Gaussian 09 GINC-KIMIK2024 CBGUSER 000026625 EM64L-G09RevD.01 28-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 284.1821999999998 0 1 AuxInfo=1/0/N:19,14,15,22,20,21,17,18,9,8,11,16,12,10,13,7,6,5,1,3,2,4/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:40OO1O1O1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s16;s16;s15;s17;s18;s20s21;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s1;s17;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11292.inp" -scrdir="/scratch/" chk=000026625.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 000026625 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 16 16 16 16 14 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 15.9949146 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 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 11 33 10 12 13 10 13 16 12 13 28 8 9 10 12 11 23 24 15 25 26 14 27 29 30 31 19 32 17 18 20 34 21 35 36 37 22 38 22 39 40 1.4248 0.9723 1.2327 1.2293 1.2338 1.4131 1.4175 1.4474 1.3853 1.3973 1.0163 1.5373 1.5391 1.5289 1.5181 1.5248 1.099 1.0969 1.4928 1.0982 1.0976 1.5228 1.0923 1.0957 1.0954 1.0942 1.3378 1.0851 1.3896 1.3895 1.3949 1.0841 1.395 1.084 1.0846 1.0844 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 10 10 13 12 12 13 8 8 8 9 9 10 7 7 7 11 11 23 7 7 7 15 15 25 2 2 5 1 1 1 8 8 14 3 3 6 4 4 5 11 11 11 29 29 30 9 9 19 5 5 17 16 16 20 16 16 21 15 15 36 17 17 22 18 18 22 20 20 21 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 13 16 16 13 28 28 9 10 12 10 12 12 11 23 24 23 24 24 15 25 26 25 26 26 5 7 7 8 14 27 14 27 27 6 7 7 5 6 6 29 30 31 30 31 31 19 32 32 17 18 18 20 34 34 21 35 35 36 37 37 22 38 38 22 39 39 21 40 40 107.6491 122.7828 117.8954 119.1823 127.6389 116.1448 116.1529 108.7663 110.1367 109.3813 108.0987 108.2319 112.143 111.7674 109.4188 111.643 109.2209 107.954 106.68 110.8007 110.1284 111.1658 111.1814 107.812 105.6192 124.7515 121.128 114.1177 109.3544 108.8413 107.3172 110.7219 112.5242 107.9611 122.8431 123.5553 113.4712 125.5557 119.5243 114.8955 111.0275 110.472 111.3828 106.5416 108.8038 108.4544 123.6903 118.8879 117.2977 119.6002 119.6256 120.7742 119.6095 123.1967 117.1242 119.6084 123.7192 116.4965 120.4336 121.5789 117.9873 120.0029 120.0367 119.9575 119.9969 120.0529 119.9416 120.0081 119.9986 119.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 13 13 16 16 10 10 16 16 10 10 13 13 13 13 28 28 12 12 28 28 9 9 9 10 10 10 12 12 12 8 8 8 10 10 10 12 12 12 8 8 9 9 12 12 8 8 9 9 10 10 7 7 7 23 23 23 24 24 24 7 7 25 25 26 26 1 1 1 8 8 8 27 27 27 9 9 32 32 5 5 18 18 5 5 17 17 16 16 34 34 16 16 35 35 17 17 38 38 18 18 39 39 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 14 27 2 7 2 7 4 6 4 6 17 18 17 18 3 7 3 7 4 5 4 5 11 23 24 11 23 24 11 23 24 15 25 26 15 25 26 15 25 26 2 5 2 5 2 5 3 6 3 6 3 6 1 14 27 1 14 27 1 14 27 19 32 19 32 19 32 29 30 31 29 30 31 29 30 31 36 37 36 37 20 34 20 34 21 35 21 35 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 40 -179.9298 -58.8573 57.7386 155.7045 -23.6947 -19.9621 160.6388 173.0996 -5.078 -11.2872 170.5352 -30.0118 149.9726 154.1608 -25.8548 -176.5905 7.4296 6.438 -169.5419 -164.0088 14.2873 12.9625 -168.7414 179.9442 58.8373 -59.0221 -61.7586 177.1344 59.2751 61.9224 -59.1846 -177.0439 64.291 -59.1368 -175.8426 -55.284 -178.7118 64.5824 -176.9628 59.6094 -57.0964 -13.764 165.6592 104.9428 -75.6339 -135.8246 43.5987 25.9689 -158.0841 -92.3866 83.5605 148.4591 -35.5939 -58.5955 -178.5196 60.5622 62.6261 -57.2979 -178.2161 178.2526 58.3286 -62.5896 -120.9758 63.1885 1.8436 -173.9921 117.1711 -58.6646 -59.0412 58.9346 179.5347 61.1896 179.1654 -60.2345 -175.2245 -57.2487 63.3514 -177.9928 2.1714 -2.0958 178.0684 179.9886 -3.133 0.0043 176.8827 -179.98 -4.9742 0.0042 175.0101 -0.015 179.3672 -177.0803 2.3019 -0.0021 178.9326 -175.3613 3.5733 0.0172 -179.8948 -179.3655 0.7225 -0.0086 179.9034 -178.9445 0.9675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12709 LenP2D= 40724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.06D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00301 0.00415 0.00468 0.00530 0.00654 0.00974 0.01016 0.01287 0.01396 0.01525 0.01704 0.01803 0.01881 0.02151 0.02157 0.02157 0.02158 0.02172 0.02188 0.02191 0.02219 0.02910 0.02928 0.02985 0.03539 0.04021 0.04240 0.04393 0.04791 0.04900 0.05212 0.05509 0.05557 0.05682 0.05712 0.06469 0.07652 0.08393 0.08535 0.09607 0.12585 0.13072 0.14891 0.15607 0.15865 0.15941 0.15983 0.15985 0.15994 0.16000 0.16000 0.16001 0.16011 0.16020 0.16132 0.16235 0.17736 0.18570 0.19872 0.21774 0.22001 0.22036 0.22784 0.23266 0.23650 0.24307 0.24385 0.24938 0.25020 0.25380 0.25543 0.26228 0.28699 0.29515 0.30147 0.30563 0.31095 0.33181 0.33782 0.33884 0.33920 0.34125 0.34181 0.34332 0.34518 0.35046 0.35230 0.35261 0.35285 0.35421 0.35451 0.35484 0.35517 0.35564 0.38333 0.40539 0.41253 0.41874 0.42348 0.42828 0.43305 0.44910 0.45422 0.46483 0.46626 0.46966 0.47264 0.47661 0.53930 0.57695 0.87149 0.89617 0.91048 RFO step: Lambda=-1.71145624D-07. 1 2 0.00139881 0.00000089 0.00000071 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.81205 1.86992 2.37887 2.37659 2.37355 2.69489 2.68528 2.76078 2.64494 2.65308 1.93716 2.93910 3.01040 2.89944 2.90175 2.91221 2.08956 2.08427 2.86104 2.08973 2.09863 2.90132 2.09603 2.08723 2.09150 2.08964 2.56376 2.07575 2.66598 2.66603 2.66748 2.06874 2.66770 2.06759 2.07071 2.07408 2.67205 2.06963 2.67214 2.06970 2.07019 1.91001 2.16462 2.06478 2.04927 2.23987 2.03825 2.00283 1.92061 1.92602 1.90375 1.88394 1.82503 2.00123 1.98386 1.86294 1.90535 1.92209 1.89624 1.89131 2.00730 1.86301 1.88423 1.92032 1.91484 1.86857 2.10045 2.11388 2.06687 1.84542 1.94246 1.88901 1.95832 1.90217 1.92360 2.10065 2.14685 2.03155 2.15281 2.11460 2.01577 1.92501 1.94564 1.92869 1.89553 1.89179 1.87555 2.15818 2.03801 2.08683 2.08014 2.09308 2.10995 2.08511 2.09306 2.10500 2.08350 2.09297 2.10660 2.11903 2.12592 2.03822 2.09681 2.08908 2.09729 2.09829 2.08846 2.09643 