Gaussian 09 GINC-KIMIK2105 CBGUSER 000027618 EM64L-G09RevD.01 30-Apr-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 241.17570319999987 0 1 AuxInfo=1/0/N:11,12,15,16,17,18,7,10,6,9,8,14,5,19,13,4,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,12.3,14.3,15.3,19.1/rA:39FO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s3s4;s3s5;s4;s10;s11;s2s12;s13;s14;s14;s15;s16;s1s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27691.inp" -scrdir="/scratch/" chk=000027618.chk nprocshared=8 mem=21GB #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 000027618 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 13 8 9 31 5 6 8 10 7 9 20 7 21 22 23 24 25 26 27 28 11 29 30 12 32 33 13 34 35 14 15 16 17 36 18 37 19 38 19 39 1.3393 1.229 1.4681 1.4681 1.0183 1.5342 1.5422 1.5238 1.5128 1.5447 1.5202 1.0958 1.5328 1.0946 1.0958 1.0945 1.0952 1.0947 1.0971 1.0967 1.0941 1.5314 1.0982 1.0968 1.5292 1.0973 1.0957 1.5212 1.0957 1.0958 1.4927 1.3759 1.376 1.395 1.0837 1.3949 1.0855 1.395 1.086 1.3951 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 8 8 9 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 7 7 21 5 5 5 6 6 23 3 3 3 4 4 25 3 3 3 5 5 27 4 4 4 11 11 29 10 10 10 12 12 32 11 11 11 13 13 34 2 2 12 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 31 31 6 8 10 8 10 10 7 9 20 9 20 20 7 21 22 21 22 22 6 23 24 23 24 24 4 25 26 25 26 26 5 27 28 27 28 28 11 29 30 29 30 30 12 32 33 32 33 33 13 34 35 34 35 35 12 14 14 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 17 18 18 104.2797 110.9594 110.9078 89.7077 105.0861 115.409 118.822 112.7412 112.8273 89.8147 104.624 116.2897 117.0256 112.8681 113.8112 89.962 115.3571 116.2371 114.6229 111.671 108.2248 89.6666 114.3867 115.1212 114.306 114.0563 108.5262 107.2628 110.542 108.1687 112.0654 111.2182 107.5381 106.5747 109.314 110.9925 109.8798 112.1036 107.9574 110.6164 110.1637 111.1613 108.3899 110.3026 106.0736 111.799 109.7357 110.9638 109.3938 108.7461 106.026 112.2173 108.7553 108.635 108.8286 108.5986 109.7869 122.0696 119.2241 118.7063 118.6121 118.6092 122.7787 118.6128 123.9303 117.4569 118.6203 122.5685 118.8111 120.0001 120.0616 119.9383 119.992 120.0468 119.9611 119.9976 120.0064 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 9 9 9 31 31 31 8 8 8 31 31 31 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 8 8 8 4 4 4 9 9 9 20 20 20 4 4 4 7 7 7 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 29 29 29 30 30 30 10 10 10 32 32 32 33 33 33 11 11 34 34 35 35 2 2 12 12 13 13 16 16 13 13 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 39 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 25 26 4 25 26 5 27 28 5 27 28 7 9 20 7 9 20 7 9 20 7 21 22 7 21 22 7 21 22 3 25 26 3 25 26 3 25 26 11 29 30 11 29 30 11 29 30 6 23 24 6 23 24 6 23 24 3 27 28 3 27 28 3 27 28 5 23 24 5 23 24 5 23 24 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 2 14 2 14 2 14 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 1 18 1 18 1 17 1 17 -32.0697 -154.5183 87.9873 -151.5306 86.0208 -31.4736 35.3924 -83.31 157.7167 154.8882 36.1858 -82.7874 6.9395 124.8933 -108.6455 -112.9237 5.0302 131.4914 122.1249 -119.9212 6.54 -6.9938 -124.4294 107.2968 100.1198 -17.3158 -145.5896 -124.582 117.9824 -10.2914 16.4312 137.928 -101.6626 -81.7496 39.7473 160.1567 142.9881 -95.5151 24.8943 -162.3418 -42.5256 74.7597 -61.2147 58.6015 175.8868 76.8224 -163.3613 -46.076 -6.9823 -123.6812 109.601 -113.3486 129.9526 3.2347 111.6593 -5.0395 -131.7573 -24.8627 93.4689 -146.4842 72.569 -169.0994 -49.0524 -152.8489 -34.5173 85.5296 6.946 123.7174 -110.5912 125.0317 -118.1969 7.4945 -111.4424 5.329 131.0204 178.0426 -60.3944 56.4485 57.1666 178.7296 -64.4275 -58.5612 63.0018 179.8447 -178.2721 61.2729 -58.1854 59.9678 -60.4872 -179.9455 -55.4076 -175.8626 64.679 -0.5451 179.4127 119.8674 -60.1748 -120.653 59.3048 179.9638 -0.0465 0.0048 179.9944 179.9961 0.0439 0.0069 -179.9453 -179.9918 0.0118 -0.0026 -179.999 -0.0151 -179.9911 179.9402 -0.0358 0.0064 -179.9955 -179.9971 0.001 179.9758 0.0191 -0.0481 179.9952 -179.9714 -0.0147 0.0305 179.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 9925 LenP2D= 31909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.90D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00350 0.00375 0.00475 0.00605 0.00625 0.00864 0.01326 0.01498 0.01906 0.02154 0.02155 0.02155 0.02156 0.02209 0.02269 0.02292 0.02357 0.02554 0.02799 0.03160 0.03379 0.03550 0.03586 0.03746 0.04146 0.04291 0.04820 0.04893 0.04971 0.05004 0.05036 0.05224 0.05334 0.05611 0.05914 0.06244 0.06320 0.06397 0.06857 0.07236 0.07950 0.08103 0.08181 0.08305 0.08499 0.08911 0.09139 0.09592 0.10459 0.11223 0.12196 0.12288 0.13110 0.15460 0.16000 0.16001 0.16023 0.16039 0.16539 0.21659 0.21964 0.22018 0.22038 0.22368 0.23356 0.24027 0.25000 0.25044 0.25092 0.25480 0.26530 0.26799 0.27384 0.28295 0.29282 0.29348 0.29988 0.30410 0.31066 0.32314 0.33751 0.33923 0.33927 0.33985 0.34046 0.34103 0.34114 0.34145 0.34160 0.34173 0.34185 0.34229 0.34283 0.34312 0.34334 0.34489 0.35187 0.35276 0.35345 0.35600 0.36163 0.42581 0.42766 0.44634 0.46445 0.46916 0.48740 0.49928 0.52557 0.89974 RFO step: Lambda=-5.07578074D-08. 1 2 0.00059986 0.00000020 0.00000082 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.65738 2.39320 2.80303 2.80801 1.94020 3.01411 2.97926 2.92953 2.90463 2.96233 2.91578 2.08574 2.96214 2.08420 2.08803 2.08610 2.08441 2.08866 2.11850 2.11514 2.08958 2.92185 2.09923 2.10042 2.90905 2.09000 2.09107 2.89463 2.09921 2.09871 2.84536 2.68664 2.68868 2.66472 2.06748 2.65863 2.06863 2.65727 2.06657 2.66035 2.06667 1.86157 2.01526 2.01764 1.55569 1.81718 2.04764 1.98992 2.01768 1.98724 1.56826 1.83862 2.02589 2.01754 2.01047 1.96414 1.58013 1.98833 1.98896 1.98655 2.00355 1.90230 1.57876 1.99497 1.98260 2.00189 1.98933 1.90213 1.80093 1.93085 1.97753 1.96971 1.90028 1.88532 1.78784 1.97797 1.93300 1.91087 1.96802 1.88660 1.97520 1.89983 1.90821 1.90711 1.91198 1.85779 1.95946 1.92440 1.91831 1.90466 1.90652 1.84701 1.98209 1.92216 1.92109 1.89487 1.89685 1.84121 2.11239 2.09653 2.07427 2.14132 2.06410 2.07776 2.10876 2.10164 2.07279 2.11229 2.05895 2.11195 2.06098 2.12821 2.09399 2.05903 2.12934 2.09481 2.06718 2.06846 2.14755 -0.73139 -2.84257 1.32052 -2.99943 1.17257 -0.94752 0.73756 -1.31923 2.84030 3.00425 0.94745 -1.17621 -0.01836 2.01619 -2.08144 -2.01806 0.01648 2.20204 2.05158 -2.19706 -0.01150 0.01836 -2.01472 2.07062 1.85250 -0.18059 -2.37843 -2.07808 2.17202 -0.02582 0.41439 2.49895 -1.69106 -1.25154 0.83302 2.92620 2.66511 -1.53352 0.55966 -3.05397 -0.92992 1.09289 -1.25242 0.87163 2.89444 1.10139 -3.05775 -1.03494 0.01846 -2.03271 2.05266 -1.84887 2.38314 0.18532 2.09511 0.04394 -2.15388 -0.43912 1.66477 -2.51743 1.26058 -2.91872 -0.81773 -2.66263 -0.55875 1.54224 -0.01868 2.02639 -2.04689 2.01598 -2.22213 -0.01223 -2.05809 -0.01302 2.19688 3.07181 -1.08363 0.94598 0.95185 3.07960 -1.17397 -1.07715 1.05060 3.08021 3.12115 0.99188 -1.03099 0.98219 -1.14708 3.11323 -1.02951 3.12441 1.10154 -0.01081 3.13202 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-0.00022 0.00000 0.00001 -0.00020 0.00002 -0.00003 -0.00024 -0.00002 -0.00031 -0.00030 -0.00031 -0.00040 -0.00040 -0.00040 -0.00038 -0.00038 -0.00038 -0.00021 -0.00017 -0.00020 -0.00009 -0.00005 -0.00009 -0.00001 0.00003 -0.00001 -0.00011 -0.00002 0.00007 -0.00014 -0.00004 0.00004 -0.00016 -0.00006 0.00002 -0.00039 -0.00039 -0.00051 -0.00051 -0.00051 -0.00051 0.00009 0.00010 0.00009 0.00011 0.00003 0.00005 0.00001 0.00003 -0.00005 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00003 0.00001 2.65762 2.39325 2.80336 2.80843 1.94032 3.01402 2.97925 2.92935 2.90459 2.96235 2.91565 2.08573 2.96214 2.08419 2.08802 2.08608 2.08441 2.08862 2.11843 2.11507 2.08955 2.92184 2.09923 2.10043 2.90901 2.08998 2.09108 2.89455 2.09923 2.09870 2.84531 2.68657 2.68866 2.66474 2.06747 2.65862 2.06862 2.65722 2.06656 2.66031 2.06666 1.86117 2.01471 2.01702 1.55569 1.81723 2.04749 1.98997 2.01764 1.98730 1.56828 1.83861 2.02589 2.01754 2.01043 1.96417 1.58013 1.98828 1.98900 1.98639 2.00367 1.90234 1.57873 1.99498 1.98262 2.00192 1.98929 1.90213 1.80087 1.93083 1.97736 1.96978 1.90027 1.88550 1.78788 1.97776 1.93294 1.91091 1.96811 1.88671 1.97526 1.89978 1.90828 1.90699 1.91207 1.85773 1.95941 1.92442 1.91828 1.90471 1.90656 1.84699 1.98213 1.92207 1.92109 1.89482 1.89696 1.84118 2.11236 2.09651 2.07431 2.14121 2.06413 2.07785 2.10873 2.10166 2.07280 2.11224 2.05893 2.11202 2.06091 2.12828 2.09400 2.05897 2.12940 2.09482 2.06712 2.06839 2.14767 -0.73184 -2.84307 1.31993 -2.99827 1.17369 -0.94650 0.73781 -1.31895 2.84063 3.00291 0.94615 -1.17745 -0.01866 2.01589 -2.08170 -2.01842 0.01613 2.20172 2.05119 -2.19744 -0.01185 0.01866 -2.01423 2.07108 1.85286 -0.18003 -2.37791 -2.07761 2.17269 -0.02520 0.41498 2.49951 -1.69023 -1.25099 0.83354 2.92698 2.66560 -1.53306 0.56039 -3.05390 -0.93001 1.09275 -1.25246 0.87143 2.89419 1.10144 -3.05785 -1.03509 0.01877 -2.03242 2.05291 -1.84857 2.38343 0.18557 2.09542 0.04424 -2.15362 -0.43912 1.66455 -2.51742 1.26059 -2.91893 -0.81771 -2.66266 -0.55899 1.54223 -0.01899 2.02609 -2.04720 2.01558 -2.22253 -0.01264 -2.05847 -0.01339 2.19650 3.07160 -1.08379 0.94578 0.95176 3.07955 -1.17406 -1.07717 1.05063 3.08020 3.12103 0.99186 -1.03093 0.98205 -1.14713 3.11327 -1.02967 3.12434 1.10156 -0.01121 3.13162 2.13303 -1.00732 -2.15576 0.98707 -3.13693 0.00394 0.00344 -3.13888 3.14066 -0.00066 -0.00020 -3.14152 -3.14105 0.00055 -0.00015 3.14145 0.00037 3.14156 -3.14148 -0.00030 0.00031 -3.14115 -3.14129 0.00043 3.14110 -0.00021 -0.00009 -3.14140 -3.14144 -0.00013 0.00002 3.14134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.002835 0.000600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.045655e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 13 8 9 31 5 6 8 10 7 9 20 7 21 22 23 24 25 26 27 28 11 29 30 12 32 33 13 34 35 14 15 16 17 36 18 37 19 38 19 39 1.4062 1.2664 1.4833 1.4859 1.0267 1.595 1.5766 1.5502 1.5371 1.5676 1.543 1.1037 1.5675 1.1029 1.1049 1.1039 1.103 1.1053 1.1211 1.1193 1.1058 1.5462 1.1109 1.1115 1.5394 1.106 1.1065 1.5318 1.1109 1.1106 1.5057 1.4217 1.4228 1.4101 1.0941 1.4069 1.0947 1.4062 1.0936 1.4078 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 8 8 9 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 7 7 21 5 5 5 6 6 23 3 3 3 4 4 25 3 3 3 5 5 27 4 4 4 11 11 29 10 10 10 12 12 32 11 11 11 13 13 34 2 2 12 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 31 31 6 8 10 8 10 10 7 9 20 9 20 20 7 21 22 21 22 22 6 23 24 23 24 24 4 25 26 25 26 26 5 27 28 27 28 28 11 29 30 29 30 30 12 32 33 32 33 33 13 34 35 34 35 35 12 14 14 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 17 18 18 106.6601 115.4657 115.6021 89.1343 104.1167 117.3209 114.014 115.6048 113.8603 89.8548 105.3449 116.0748 115.5965 115.1917 112.5367 90.5349 113.9228 113.9588 113.8208 114.7948 108.9938 90.4565 114.3033 113.5947 114.6998 113.9803 108.9838 103.1859 110.6297 113.3044 112.8559 108.8783 108.0209 102.4359 113.3296 110.753 109.4848 112.7593 108.0942 113.1706 108.8525 109.3325 109.2696 109.5484 106.4433 112.2686 110.2599 109.911 109.1288 109.2358 105.8261 113.5654 110.1315 110.0701 108.5678 108.6813 105.4933 121.0312 120.122 118.8468 122.6888 118.2644 119.0467 120.8233 120.4149 118.7619 121.0252 117.9691 121.0057 118.0857 121.9376 119.9766 117.9736 122.0024 120.024 118.4404 118.5141 123.0455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 9 9 9 31 31 31 8 8 8 31 31 31 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 8 8 8 4 4 4 9 9 9 20 20 20 4 4 4 7 7 7 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 29 29 29 30 30 30 10 10 10 32 32 32 33 33 33 11 11 34 34 35 35 2 2 12 12 13 13 16 16 13 13 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 25 26 4 25 26 5 27 28 5 27 28 7 9 20 7 9 20 7 9 20 7 21 22 7 21 22 7 21 22 3 25 26 3 25 26 3 25 26 11 29 30 11 29 30 11 29 30 6 23 24 6 23 24 6 23 24 3 27 28 3 27 28 3 27 28 5 23 24 5 23 24 5 23 24 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 2 14 2 14 2 14 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 1 18 1 18 1 17 1 -41.9053 -162.8672 75.6602 -171.8545 67.1836 -54.2891 42.2594 -75.5862 162.7371 172.1307 54.2851 -67.3916 -1.0518 115.5193 -119.2577 -115.6266 0.9445 126.1676 117.5468 -125.8821 -0.659 1.0519 -115.4351 118.6379 106.1402 -10.3468 -136.2738 -119.0653 124.4476 -1.4794 23.743 143.1793 -96.8904 -71.7078 47.7285 167.6588 152.6995 -87.8642 32.0661 -174.9794 -53.2805 62.6181 -71.7584 49.9406 165.8391 63.1047 -175.1963 -59.2978 1.0578 -116.4655 117.6088 -105.9327 136.5441 10.6183 120.041 2.5178 -123.408 -25.1596 95.3841 -144.2379 72.2257 -167.2306 -46.8526 -152.5576 -32.0139 88.3641 -1.0702 116.1037 -117.2784 115.5072 -127.3189 -0.701 -117.9197 -0.7458 125.8721 176.0015 -62.0873 54.2008 54.537 176.4482 -67.2637 -61.7164 60.1948 176.483 178.8285 56.8303 -59.0716 56.2751 -65.723 178.3751 -58.9865 179.0153 63.1134 -0.6196 179.4513 122.2429 -57.6863 -123.4867 56.5842 -179.7378 0.2196 0.192 -179.8506 179.9449 -0.0407 -0.0121 -179.9978 -179.9662 0.0328 -0.0072 179.9917 0.0206 179.9982 -179.9935 -0.016 0.017 -179.9759 -179.9819 0.0252 179.9747 -0.0105 -0.0033 -179.9885 -179.9933 -0.0081 -0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.17570319999987 AuxInfo=1/0/N:11,12,15,16,17,18,7,10,6,9,8,14,5,19,13,4,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,12.3,14.3,15.3,19.1/rA:39FO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s3s4;s3s5;s4;s10;s11;s2s12;s13;s14;s14;s15;s16;s1s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.275645 0.000000 12.311426 6.967772 0.000000 10.318404 5.141549 2.409403 0.000000 11.438701 6.587761 2.395803 1.534182 0.000000 10.703541 5.231143 3.248612 1.542165 