22.62861 22.64476 22.70946 22.71284 22.77418 31.43621 31.50496 41.42650 41.51722 41.53188 52.88420 52.91065 52.93139 52.95039 52.96713 52.97398 191.72720 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S F F F F F F O O O N 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 0.642244 -0.136396 -0.147260 -0.171792 -0.176788 -0.197698 -0.158347 -0.598440 -0.258297 -0.264077 -0.486964 -0.452787 0.294313 -0.245713 0.327092 -0.349128 -0.208015 -0.312819 0.121830 -0.821567 0.128606 0.237710 -0.076430 0.209254 0.280118 0.266020 -0.370433 -0.376529 -0.141556 0.254952 0.291947 0.310675 0.238441 0.247666 0.243413 0.408005 0.276148 0.375767 0.272572 0.271883 0.252379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S F F F F F F O O O N N C C C C C C C C C C C C C C C C C 0.642244 -0.136396 -0.147260 -0.171792 -0.176788 -0.197698 -0.158347 -0.598440 -0.258297 -0.264077 -0.078959 -0.077020 0.294313 -0.245713 0.327092 -0.094176 0.083932 -0.002143 0.121830 -0.092046 0.404754 0.237710 -0.076430 0.209254 0.280118 0.266020 -0.097861 -0.104646 0.110823 0.00000 4.17679187e+00 8.00859612e-01 -5.08852224e-01 4.25667682e+02 6.65955768e+00 2.26555512e+02 1.39108320e+01 -1.22518827e+01 1.31792155e+02 -4.9157 -0.0009 -0.0001 0.0007 0.8457 2.3108 12.9453 14.0275 22.3915 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7750 13.9542 22.1627 30.4739 33.0425 41.3662 50.6669 58.0845 78.9598 98.5017 117.1471 129.7912 130.6110 148.1039 171.5638 181.1665 190.5923 197.2108 202.7386 216.5289 228.5963 234.2703 247.1670 252.8394 272.5984 286.4832 292.0531 327.1732 338.2997 377.8028 383.1652 396.1503 411.4203 433.1434 446.6105 463.0978 477.2325 484.9394 496.5675 520.4712 522.0968 526.2462 565.1135 572.6393 576.8021 599.4723 660.1845 669.5879 677.8251 728.7232 739.7303 747.3431 758.1449 760.8578 802.3161 804.7612 806.5275 813.8406 838.4644 875.9972 878.3896 885.1139 886.4859 892.6714 941.2308 967.7310 971.9095 980.3196 996.3222 1002.3731 1004.3889 1041.8712 1044.6469 1053.3129 1078.2810 1103.3594 1129.0805 1168.1441 1171.0236 1187.5497 1191.9017 1210.7584 1234.1265 1258.0174 1278.7226 1286.2362 1289.6809 1330.2923 1375.9715 1382.9934 1402.6011 1406.1892 1437.7472 1438.5889 1458.1461 1467.6350 1478.2989 1485.0940 1540.7986 1569.8899 1582.8764 1598.5616 1620.9417 1626.0695 1675.7917 2973.1384 3046.1052 3069.6372 3096.0878 3137.3343 3144.0366 3165.0058 3185.1805 3193.0997 3195.1482 3228.2225 3520.0920 9.1524 11.1296 10.7109 7.0894 10.6711 8.6637 9.0369 6.4786 6.9629 9.1611 10.4988 9.9739 13.3013 5.3273 3.7515 4.4424 5.1000 3.1868 2.2518 7.1144 4.8266 9.9325 9.7548 12.8946 5.0727 10.5302 9.0649 12.0434 10.6363 8.9858 12.0312 11.5925 10.2650 7.0586 3.0384 5.8630 5.1624 9.8574 5.9823 7.0410 6.0108 14.1905 6.6928 3.8287 5.3878 5.9685 2.0985 4.0406 5.1357 6.8774 3.3297 2.5875 7.6126 2.2285 10.3434 3.7154 3.9628 5.9417 6.4099 1.3420 1.3613 1.3983 5.2862 1.2288 7.0460 6.3944 1.3510 7.9342 1.5933 1.3870 5.3367 1.7460 5.9009 2.4151 2.0669 2.5872 1.7700 1.1358 5.9657 3.8367 2.0901 2.1369 4.1665 2.6996 1.4525 1.2443 2.0892 1.3579 10.8209 5.5358 3.4844 1.3358 2.6736 2.6079 2.5280 1.8750 1.0525 1.5602 3.0754 5.2137 6.4531 5.2120 5.6552 3.6393 4.0786 1.0394 1.0975 1.0873 1.0971 1.0920 1.0908 1.0885 1.0932 1.0945 1.0998 1.0821 1.0779 0.0009 0.0013 0.0031 0.0039 0.0069 0.0087 0.0137 0.0129 0.0256 0.0524 0.0849 0.0990 0.1337 0.0688 0.0651 0.0859 0.1092 0.0730 0.0545 0.1965 0.1486 0.3212 0.3511 0.4857 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