2.09270 2.09526 2.09523 -3.10935 -0.97855 1.13775 2.97414 -0.23441 -0.06257 3.01206 -3.06977 0.07211 -0.03219 3.10969 -1.18161 1.95341 2.05788 -1.09028 -3.09310 0.14321 -0.02776 -3.07463 3.11551 -0.02636 0.04887 -3.09300 -2.87903 1.28165 -0.75911 -0.80178 -2.92429 1.31814 1.41152 -0.71099 -2.75175 0.99944 -1.13581 -3.13958 -1.10338 3.04456 1.04079 3.04177 0.90653 -1.09725 -0.72312 2.48597 1.37630 -1.69780 -2.88097 0.32812 0.78882 -2.45025 -1.26511 1.77901 2.95851 -0.28056 -0.63594 -2.75654 1.39121 1.45330 -0.66729 -2.80273 -2.76093 1.40166 -0.73377 -2.23511 0.92597 -0.13101 3.03007 1.92038 -1.20173 -0.97278 1.13443 -3.06425 1.09123 -3.08475 -1.00025 -3.06874 -0.96153 1.12297 -3.10294 0.03332 0.01865 -3.12828 3.13273 -0.00293 -0.00223 -3.13789 -3.13882 0.01920 -0.00391 -3.12908 0.00543 -3.13930 3.14105 -0.00368 0.00687 -3.13363 3.13191 -0.00859 -0.00250 3.13707 -3.14094 -0.00137 -0.00370 3.13991 3.13679 -0.00278 0.00001 0.00004 0.00000 0.00012 0.00000 0.00004 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00008 -0.00003 0.00005 -0.00001 0.00007 -0.00007 0.00006 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00007 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00002 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0.00001 0.00000 -0.00009 0.00004 -0.00011 -0.00003 -0.00006 0.00006 0.00010 0.00006 0.00003 0.00008 -0.00011 -0.00006 0.00007 0.00000 -0.00002 -0.00012 0.00012 -0.00005 -0.00003 0.00012 0.00000 -0.00008 0.00008 0.00003 -0.00006 0.00008 0.00004 -0.00003 -0.00007 0.00007 -0.00005 -0.00002 -0.00008 0.00013 -0.00005 0.00004 -0.00004 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00003 0.00001 0.00003 -0.00003 0.00004 -0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00243 0.00240 0.00259 -0.00074 -0.00085 -0.00021 -0.00032 0.00045 0.00014 -0.00007 -0.00038 -0.00031 -0.00028 0.00018 0.00022 -0.00099 -0.00150 0.00003 -0.00047 0.00085 0.00115 -0.00016 0.00014 -0.00013 -0.00016 -0.00019 -0.00041 -0.00044 -0.00046 -0.00010 -0.00013 -0.00016 -0.00043 -0.00041 -0.00043 -0.00039 -0.00037 -0.00039 -0.00028 -0.00026 -0.00028 0.00078 0.00089 0.00052 0.00063 0.00033 0.00044 -0.00034 0.00018 -0.00021 0.00032 0.00007 0.00059 0.00112 0.00108 0.00102 0.00112 0.00109 0.00103 0.00112 0.00108 0.00102 -0.00055 -0.00041 -0.00062 -0.00049 -0.00046 -0.00032 0.00005 0.00009 0.00002 0.00000 0.00004 -0.00003 -0.00007 -0.00004 -0.00011 0.00022 -0.00001 0.00007 -0.00015 0.00002 -0.00004 -0.00001 -0.00008 0.00000 -0.00012 0.00004 -0.00009 0.00000 -0.00002 0.00006 0.00004 -0.00005 -0.00004 0.00008 0.00008 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00013 0.00000 0.00009 0.00008 0.00002 -0.00014 -0.00001 0.00001 0.00023 -0.00009 -0.00002 -0.00004 0.00017 -0.00019 0.00013 -0.00012 -0.00005 0.00003 -0.00012 -0.00003 0.00004 0.00003 0.00000 0.00001 0.00002 0.00000 -0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00025 -0.00003 -0.00005 0.00001 -0.00010 0.00002 0.00015 -0.00006 -0.00004 0.00022 -0.00015 -0.00002 0.00003 0.00001 0.00016 -0.00032 0.00024 -0.00022 0.00014 -0.00016 0.00000 -0.00016 0.00014 0.00010 0.00009 0.00002 0.00021 -0.00028 0.00019 -0.00009 -0.00007 0.00005 -0.00029 0.00019 0.00001 -0.00009 0.00017 0.00000 -0.00005 0.00005 0.00001 0.00000 0.00009 0.00004 -0.00006 -0.00008 0.00005 0.00005 -0.00010 -0.00015 0.00016 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00005 -0.00001 0.00006 -0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00225 0.00238 0.00252 -0.00093 -0.00164 -0.00018 -0.00089 0.00067 0.00045 -0.00008 -0.00030 -0.00007 -0.00013 0.00064 0.00057 -0.00105 -0.00200 0.00016 -0.00079 0.00133 0.00154 0.00015 0.00036 -0.00005 -0.00047 -0.00055 -0.00029 -0.00071 -0.00079 -0.00011 -0.00053 -0.00062 -0.00045 -0.00052 -0.00054 -0.00027 -0.00034 -0.00037 -0.00023 -0.00030 -0.00032 0.00064 0.00136 0.00045 0.00117 0.00035 0.00107 -0.00060 0.00038 -0.00063 0.00035 -0.00045 0.00053 0.00158 0.00154 0.00146 0.00197 0.00192 0.00185 0.00214 0.00210 0.00202 0.00001 0.00013 0.00000 0.00012 0.00025 0.00037 0.00004 0.00009 0.00005 0.00025 0.00031 0.00026 0.00005 0.00011 0.00007 0.00010 -0.00003 -0.00002 -0.00015 -0.00007 -0.00015 0.00000 -0.00008 0.00008 -0.00007 0.00001 -0.00014 0.00000 0.00005 0.00008 0.00013 -0.00001 0.00005 0.00014 0.00020 -0.00001 0.00001 -0.00006 -0.00004 0.00001 0.00000 -0.00005 -0.00006 2.81206 1.86993 2.37888 2.37673 2.37356 2.69499 2.68535 2.76080 2.64480 2.65307 1.93717 2.93932 3.01032 2.89942 2.90171 2.91238 2.08937 2.08440 2.86092 2.08968 2.09866 2.90119 2.09601 2.08727 2.09153 2.08964 2.56377 2.07577 2.66598 2.66598 2.66746 2.06875 2.66771 2.06757 2.07072 2.07407 2.67206 2.06963 2.67214 2.06969 2.07019 1.90976 2.16459 2.06473 2.04928 2.23977 2.03827 2.00298 1.92055 1.92598 1.90397 1.88380 1.82501 2.00126 1.98387 1.86310 1.90504 1.92233 1.89602 1.89145 2.00713 1.86301 1.88408 1.92046 1.91495 1.86865 2.10047 2.11409 2.06659 1.84561 1.94237 1.88894 1.95836 1.90188 1.92380 2.10066 2.14675 2.03172 2.15281 2.11455 2.01582 1.92502 1.94564 1.92879 1.89556 1.89173 1.87546 2.15822 2.03807 2.08673 2.07999 2.09324 2.10994 2.08514 2.09304 2.10499 2.08350 2.09297 2.10660 2.11899 2.12591 2.03827 2.09679 2.08914 2.09725 2.09830 2.08848 2.09640 2.09268 2.09525 2.09525 -3.10710 -0.97617 1.14027 2.97321 -0.23605 -0.06275 3.01117 -3.06910 0.07256 -0.03227 3.10939 -1.18167 1.95328 2.05852 -1.08971 -3.09415 0.14122 -0.02761 -3.07542 3.11684 -0.02482 0.04902 -3.09264 -2.87908 1.28118 -0.75967 -0.80207 -2.92500 1.31735 1.41141 -0.71152 -2.75237 0.99899 -1.13633 -3.14012 -1.10366 3.04421 1.04042 3.04154 0.90623 -1.09757 -0.72249 2.48732 1.37675 -1.69663 -2.88063 0.32918 0.78821 -2.44987 -1.26573 1.77937 2.95806 -0.28003 -0.63436 -2.75499 1.39268 1.45527 -0.66537 -2.80088 -2.75879 1.40376 -0.73175 -2.23509 0.92610 -0.13101 3.03019 1.92063 -1.20136 -0.97274 1.13453 -3.06420 1.09148 -3.08444 -0.99998 -3.06868 -0.96142 1.12304 -3.10284 0.03329 0.01863 -3.12843 3.13266 -0.00308 -0.00223 -3.13797 -3.13874 0.01913 -0.00391 -3.12922 0.00544 -3.13924 3.14113 -0.00355 0.00686 -3.13358 3.13205 -0.00839 -0.00251 3.13708 -3.14100 -0.00141 -0.00369 3.13991 3.13674 -0.00284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000020 0.005690 0.001399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.484362e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 11 33 10 12 13 10 13 16 12 13 28 8 9 10 12 11 23 24 15 25 26 14 27 29 30 31 19 32 17 18 20 34 21 35 36 37 22 38 22 39 40 1.4881 0.9895 1.2588 1.2576 1.256 1.4261 1.421 1.4609 1.3996 1.404 1.0251 1.5553 1.593 1.5343 1.5355 1.5411 1.1057 1.1029 1.514 1.1058 1.1105 1.5353 1.1092 1.1045 1.1068 1.1058 1.3567 1.0984 1.4108 1.4108 1.4116 1.0947 1.4117 1.0941 1.0958 1.0976 1.414 1.0952 1.414 1.0952 1.0955 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 10 10 13 12 12 13 8 8 8 9 9 10 7 7 7 11 11 23 7 7 7 15 15 25 2 2 5 1 1 1 8 8 14 3 3 6 4 4 5 11 11 11 29 29 30 9 9 19 5 5 17 16 16 20 16 16 21 15 15 36 17 17 22 18 18 22 20 20 21 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 13 16 16 13 28 28 9 10 12 10 12 12 11 23 24 23 24 24 15 25 26 25 26 26 5 7 7 8 14 27 14 27 27 6 7 7 5 6 6 29 30 31 30 31 31 19 32 32 17 18 18 20 34 34 21 35 35 36 37 37 22 38 38 22 39 39 21 40 40 109.4356 124.0235 118.3031 117.4142 128.3348 116.7829 114.7538 110.0429 110.3529 109.0767 107.942 104.5665 114.662 113.6667 106.7386 109.1686 110.1276 108.6468 108.3642 115.0096 106.7428 107.9586 110.0263 109.7125 107.061 120.347 121.1162 118.4229 105.7345 111.2946 108.2321 112.2034 108.9863 110.2144 120.3583 123.0052 116.3995 123.3472 121.1577 115.4951 110.2951 111.4771 110.5059 108.6056 108.3918 107.4609 123.6544 116.7696 119.5667 119.183 119.9245 120.8913 119.4677 119.9237 120.6077 119.3756 119.9186 120.6991 121.4115 121.8065 116.7814 120.1381 119.6957 120.1659 120.2231 119.66 120.1169 119.9027 120.0494 120.0479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-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 33 33 33 13 13 16 16 10 10 16 16 10 10 13 13 13 13 28 28 12 12 28 28 9 9 9 10 10 10 12 12 12 8 8 8 10 10 10 12 12 12 8 8 9 9 12 12 8 8 9 9 10 10 7 7 7 23 23 23 24 24 24 7 7 25 25 26 26 1 1 1 8 8 8 27 27 27 9 9 32 32 5 5 18 18 5 5 17 17 16 16 34 34 16 16 35 35 17 17 38 38 18 18 39 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 14 27 2 7 2 7 4 6 4 6 17 18 17 18 3 7 3 7 4 5 4 5 11 23 24 11 23 24 11 23 24 15 25 26 15 25 26 15 25 26 2 5 2 5 2 5 3 6 3 6 3 6 1 14 27 1 14 27 1 14 27 19 32 19 32 19 32 29 30 31 29 30 31 29 30 31 36 37 36 37 20 34 20 34 21 35 21 35 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 -178.1526 -56.0666 65.1884 170.4058 -13.4307 -3.5852 172.5783 -175.8846 4.1318 -1.8443 178.1721 -67.701 111.9224 117.908 -62.4686 -177.2218 8.2055 -1.5908 -176.1635 178.5054 -1.5106 2.8002 -177.2158 -164.9564 73.4329 -43.494 -45.9386 -167.5493 75.5238 80.874 -40.7367 -157.6636 57.2635 -65.0771 -179.8848 -63.2191 174.4403 59.6326 174.2807 51.9401 -62.8675 -41.4319 142.4354 