2.169758 0.000000 11.891133 6.701273 3.112540 2.173584 1.544693 1.532751 0.000000 10.898539 5.522107 1.468124 1.523829 2.427489 2.639347 3.167010 0.000000 12.414807 7.476774 1.468131 2.417129 1.520229 3.284198 2.613663 2.318207 0.000000 8.919163 4.298419 3.676388 1.512816 2.575665 2.543742 3.353088 2.529694 3.553365 0.000000 7.919017 2.777320 4.569927 2.503041 3.886631 3.021072 4.289556 3.177368 4.815209 1.531384 0.000000 6.453440 2.410323 5.936590 3.868667 5.085518 4.414261 5.591117 4.551491 6.051049 2.534356 1.529227 0.000000 5.583320 1.228956 7.010702 5.034387 6.377420 5.334996 6.684716 5.562961 7.322096 3.892747 2.532166 1.521216 0.000000 4.090614 2.351548 8.392034 6.397466 7.659825 6.736161 8.027182 6.951423 8.624354 5.124857 3.918841 2.592994 1.492706 0.000000 3.638114 3.573747 8.743589 6.716382 7.809223 7.211452 8.339476 7.363725 8.783759 5.289870 4.401904 2.885038 2.467464 1.375914 0.000000 3.638120 2.754926 9.430725 7.500391 8.832233 7.709263 9.083779 7.969509 9.782202 6.333118 4.998885 3.843234 2.467507 1.376008 2.415896 0.000000 2.368026 4.732288 10.109396 8.095590 9.147313 8.583594 9.688692 8.736639 10.120648 6.650748 5.796814 4.279110 3.746629 2.382732 1.394975 2.789737 0.000000 2.368234 4.148696 10.709252 8.757002 10.034879 9.005883 10.336325 9.252964 10.998429 7.507258 6.262213 4.975774 3.746645 2.382827 2.789895 1.394882 2.416184 0.000000 1.339252 4.961359 11.014501 9.018153 10.175059 9.393082 10.607487 9.593003 11.150504 7.643375 6.597192 5.150595 4.244068 2.751362 2.416150 2.416073 1.394953 1.395071 0.000000 11.223940 6.893955 3.341635 2.245783 1.095757 2.891156 2.214111 3.298898 2.203821 2.699352 4.156473 5.097959 6.500467 7.650661 7.615651 8.898940 8.892445 10.013507 10.010632 0.000000 11.075182 5.225159 3.362942 2.241055 3.010076 1.094616 2.223866 2.788816 3.793560 3.310293 3.424555 4.889906 5.572140 7.030993 7.683176 7.862834 9.059816 9.212637 9.746923 3.881650 0.000000 10.068606 4.826805 4.298393 2.252414 2.879597 1.095842 2.188768 3.540950 4.204171 2.652104 2.870256 4.043540 4.879055 6.199824 6.665349 7.149922 7.998022 8.406141 8.779989 3.283648 1.774641 0.000000 12.022936 7.142453 4.153023 3.001746 2.231650 2.220002 1.094536 4.185881 3.432724 3.870972 4.809437 5.947286 7.048801 8.303110 8.532862 9.371682 9.832189 10.568433 10.775666 2.424082 2.978863 2.389870 0.000000 12.853614 7.420154 3.024033 2.894222 2.240989 2.217529 1.095224 3.456448 2.725446 4.261994 5.116160 6.507276 7.526604 8.920126 9.310518 9.921662 10.675712 11.212706 11.553878 3.044298 2.438761 3.009496 1.777445 0.000000 10.881547 5.142299 2.116987 2.184889 3.302105 2.814511 3.652463 1.094699 3.257564 3.099300 3.244905 4.674865 5.417801 6.859706 7.464628 7.731235 8.839171 9.065398 9.558335 4.238610 2.550548 3.673850 4.690572 3.802470 0.000000 10.489479 5.499433 2.088879 2.176172 3.039070 3.545381 4.076353 1.097078 2.779513 2.586909 3.218649 4.351086 5.402601 6.685427 6.994321 7.740292 8.323355 8.959344 9.216989 3.670819 3.790144 4.309332 5.025167 4.458209 1.767978 0.000000 12.287116 7.750225 2.103134 2.941642 2.155846 4.099683 3.532473 2.749811 1.096684 3.697267 5.052874 6.105742 7.457202 8.660204 8.680440 9.875187 9.966747 11.023002 11.064116 2.412383 4.697485 4.921837 4.235253 3.781961 3.793459 2.779350 0.000000 13.442555 8.448576 2.122123 3.334596 2.181728 3.867665 2.833672 3.270410 1.094117 4.547310 5.806970 7.068067 8.331232 9.646628 9.806110 10.797508 11.141180 12.023030 12.178816 2.740713 4.299676 4.787958 3.507428 2.615442 4.079349 3.812651 1.771917 0.000000 8.816399 4.700224 4.408541 2.154039 2.716267 2.783079 3.356593 3.460141 3.965494 1.098158 2.147599 2.734776 4.144387 5.220976 5.214699 6.479185 6.517839 7.567716 7.584310 2.462201 3.736273 2.566039 3.558648 4.401282 4.078952 3.593650 4.095987 4.839090 0.000000 8.882917 4.756415 3.761087 2.165566 2.968366 3.499417 4.096372 2.697297 3.595168 1.096839 2.171133 2.774925 4.201249 5.284041 5.271825 6.547592 6.576977 7.637834 7.650426 2.947933 4.226117 3.728229 4.651210 4.943150 3.418034 2.312706 3.414810 4.650078 1.753851 0.000000 12.724516 7.504495 1.018345 3.267148 3.266394 4.236021 4.110630 2.064461 2.063857 4.348565 5.200832 6.484309 7.536834 8.876873 9.202627 9.903533 10.540843 11.157995 11.446211 4.090452 4.296308 5.271527 5.129527 3.967961 2.594764 2.242406 2.280708 2.578446 5.148787 4.214687 0.000000 8.213893 2.723570 4.326731 2.748454 4.252423 3.394035 4.704494 2.860212 4.885041 2.164292 1.097325 2.158028 2.773181 4.191185 4.832118 5.123885 6.200378 6.430330 6.888025 4.712085 3.522147 3.508532 5.405002 5.365423 2.672259 2.784423 5.116420 5.901909 3.059426 2.523927 4.818078 0.000000 8.173854 2.659540 4.886879 2.735450 4.072623 2.641346 4.065250 3.580535 5.152341 2.178619 1.095707 2.148509 2.726788 4.147723 4.804819 5.069366 6.171034 6.379166 6.847366 4.420916 2.904378 2.235094 4.490385 4.855320 3.468666 3.910581 5.585729 6.038048 2.522810 3.085210 5.640586 1.751733 0.000000 6.384999 3.102160 5.987802 4.172684 5.314700 5.030720 6.082228 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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0 0 0 0 0 0 0 0 0 0 0 0 241.17570319999987 AuxInfo=1/0/N:11,12,15,16,17,18,7,10,6,9,8,14,5,19,13,4,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,12.3,14.3,15.3,19.1/rA:39FO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s3s4;s3s5;s4;s10;s11;s2s12;s13;s14;s14;s15;s16;s1s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.412690 0.000000 12.543287 6.896030 0.000000 10.556760 5.261961 2.377497 0.000000 11.751256 6.807378 2.361402 1.594998 0.000000 11.103629 5.636196 3.042355 1.576558 2.225661 0.000000 12.207937 7.071638 3.050325 2.233543 1.567600 1.567495 0.000000 11.097429 5.441460 1.483299 1.550240 2.480605 2.622601 3.260937 0.000000 12.749164 7.576345 1.485934 2.495452 1.542967 3.261657 2.632123 2.381590 0.000000 9.116716 4.355344 3.737848 1.537067 2.675265 2.634882 3.402380 2.587191 3.714615 0.000000 8.097139 2.818993 4.551460 2.573609 4.040030 3.281354 4.497150 3.145503 4.932309 1.546178 0.000000 6.622130 2.439303 5.986265 3.939428 5.232322 4.637679 5.744951 4.582225 6.210894 2.562101 1.539400 0.000000 5.711730 1.266429 7.019545 5.142109 6.570436 5.668149 6.958007 5.555502 7.464561 3.940921 2.569343 1.531772 0.000000 4.206885 2.405176 8.440261 6.504463 7.844380 7.046541 8.265346 6.979895 8.788011 5.176260 3.963595 2.615146 1.505702 0.000000 3.695865 3.703472 8.952728 6.906323 8.058937 7.542960 8.575539 7.544828 9.077914 5.437199 4.545407 3.016062 2.569169 1.421706 0.000000 3.693704 2.819420 9.477654 7.655350 9.074819 8.101866 9.420676 8.000967 9.964034 6.427643 5.082538 3.905225 2.514040 1.422788 2.451488 0.000000 2.416240 4.867604 10.348040 8.302985 9.415456 8.925025 9.932174 8.941819 10.442630 6.819546 5.954967 4.426054 3.858450 2.462539 1.410109 2.835222 0.000000 2.418563 4.226274 10.806989 8.938924 10.303732 9.403921 10.674430 9.330997 11.225930 7.637605 6.376079 5.077814 3.820329 2.463141 2.838433 1.406885 2.473491 0.000000 1.406224 5.036878 11.163297 9.186951 10.419625 9.733514 10.868285 9.712648 11.405735 7.768764 6.705411 5.248217 4.305595 2.800661 2.415105 2.412317 1.406167 1.407795 0.000000 11.561313 7.151223 3.316060 2.304304 1.103727 3.037081 2.269030 3.323443 2.214589 2.810662 4.333121 5.268404 6.721437 7.858945 7.876398 9.171775 9.174037 10.315163 10.280984 0.000000 11.595038 5.749555 2.984707 2.261004 2.989935 1.102911 2.251646 2.694466 3.620666 3.426996 3.747738 5.198115 6.016458 7.461226 8.126690 8.383787 9.515388 9.735333 10.206695 3.954508 0.000000 10.453302 5.240695 4.112253 2.263009 3.018476 1.104939 2.265086 3.485171 4.260307 2.715894 3.106644 4.247581 5.208475 6.502822 6.975637 7.540676 8.318191 8.799313 9.107466 3.571170 1.797376 0.000000 12.247898 7.509747 4.118477 3.009718 2.258414 2.263140 1.103916 4.251546 3.494195 3.830297 4.961741 6.018628 7.275131 8.475745 8.658815 9.668806 9.960822 10.855678 10.952125 2.492135 3.061463 2.492193 0.000000 13.223950 7.856641 3.009873 3.013355 2.249047 2.253684 1.103021 3.636765 2.711557 4.365243 5.378398 6.715614 7.860968 9.219173 9.601797 10.324288 10.971639 11.612274 11.869961 3.045633 2.461261 3.058247 1.796520 0.000000 10.998529 4.979690 2.139402 2.226188 3.400352 2.829914 3.821654 1.105270 3.345891 3.110202 3.152442 4.636603 5.338858 6.819087 7.575780 7.689033 8.969748 9.064061 9.598818 4.307504 2.526513 3.577591 4.822961 4.099520 0.000000 10.682437 5.338598 2.184642 2.187384 3.034917 3.565036 4.135352 1.121060 2.810037 2.645522 3.148214 4.370849 5.346862 6.681702 7.174891 7.720784 8.534754 9.000430 9.325047 3.605248 3.763969 4.302487 5.042258 4.599226 1.801402 0.000000 12.657442 7.811682 2.185886 3.041700 2.187614 4.134752 3.570493 2.809263 1.119283 3.912396 5.176618 6.298555 7.594398 8.832236 9.016675 10.044001 10.338618 11.251469 11.349025 2.408523 4.582459 5.051815 4.305726 3.776548 3.861897 2.787781 0.000000 13.791954 8.582747 2.143625 3.417092 2.218904 3.822522 2.842285 3.346445 1.105761 4.707621 5.942551 7.238959 8.497405 9.829870 10.109175 11.005854 11.471826 12.273858 12.449931 2.783840 4.081814 4.831476 3.595880 2.543349 4.188243 3.863535 1.801190 0.000000 9.012841 4.797344 4.484921 2.167966 2.870311 2.800965 3.346526 3.528691 4.201166 1.110866 2.181365 2.761584 4.209772 5.277769 5.343490 6.590712 6.670640 7.712788 7.710776 2.722945 3.778978 2.566094 3.441702 4.422731 4.070032 3.691849 4.438757 5.069099 0.000000 9.096932 4.788590 3.908382 2.174660 2.948768 3.564019 4.062053 2.828992 3.719589 1.111492 2.185442 2.823064 4.241177 5.334947 5.434937 6.631693 6.766881 7.767452 7.789211 2.842131 4.332473 3.782242 4.499591 4.979120 3.533271 2.459874 3.587953 4.768417 1.780015 0.000000 13.143789 7.433922 1.026710 3.331438 3.317778 4.017137 4.026955 2.136336 2.140241 4.586414 5.279534 6.692488 7.636562 9.054798 9.614349 10.032299 10.997183 11.365198 11.767805 4.192105 3.812021 5.083568 5.093328 3.840811 2.557533 2.532556 2.536341 2.565018 5.413635 4.628021 0.000000 8.372861 2.711221 4.311661 2.849826 4.375814 3.722195 4.965788 2.829479 4.944699 2.190470 1.105978 2.169969 2.784844 4.220398 4.970980 5.179012 6.351419 6.514958 6.977599 4.803385 3.949580 3.792470 5.611664 5.711255 2.637786 2.649953 5.124976 5.989532 3.101368 2.527481 4.863156 0.000000 8.375872 2.757406 4.756448 2.783727 4.276720 2.921005 4.340800 3.447682 5.255189 2.186426 1.106548 2.171775 2.807719 4.232390 4.969294 5.198505 6.348781 6.529225 6.982491 4.712684 3.230106 2.522778 4.766000 5.160789 3.220724 3.762377 5.705775 6.166579 2.565371 3.101875 5.529522 1.764979 0.000000 6.532824 3.154208 6.139509 4.249814 5.390534 5.235623 6.167291 4.768978 6.244673 2.791145 2.186518 1.110853 2.159624 2.861081 2.924013 4.198354 4.264508 5.227939 5.216551 5.284235 5.860990 4.995964 6.459695 7.147090 4.983432 4.311962 6.132918 7.308284 3.060915 2.595075 6.774832 2.549675 3.096048 0.000000 6.522231 3.161917 6.469635 4.219429 5.332057 4.708005 5.692916 5.166583 6.511990 2.807756 2.185535 1.110590 2.160908 2.854951 2.912913 4.193537 4.252965 5.220752 5.206669 5.230631 5.403375 4.122255 5.760688 6.729517 5.313345 5.080613 6.647729 7.473269 2.546111 3.182163 7.276136 3.093694 2.532900 1.768195 0.000000 4.573283 4.062713 8.396655 6.301909 7.313808 7.013351 7.900335 7.053983 8.369844 4.782422 4.165534 2.651097 2.807503 2.189320 1.094062 3.448770 2.161024 3.932450 3.404556 7.024854 7.709592 6.480953 7.930042 8.957016 7.232736 6.673503 8.263407 9.380363 4.583937 4.696299 9.097663 4.720778 4.710634 2.379380 2.366484 0.000000 4.595324 2.451345 9.319306 7.642479 9.144319 8.000455 9.413438 7.851377 9.957548 6.571524 5.106728 4.197665 2.673459 2.164150 3.432356 1.094673 3.929530 2.182727 3.417906 9.370316 8.138935 7.478563 9.744390 10.241930 7.396218 7.636183 10.109750 10.984354 6.848489 6.866555 9.822254 5.056808 5.085696 4.631574 4.629771 4.340375 0.000000 2.638181 5.850318 10.893082 8.816922 9.797436 9.481029 10.362855 9.535559 10.852760 7.296429 6.619187 5.081267 4.759846 3.464166 2.194500 3.928424 1.093583 3.453320 2.170231 9.438708 10.158088 8.872762 10.312949 11.431300 9.667997 9.096206 10.684934 11.860922 7.045350 7.157071 11.563229 7.084354 7.075619 4.791762 4.779053 2.515231 5.022895 0.000000 2.642132 4.898678 11.648356 9.847123 11.256405 10.260678 11.584936 10.168407 12.146878 8.601037 7.274559 6.056543 4.705541 3.464891 3.931709 2.192296 3.453450 1.093636 2.172247 11.317702 10.517118 9.652308 11.790809 12.491809 9.820939 9.851900 12.195484 13.193895 8.713432 8.759383 12.171222 7.340091 7.357865 6.244930 6.238433 5.025614 2.550378 4.337954 0.000000 1.2944323 0.1044039 0.1017565 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= 220 220 220 220 220 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 9812 LenP2D= 31442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.84D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 219 219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -849.974418446207 -850.109860827501 -0.135442381294 -850.268611153339 -0.158750325838 -847.218067808973 3.050543344365 -850.029066882296 -2.810999073322 -850.342649300745 -0.313582418449 -850.359319208161 -0.016669907416 -850.360364813832 -0.001045605671 -850.360622084964 -0.000257271132 -850.360627124128 -0.000005039164 -850.360806264149 -0.000179140021 -850.360806214008 0.000000050141 -850.360806621028 -0.000000407021 -850.360806736144 -0.000000115116 -850.360806744439 -0.000000008295 -850.360806745311 -0.000000000872 -850.360806745419 -0.000000000108 -850.360806745445 -0.000000000025 -850.360806745 18 8.475738768373e+02 -4.683302768478e+03 1.635853949882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 2818572288 MDV= 2465528846 LenX= 2465528846 LenY= 2465475505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.26622795e-02 1.31627696e+00 -1.95687685e-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 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045677436 0.014612062 0.000576620 0.016089807 -0.051345892 -0.001217330 0.006264023 -0.009833135 0.012939919 -0.022019116 0.009786553 -0.001189465 0.018440710 0.008191307 -0.001631915 0.003206853 -0.021360565 0.003667921 0.013280286 0.002374719 0.013282193 -0.005716935 -0.017762987 -0.009299055 0.016692675 0.014201446 0.001952723 -0.011286756 -0.004839650 0.001056974 -0.005053118 0.003528132 -0.005042180 0.006317437 -0.011467423 -0.000913382 -0.010943958 0.033909619 0.000532414 0.049771377 -0.007220941 -0.000485127 -0.019215425 0.026263387 0.000659481 -0.028181027 -0.013477954 -0.000136961 -0.005008600 0.018601447 0.000412110 -0.012213093 -0.013190646 -0.000262468 0.040674387 -0.011895215 -0.000433046 -0.000427513 0.004987817 -0.001811516 -0.000473735 -0.006440742 -0.000603184 -0.007500142 0.000970606 -0.000808779 0.002019641 0.002302537 0.005641132 0.004859933 -0.000802695 -0.002533812 -0.002320781 -0.007391075 -0.001483789 -0.014772640 0.006104409 -0.004723403 -0.001919817 0.015495340 -0.002721368 0.007902937 0.001348934 0.001824868 0.000498027 0.003822477 0.007387946 -0.000239770 0.004874656 -0.007097364 0.006827447 -0.004140704 -0.007624419 -0.000138349 -0.003986177 -0.004609314 0.001974293 -0.003489853 0.004181373 -0.002999047 0.008596760 -0.003235319 -0.002475266 0.008533036 0.003750278 0.006511721 0.000714331 -0.000015076 0.006823229 -0.003549331 -0.000122833 -0.003550607 0.005781813 0.000166513 -0.006021653 -0.002806405 -0.000031357 0.051345892 0.012586895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -850.389214798048 -850.389239167523 -0.000024369476 -850.389238632499 0.000000535024 -850.389239330264 -0.000000697764 -850.389239382999 -0.000000052735 -850.389239389188 -0.000000006189 -850.389239389456 -0.000000000268 -850.389239389466 -0.000000000010 -850.389239389487 -0.000000000021 -850.389239389 9 8.461029994708e+02 -4.631658351604e+03 1.611020337427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 2818572288 MDV= 2465528846 LenX= 2465528846 LenY= 2465475505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -24.287745 -18.758679 -13.972568 -10.009479 -9.995045 -9.938696 -9.935378 -9.934269 -9.933496 -9.931265 -9.911849 -9.911741 -9.909299 -9.900209 -9.892327 -9.891787 -9.891279 -9.879390 -9.877666 -1.116787 -0.953810 -0.830169 -0.807316 -0.747683 -0.726105 -0.707377 -0.706405 -0.665613 -0.634342 -0.606148 -0.584841 -0.579625 -0.551649 -0.542586 -0.512176 -0.502904 -0.489555 -0.462538 -0.455813 -0.444489 -0.430477 -0.429157 -0.419464 -0.412433 -0.405781 -0.404669 -0.391398 -0.385613 -0.376969 -0.368677 -0.363744 -0.360237 -0.347856 -0.341105 -0.333335 -0.328233 -0.320495 -0.315025 -0.311772 -0.311320 -0.297811 -0.285139 -0.279142 -0.264802 -0.255580 -0.241600 -0.239455 -0.238566 -0.208111 -0.161589 -0.101973 -0.064615 -0.015434 0.036679 0.065452 0.069359 0.081746 0.087089 0.089276 0.092362 0.101607 0.102255 0.117365 0.122039 0.128811 0.129727 0.131801 0.135417 0.140131 0.148391 0.151524 0.152705 0.158249 0.162481 0.170925 0.182712 0.186812 0.191238 0.193052 0.206943 0.209084 0.213078 0.217988 0.229194 0.237844 0.244459 0.251061 0.252418 0.257116 0.264018 0.268864 0.280152 0.282856 0.284511 0.287949 0.298577 0.307793 0.309272 0.311632 0.322343 0.323847 0.327450 0.339636 0.343207 0.347618 0.353893 0.357358 0.361996 0.366786 0.374883 0.381012 0.396900 0.401615 0.405005 0.407467 0.407885 0.416098 0.431595 0.438565 0.449484 0.455508 0.460293 0.470448 0.476083 0.477707 0.482328 0.499027 0.501914 0.514073 0.515828 0.540701 0.566707 0.571202 0.580354 0.593728 0.602501 0.614743 0.623080 0.635686 0.648474 0.674541 0.704124 0.727181 0.777248 0.795866 0.801885 0.810906 0.833022 0.843938 0.863088 0.876321 0.883811 0.890090 0.908733 0.925991 0.937644 0.944077 0.949637 0.956487 0.967702 0.980616 0.997421 1.003285 1.022380 1.028887 1.033789 1.057881 1.069621 1.086137 1.097021 1.116874 1.126509 1.147152 1.155186 1.160818 1.169386 1.203027 1.213298 1.239131 1.281172 1.314798 1.322998 1.333344 1.401987 1.405051 1.440938 1.472345 1.522051 1.545812 1.663180 1.914065 22.284399 22.458421 22.489116 22.542344 22.547981 22.563250 22.590917 22.593811 22.650533 22.666608 22.669835 22.671660 22.696558 22.715784 22.738070 22.754295 31.517052 41.538456 52.975204 37.167836 29.117053 22.049173 15.957572 15.955818 15.954457 15.954165 15.953480 15.954217 15.954571 15.955471 15.958747 15.958011 15.958027 15.957311 15.956879 15.957518 15.958150 15.957417 3.669844 2.616105 1.602983 1.571601 1.477406 1.541696 1.628748 1.658390 1.484121 1.494829 1.547379 1.673359 1.571005 1.490512 1.376978 1.308081 1.366225 2.228075 1.166725 1.443324 1.494129 1.528696 0.954649 1.336242 1.071488 2.073789 1.190045 1.155023 1.200539 1.767738 1.205293 1.736841 1.223409 2.201627 1.408512 1.425059 1.339433 1.767142 1.659384 1.619247 1.426864 1.271397 1.192560 1.253761 1.283611 1.151696 1.409587 1.706538 1.481318 2.330613 1.632012 1.854730 1.397013 1.868449 2.412974 1.159717 1.183988 1.163867 1.407739 1.822676 1.192228 1.115476 1.259048 1.195776 1.141106 1.178209 1.307038 1.343874 1.326129 1.348111 1.317508 1.212687 1.375378 1.234420 1.269319 1.273672 1.258158 1.391989 1.127781 1.132653 1.515408 1.413226 1.553275 1.595242 1.411433 1.432429 1.568166 1.870898 1.283905 1.227691 1.391454 1.692898 1.587173 1.306212 1.355113 1.334870 1.700857 1.275404 1.446477 1.213292 1.654389 1.550225 1.980323 1.539991 2.013154 1.426069 1.480310 1.638334 1.470047 2.044032 1.789112 1.561392 1.844541 2.031580 1.961175 2.080832 2.279414 2.124989 2.069868 2.224567 2.138522 2.222283 1.749147 1.970997 1.863707 2.451354 2.097278 1.881290 2.837047 2.781891 2.139060 2.182208 1.944380 2.273113 1.996068 2.954764 2.737497 2.213888 2.302815 1.919744 2.254415 2.045509 2.202601 2.380524 2.029676 2.608101 2.380139 2.270332 2.381253 2.589523 2.882535 2.949388 3.327384 2.764684 2.903263 2.932596 2.964403 3.026177 2.887404 2.905521 2.994496 2.880590 3.070348 3.040258 3.059831 2.900249 2.909280 2.786773 2.644104 2.665844 3.170519 2.696141 2.705560 2.769012 2.661130 2.659531 2.699250 2.695490 2.804698 2.742019 2.708909 2.941345 2.849492 2.902343 2.875798 2.887880 2.938601 3.630967 3.057425 3.021031 5.144277 6.416930 57.408210 57.411509 57.416363 57.407667 57.409456 57.407790 57.407476 57.405746 57.400765 57.394431 57.396278 57.391391 57.389848 57.380777 57.373783 57.381038 80.072545 105.844660 135.435122 8.461029994708D+02 PT3143S 2017-04-30T02:35:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.162292 -0.193676 -0.277190 0.578165 -0.288290 -0.595744 -0.493417 -0.583951 -0.481362 -0.577111 -0.403140 -0.543407 0.108456 0.318114 -0.303060 -0.336580 -0.429776 -0.389896 0.327621 0.258359 0.240402 0.218898 0.222134 0.246645 0.236654 0.193573 0.191158 0.234822 0.199443 0.213224 0.250963 0.235825 0.236574 0.238879 0.235521 0.265006 0.289332 0.257922 0.261204 0.00000 -9.93870 -9.93538 -9.93427 -9.93350 -9.93127 -9.91185 -9.91174 -9.90930 -9.90021 -9.89233 -9.89179 -9.89128 -9.87939 -9.87767 -1.11679 -0.95381 -0.83017 -0.80732 -0.74768 -0.72610 -0.70738 -0.70641 -0.66561 -0.63434 -0.60615 -0.58484 -0.57963 -0.55165 -0.54259 -0.51218 -0.50290 -0.48956 -0.46254 -0.45581 -0.44449 -0.43048 -0.42916 -0.41946 -0.41243 -0.40578 -0.40467 -0.39140 -0.38561 -0.37697 -0.36868 -0.36374 -0.36024 -0.34786 -0.34111 -0.33334 -0.32823 -0.32050 -0.31503 -0.31177 -0.31132 -0.29781 -0.28514 -0.27914 -0.26480 -0.25558 -0.24160 -0.23945 -0.23857 -0.20811 -0.16159 -0.10197 -0.06461 -0.01543 0.03668 0.06545 0.06936 0.08175 0.08709 0.08928 0.09236 0.10161 0.10225 0.11737 0.12204 0.12881 0.12973 0.13180 0.13542 0.14013 0.14839 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13099 0.86132 1.02660 0.91641 1.12164 1.40256 1.39134 0.35420 0.48631 0.50536 1.13254 0.85915 0.97643 0.86884 1.34050 1.06619 0.95718 0.44282 0.22394 0.34699 1.15938 0.83100 0.83473 0.75805 0.93146 1.02296 1.08230 0.14613 0.25391 0.29462 1.17441 0.81387 0.72814 0.50313 0.86514 0.84062 0.85196 -0.08651 -0.10578 -0.07735 1.17439 0.81402 0.72795 0.58045 0.84365 0.89917 0.85336 0.05650 0.22053 0.05549 1.17433 0.81419 0.72728 0.64217 0.87706 0.89877 0.86752 0.18549 0.19376 0.17863 1.17433 0.81425 0.72734 0.62351 0.89592 0.86287 0.88404 0.18278 0.12032 0.16967 1.17435 0.81416 0.73068 0.67178 0.78818 0.93752 0.89927 0.08002 0.25660 0.17103 1.17437 0.81421 0.73332 0.64108 0.92408 0.80983 0.88654 0.20068 0.09586 0.17462 1.17430 0.81411 0.72085 0.68661 0.86831 0.87797 0.91362 0.07578 0.16930 0.24591 1.17426 0.81417 0.71983 0.64243 0.84004 0.89270 0.93308 0.04041 0.11338 0.22189 1.17425 0.81411 0.72206 0.66295 0.87529 0.89500 0.91293 0.09311 0.16512 0.21490 1.17465 0.81372 0.78996 0.36814 0.93028 0.85549 0.66444 0.04153 0.06764 0.18074 1.17436 0.81385 0.75161 0.48205 0.90484 0.90680 0.79392 -0.08665 -0.25100 0.21433 1.17439 0.81399 0.75343 0.57083 0.93154 0.92455 0.75035 0.06945 0.09017 0.23094 1.17441 0.81400 0.75632 0.55690 0.91136 0.95571 0.73271 0.03138 0.17765 0.20919 1.17433 0.81410 0.74859 0.55175 0.91027 0.93376 0.79024 0.05726 0.16285 0.24628 1.17434 0.81411 0.74971 0.55776 0.94389 0.90372 0.78505 0.11640 0.08508 0.24314 1.17457 0.81394 0.78578 0.32548 0.69989 0.94807 0.82461 0.00730 -0.09159 0.17937 0.51872 0.24339 0.51388 0.25656 0.51591 0.26973 0.51595 0.27194 0.51369 0.26119 0.51628 0.24861 0.51347 0.30685 0.51398 0.30201 0.51550 0.26080 0.51409 0.29506 0.51319 0.29052 0.50627 0.24367 0.51347 0.25417 0.51225 0.26045 0.50750 0.25715 0.50782 0.25563 0.51715 0.22925 0.50824 0.20700 0.50912 0.23145 0.50881 0.22913 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 F O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.196718 -0.214594 -0.314534 0.492358 -0.225501 -0.559209 -0.455026 -0.523602 -0.454604 -0.546748 -0.392181 -0.529722 0.113404 0.295878 -0.309644 -0.319619 -0.389444 -0.373215 0.332570 0.237892 0.229564 0.214356 0.212110 0.225126 0.235115 0.179683 0.184003 0.223703 0.190847 0.196285 0.250058 0.232359 0.227300 0.235353 0.236549 0.253604 0.284756 0.259429 0.262058 0.00000 2.10483854e-01 1.14880862e+00 -1.38909194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5350 2.9200 -0.3531 2.9895 -123.3571 -113.2129 -111.4330 5.4835 -5.0078 1.0263 -7.3561 2.7881 4.5680 5.4835 -5.0078 1.0263 35.7443 11.5357 -3.7874 -40.5391 -22.0120 -38.6755 3.8925 -2.7413 4.1878 -2.1912 -12727.5181 -739.5545 -538.9589 420.4917 -162.8028 -51.9807 -46.2954 -81.0545 -42.3043 -2001.4738 -2005.0248 -217.7176 37.2031 -18.6200 -17.9278 0 -850.3892394 4.532E-9 2.355E-5 -5.4690953,2.0728859,3.3962093,4.0768563,-3.7231797,0.7630342 C01 [X(C16H20F1N1O1)] 0.2104839 1.1488086 -0.1389092 @ -0.000065970 0.000014672 0.000003631 0.000000077 -0.000005076 -0.000004742 0.000044428 -0.000096078 0.000018458 0.000029954 -0.000024989 -0.000033683 -0.000021371 0.000010568 -0.000030449 -0.000017401 0.000010192 -0.000009309 -0.000000756 0.000008115 0.000019809 -0.000077851 -0.000000774 0.000025214 0.000015237 0.000082521 0.000054882 0.000016515 -0.000003476 -0.000005622 -0.000006922 0.000000785 0.000000298 -0.000017376 -0.000006612 0.000017187 0.000008929 0.000034726 -0.000000529 -0.000063824 0.000002934 0.000001445 0.000049657 -0.000036201 -0.000006071 0.000032936 -0.000001215 -0.000002384 -0.000029658 0.000002342 0.000000832 -0.000013474 0.000009530 0.000000558 0.000100635 -0.000024128 -0.000005783 0.000004114 -0.000006969 0.000004960 0.000007550 0.000005081 0.000001507 0.000002574 -0.000002985 -0.000005154 0.000004610 -0.000007767 -0.000002715 -0.000001300 -0.000005160 -0.000004464 0.000006346 0.000015037 -0.000003007 0.000017336 0.000017320 0.000008671 -0.000010922 -0.000014253 -0.000002855 -0.000012508 -0.000000630 -0.000004452 -0.000002760 -0.000001952 -0.000000476 -0.000003305 0.000006448 0.000004490 -0.000004096 0.000025053 -0.000029343 0.000001594 0.000000149 0.000003406 0.000004371 -0.000000472 -0.000001660 0.000006136 -0.000003100 -0.000004033 0.000004537 -0.000003328 -0.000005473 -0.000006565 -0.000000360 0.000000825 -0.000002768 0.000004176 -0.000002165 -0.000000688 -0.000005953 0.000000445 0.000001977 0.000001826 -0.000002249 241.17570319999987 AuxInfo=1/0/N:11,12,15,16,17,18,7,10,6,9,8,14,5,19,13,4,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,12.3,14.3,15.3,19.1/rA:39FO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s3s4;s3s5;s4;s10;s11;s2s12;s13;s14;s14;s15;s16;s1s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000027618 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H20FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.17570319999987 0 1 AuxInfo=1/0/N:11,12,15,16,17,18,7,10,6,9,8,14,5,19,13,4,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,12.3,14.3,15.3,19.1/rA:39FO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s3s4;s3s5;s4;s10;s11;s2s12;s13;s14;s14;s15;s16;s1s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29368.inp" -scrdir="/scratch/" chk=000027618-Freq.chk nprocshared=8 mem=21GB #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 000027618 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000290 0.000056 0.091669 0.027474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.068566e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1324.1457724338 230 536 230 70 70 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 39 39 39 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 0 241.17570319999987 AuxInfo=1/0/N:11,12,15,16,17,18,7,10,6,9,8,14,5,19,13,4,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,12.3,14.3,15.3,19.1/rA:39FO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s3s4;s3s5;s4;s10;s11;s2s12;s13;s14;s14;s15;s16;s1s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.412690 0.000000 12.543287 6.896030 0.000000 10.556760 5.261961 2.377497 0.000000 11.751256 6.807378 2.361402 1.594998 0.000000 11.103630 5.636196 3.042355 1.576557 2.225661 0.000000 12.207937 7.071638 3.050326 2.233543 1.567601 1.567495 0.000000 11.097429 5.441460 1.483300 1.550240 2.480605 2.622601 3.260938 0.000000 12.749164 7.576345 1.485934 2.495453 1.542967 3.261657 2.632123 2.381591 0.000000 9.116716 4.355344 3.737849 1.537068 2.675265 2.634882 3.402380 2.587192 3.714616 0.000000 8.097139 2.818993 4.551459 2.573608 4.040029 3.281354 4.497149 3.145502 4.932309 1.546178 0.000000 6.622131 2.439304 5.986265 3.939428 5.232321 4.637679 5.744951 4.582224 6.210894 2.562100 1.539401 0.000000 5.711730 1.266429 7.019545 5.142109 6.570436 5.668149 6.958007 5.555501 7.464561 3.940920 2.569343 1.531772 0.000000 4.206885 2.405176 8.440261 6.504463 7.844379 7.046541 8.265345 6.979895 8.788011 5.176259 3.963596 2.615146 1.505702 0.000000 3.695865 3.703472 8.952728 6.906324 8.058937 7.542960 8.575539 7.544828 9.077915 5.437199 4.545408 3.016063 2.569169 1.421706 0.000000 3.693704 2.819419 9.477654 7.655350 9.074818 8.101866 9.420676 8.000966 9.964033 6.427642 5.082538 3.905225 2.514040 1.422788 2.451488 0.000000 2.416240 4.867604 10.348040 8.302985 9.415456 8.925025 9.932174 8.941819 10.442630 6.819546 5.954967 4.426054 3.858450 2.462539 1.410108 2.835221 0.000000 2.418563 4.226274 10.806989 8.938924 10.303732 9.403921 10.674430 9.330997 11.225930 7.637605 6.376080 5.077814 3.820329 2.463141 2.838433 1.406885 2.473490 0.000000 1.406225 5.036878 11.163296 9.186951 10.419624 9.733514 10.868285 9.712647 11.405735 7.768763 6.705411 5.248217 4.305595 2.800661 2.415104 2.412317 1.406167 1.407795 0.000000 11.561314 7.151223 3.316060 2.304304 1.103727 3.037080 2.269030 3.323443 2.214589 2.810663 4.333121 5.268404 6.721437 7.858945 7.876399 9.171775 9.174037 10.315164 10.280983 0.000000 11.595038 5.749555 2.984706 2.261004 2.989935 1.102912 2.251646 2.694465 3.620666 3.426996 3.747738 5.198115 6.016458 7.461226 8.126691 8.383787 9.515389 9.735333 10.206695 3.954508 0.000000 10.453302 5.240695 4.112253 2.263008 3.018476 1.104939 2.265086 3.485171 4.260307 2.715894 3.106644 4.247580 5.208474 6.502821 6.975638 7.540675 8.318191 8.799313 9.107465 3.571170 1.797377 0.000000 12.247899 7.509747 4.118478 3.009718 2.258414 2.263140 1.103916 4.251546 3.494196 3.830298 4.961741 6.018627 7.275131 8.475745 8.658815 9.668806 9.960822 10.855678 10.952125 2.492134 3.061463 2.492194 0.000000 13.223950 7.856641 3.009873 3.013354 2.249047 2.253683 1.103021 3.636765 2.711557 4.365243 5.378398 6.715614 7.860967 9.219173 9.601797 10.324287 10.971638 11.612274 11.869961 3.045632 2.461261 3.058247 1.796520 0.000000 10.998530 4.979690 2.139402 2.226188 3.400352 2.829913 3.821654 1.105270 3.345891 3.110203 3.152442 4.636603 5.338858 6.819087 7.575780 7.689033 8.969748 9.064061 9.598818 4.307504 2.526513 3.577591 4.822962 4.099521 0.000000 10.682438 5.338598 2.184642 2.187385 3.034917 3.565036 4.135352 1.121059 2.810037 2.645524 3.148214 4.370849 5.346862 6.681703 7.174892 7.720784 8.534755 9.000431 9.325048 3.605248 3.763968 4.302487 5.042258 4.599226 1.801402 0.000000 12.657442 7.811682 2.185886 3.041701 2.187614 4.134751 3.570493 2.809264 1.119282 3.912396 5.176617 6.298555 7.594398 8.832236 9.016676 10.044001 10.338618 11.251469 11.349025 2.408523 4.582458 5.051815 4.305726 3.776548 3.861897 2.787781 0.000000 13.791954 8.582747 2.143624 3.417091 2.218905 3.822521 2.842286 3.346446 1.105760 4.707621 5.942551 7.238958 8.497404 9.829869 10.109175 11.005854 11.471826 12.273858 12.449930 2.783840 4.081814 4.831476 3.595881 2.543349 4.188243 3.863534 1.801190 0.000000 9.012841 4.797344 4.484921 2.167966 2.870310 2.800965 3.346525 3.528691 4.201165 1.110865 2.181365 2.761584 4.209772 5.277769 5.343491 6.590712 6.670641 7.712789 7.710776 2.722944 3.778978 2.566094 3.441702 4.422730 4.070033 3.691849 4.438757 5.069098 0.000000 9.096932 4.788589 3.908383 2.174660 2.948768 3.564019 4.062054 2.828993 3.719589 1.111492 2.185441 2.823063 4.241176 5.334946 5.434937 6.631693 6.766881 7.767452 7.789211 2.842132 4.332473 3.782242 4.499591 4.979120 3.533271 2.459874 3.587953 4.768417 1.780015 0.000000 13.143789 7.433921 1.026709 3.331437 3.317777 4.017136 4.026954 2.136335 2.140241 4.586414 5.279533 6.692487 7.636561 9.054798 9.614349 10.032298 10.997182 11.365198 11.767804 4.192105 3.812020 5.083567 5.093328 3.840810 2.557533 2.532555 2.536341 2.565017 5.413634 4.628021 0.000000 8.372861 2.711221 4.311660 2.849826 4.375813 3.722194 4.965788 2.829478 4.944699 2.190470 1.105979 2.169969 2.784844 4.220399 4.970981 5.179012 6.351419 6.514959 6.977599 4.803385 3.949580 3.792470 5.611664 5.711255 2.637785 2.649953 5.124976 5.989531 3.101368 2.527481 4.863155 0.000000 8.375872 2.757406 4.756448 2.783727 4.276720 2.921005 4.340800 3.447681 5.255189 2.186426 1.106548 2.171775 2.807719 4.232390 4.969295 5.198505 6.348781 6.529226 6.982491 4.712684 3.230107 2.522778 4.766000 5.160789 3.220724 3.762377 5.705775 6.166579 2.565371 3.101875 5.529522 1.764980 0.000000 6.532825 3.154208 6.139509 4.249815 5.390533 5.235623 6.167291 4.768978 6.244673 2.791145 2.186518 1.110853 2.159624 2.861081 2.924014 4.198354 4.264508 5.227940 5.216551 5.284235 5.860990 4.995963 6.459695 7.147090 4.983432 4.311963 6.132918 7.308283 3.060915 2.595074 6.774831 2.549675 3.096048 0.000000 6.522230 3.161917 6.469636 4.219430 5.332057 4.708005 5.692916 5.166583 6.511990 2.807755 2.185535 1.110590 2.160907 2.854950 2.912913 4.193536 4.252964 5.220752 5.206668 5.230631 5.403376 4.122255 5.760689 6.729517 5.313345 5.080614 6.647730 7.473270 2.546112 3.182163 7.276136 3.093695 2.532900 1.768195 0.000000 4.573283 4.062713 8.396656 6.301910 7.313808 7.013351 7.900335 7.053983 8.369844 4.782422 4.165534 2.651098 2.807503 2.189319 1.094062 3.448770 2.161024 3.932449 3.404555 7.024854 7.709592 6.480953 7.930042 8.957016 7.232736 6.673503 8.263407 9.380363 4.583938 4.696299 9.097662 4.720778 4.710635 2.379380 2.366483 0.000000 4.595324 2.451344 9.319305 7.642479 9.144318 8.000454 9.413437 7.851376 9.957548 6.571524 5.106728 4.197664 2.673459 2.164150 3.432356 1.094673 3.929529 2.182728 3.417906 9.370315 8.138935 7.478562 9.744389 10.241930 7.396217 7.636183 10.109750 10.984353 6.848489 6.866554 9.822253 5.056808 5.085695 4.631574 4.629770 4.340374 0.000000 2.638181 5.850318 10.893082 8.816922 9.797435 9.481029 10.362855 9.535559 10.852760 7.296428 6.619188 5.081268 4.759846 3.464165 2.194500 3.928424 1.093583 3.453320 2.170231 9.438708 10.158088 8.872762 10.312949 11.431300 9.667997 9.096206 10.684934 11.860922 7.045351 7.157071 11.563229 7.084355 7.075619 4.791762 4.779053 2.515231 5.022895 0.000000 2.642133 4.898678 11.648356 9.847123 11.256404 10.260678 11.584935 10.168406 12.146878 8.601036 7.274559 6.056543 4.705541 3.464891 3.931709 2.192296 3.453450 1.093636 2.172247 11.317702 10.517118 9.652307 11.790809 12.491809 9.820939 9.851900 12.195483 13.193895 8.713432 8.759383 12.171221 7.340091 7.357865 6.244930 6.238433 5.025614 2.550378 4.337954 0.000000 C16H20FNO 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 0 241.17570319999987 AuxInfo=1/0/N:11,12,15,16,17,18,7,10,6,9,8,14,5,19,13,4,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,12.3,14.3,15.3,19.1/rA:39FO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s3s4;s3s5;s4;s10;s11;s2s12;s13;s14;s14;s15;s16;s1s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2944323 0.1044039 0.1017565 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= 11935 NPrTT= 60490 LenC2= 9812 LenP2D= 31442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.84D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -850.031998694693 -850.153184864030 -0.121186169337 -850.268772284934 -0.115587420903 -847.149199732784 3.119572552150 -850.024382935188 -2.875183202404 -850.367805724810 -0.343422789623 -850.386782063289 -0.018976338478 -850.388569506450 -0.001787443161 -850.389054582056 -0.000485075606 -850.389065447364 -0.000010865308 -850.389068255954 -0.000002808590 -850.389148829306 -0.000080573352 -850.389149117546 -0.000000288240 -850.389149065528 0.000000052017 -850.389149242797 -0.000000177269 -850.389149258860 -0.000000016063 -850.389149259617 -0.000000000757 -850.389149259720 -0.000000000103 -850.389149259753 -0.000000000033 -850.389149260 19 8.461034146076e+02 -4.631658911015e+03 1.611020574714e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206907. IVT= 180932 IEndB= 180932 NGot= 2818572288 MDV= 2465528462 LenX= 2465528462 LenY= 2465475121 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037492. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.70D+02 1.32D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.49D+02 3.28D+00. 117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 6.95D-01 1.04D-01. 117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.78D-04 1.81D-03. 69 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.91D-08 1.86D-05. 6 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 4.48D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.33D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 545 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.009 -4.697 165.654 -0.126 6.550 120.462 380.266 -28.797 344.338 -5.119 26.357 197.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2109.800S 2017-04-30T02:40:07.000+02:00 -24.28775 -18.75868 -13.97255 -10.00948 -9.99505 -9.93870 -9.93538 -9.93427 -9.93349 -9.93126 -9.91185 -9.91174 -9.90929 -9.90019 -9.89232 -9.89178 -9.89127 -9.87939 -9.87766 -1.11679 -0.95381 -0.83016 -0.80732 -0.74768 -0.72610 -0.70738 -0.70640 -0.66561 -0.63434 -0.60614 -0.58484 -0.57962 -0.55165 -0.54258 -0.51217 -0.50290 -0.48955 -0.46253 -0.45581 -0.44449 -0.43047 -0.42916 -0.41946 -0.41242 -0.40578 -0.40467 -0.39140 -0.38561 -0.37697 -0.36868 -0.36374 -0.36024 -0.34786 -0.34110 -0.33333 -0.32823 -0.32049 -0.31503 -0.31177 -0.31132 -0.29781 -0.28514 -0.27914 -0.26480 -0.25558 -0.24160 -0.23945 -0.23857 -0.20811 -0.16158 -0.10197 -0.06461 -0.01543 0.03668 0.06547 0.06936 0.08176 0.08710 0.08928 0.09237 0.10159 0.10225 0.11737 0.12204 0.12882 0.12973 0.13180 0.13542 0.14013 0.14839 0.15153 0.15271 0.15825 0.16248 0.17093 0.18271 0.18682 0.19124 0.19305 0.20695 0.20909 0.21309 0.21799 0.22920 0.23785 0.24446 0.25106 0.25243 0.25711 0.26402 0.26887 0.28014 0.28286 0.28452 0.28796 0.29857 0.30779 0.30928 0.31164 0.32234 0.32385 0.32745 0.33964 0.34321 0.34764 0.35389 0.35737 0.36199 0.36678 0.37490 0.38101 0.39690 0.40162 0.40501 0.40747 0.40789 0.41610 0.43160 0.43857 0.44949 0.45551 0.46029 0.47046 0.47608 0.47770 0.48233 0.49903 0.50192 0.51407 0.51582 0.54070 0.56671 0.57121 0.58037 0.59373 0.60250 0.61475 0.62311 0.63571 0.64846 0.67455 0.70423 0.72718 0.77726 0.79588 0.80189 0.81092 0.83303 0.84395 0.86309 0.87632 0.88381 0.89011 0.90874 0.92600 0.93765 0.94408 0.94964 0.95649 0.96771 0.98063 0.99743 1.00329 1.02238 1.02889 1.03378 1.05788 1.06962 1.08615 1.09702 1.11688 1.12652 1.14715 1.15519 1.16082 1.16939 1.20303 1.21331 1.23914 1.28117 1.31482 1.32301 1.33335 1.40199 1.40505 1.44094 1.47234 1.52205 1.54581 1.66318 1.91407 22.28440 22.45842 22.48912 22.54234 22.54798 22.56325 22.59092 22.59381 22.65054 22.66661 22.66984 22.67166 22.69656 22.71579 22.73808 22.75430 31.51707 41.53846 52.97520 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 F O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.196718 -0.214598 -0.314565 0.492758 -0.225593 -0.559332 -0.455006 -0.523677 -0.454546 -0.546788 -0.392081 -0.529758 0.113421 0.295867 -0.309655 -0.319583 -0.389427 -0.373214 0.332567 0.237895 0.229553 0.214381 0.212084 0.225108 0.235088 0.179674 0.183965 0.223686 0.190838 0.196267 0.250054 0.232332 0.227287 0.235352 0.236550 0.253600 0.284740 0.259423 0.262053 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 F O N C C C C C C C C C C C C C C C C -0.196718 -0.214598 -0.064511 0.492758 0.012303 -0.115398 -0.017814 -0.108915 -0.046895 -0.159684 0.067538 -0.057855 0.113421 0.295867 -0.056055 -0.034843 -0.130004 -0.111161 0.332567 0.00000 -2.07168142e-01 -1.01149119e+00 -5.63328826e-01 2.46009062e+02 -4.69654225e+00 1.65653977e+02 -1.26310658e-01 6.54996113e+00 1.20461584e+02 -19.8504 -3.5631 -0.8823 -0.0009 -0.0007 0.0004 11.3255 22.6781 39.6809 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3606 22.4107 39.6477 51.8439 73.4856 96.6519 107.8470 128.2895 140.8813 162.1384 223.0037 229.3901 284.6464 310.7080 334.4713 339.4992 368.9920 379.2136 411.2463 416.1797 476.0350 479.0824 536.5647 564.9121 574.7663 578.6683 624.6393 649.1762 719.1634 730.7136 743.8995 750.0786 774.2030 806.1853 813.5557 816.9107 835.9817 844.8732 862.6567 897.7100 910.8494 954.6841 959.6003 964.6583 975.3196 988.2025 996.9584 1004.0058 1007.4171 1023.1947 1040.0487 1070.3815 1084.5094 1100.6292 1105.2729 1106.4198 1123.5620 1135.7361 1155.1929 1155.9876 1195.6245 1199.8232 1203.4691 1206.2968 1219.7131 1227.7920 1237.8393 1243.3011 1267.1152 1275.9700 1285.8383 1291.5926 1297.2670 1306.7581 1331.1970 1349.3194 1362.8541 1380.0415 1399.6491 1409.7114 1434.4344 1442.4672 1454.5635 1461.2399 1470.6336 1475.9469 1482.0540 1490.6370 1573.3882 1601.0485 1613.4162 2838.0354 2858.0569 2943.0783 2955.0339 2992.8035 3000.1155 3001.2035 3001.8933 3013.8165 3024.2449 3029.3825 3039.7382 3062.1989 3069.8278 3094.0966 3155.7029 3157.4220 3177.6351 3180.6859 3476.3042 4.6064 4.2506 5.2394 4.1902 2.1874 5.5452 4.9336 3.1029 1.8455 4.5012 3.4861 3.9538 6.2583 2.3314 4.2841 2.7972 2.9002 3.1903 2.9460 2.7739 4.4585 3.1565 1.6269 2.2095 3.6645 7.2177 7.1571 3.3007 2.3987 1.5009 1.3906 5.4406 1.9650 3.7065 3.8316 1.3986 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