78.8563 -97.2765 -165.0676 18.7997 45.1958 -140.389 -72.4852 101.93 169.5102 -16.0746 -36.4367 -157.9378 79.7107 83.268 -38.2331 -160.5845 -158.1896 80.3093 -42.0421 -128.0623 53.0542 -7.5065 173.61 110.0295 -68.854 -55.7361 64.9982 -175.5687 62.5226 -176.7431 -57.3099 -175.8257 -55.0915 64.3417 -177.7855 1.9091 1.0684 -179.237 179.4921 -0.1681 -0.1276 -179.7878 -179.841 1.0999 -0.2242 -179.2833 0.3114 -179.8684 179.9692 -0.2106 0.3936 -179.5437 179.4451 -0.4922 -0.1432 179.7407 -179.9626 -0.0786 -0.2122 179.9038 179.7248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:19,14,15,22,20,21,17,18,9,8,11,16,12,10,13,7,6,5,1,3,2,4/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:40OO1O1O1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s16;s16;s15;s17;s18;s20s21;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s1;s17;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.846199 0.000000 2.344988 4.535504 0.000000 5.583373 4.682140 4.565327 0.000000 4.382799 2.345671 4.079262 2.359135 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6.231587 6.873000 5.875482 4.756783 4.652672 6.817571 6.334447 7.140668 6.259901 4.050115 4.339951 0.000000 6.907800 4.779692 6.248078 8.242881 6.253444 6.856547 4.642630 4.633199 3.531768 5.090203 5.898124 5.883407 7.109203 6.647353 2.142641 6.964362 6.639792 8.230797 1.095775 7.683983 9.093050 8.852690 4.942213 3.774042 3.743273 4.114778 5.832767 7.703341 7.028334 7.586632 6.174895 2.469938 7.754858 5.777578 8.678215 0.000000 6.422694 5.143942 4.981259 7.778573 6.112566 6.037819 4.061704 4.095976 2.793681 5.015647 5.579764 4.931443 6.627533 6.237990 2.148215 7.139486 7.078296 8.408943 1.097558 8.316210 9.473200 9.434621 4.018399 3.544325 2.451019 3.461056 5.865889 6.729377 6.328354 7.296722 5.895361 3.114689 7.355737 6.241898 8.687200 1.867934 0.000000 7.660422 4.854568 8.594615 5.680064 4.647946 6.844512 6.578024 7.614211 6.660574 5.201845 7.794897 7.363438 5.621707 9.263458 6.493833 3.429785 2.173409 3.924759 7.601867 1.095203 3.441734 2.180642 8.589676 7.563830 7.736335 6.153423 7.153527 7.605802 9.949955 9.567232 9.567218 5.603672 8.008467 2.511534 5.018786 7.741341 8.532832 0.000000 6.462395 5.549958 8.474144 4.795440 4.656466 6.464162 7.004253 7.763882 7.966377 5.597200 7.177500 7.298176 5.155538 8.426483 8.353866 3.428864 3.922889 2.173158 9.675029 3.441425 1.095239 2.180190 8.686379 8.152848 8.926314 7.689081 6.598867 6.981196 9.054600 8.289227 9.099400 7.645998 6.286786 5.017574 2.512283 10.097349 10.459447 4.348538 0.000000 7.914332 5.866060 9.511577 5.915874 5.371937 7.532342 7.674211 8.570490 8.210963 6.171365 8.312925 8.259974 6.162813 9.685970 8.264210 3.911032 3.440977 3.441859 9.488183 2.179637 2.179664 1.095498 9.575537 8.700353 9.275164 7.799248 7.606130 8.178477 10.406842 9.719190 10.154650 7.388643 7.964610 4.350422 4.351112 9.710334 10.397514 2.512902 2.512134 0.000000 0.4136752 0.2052489 0.1892296 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= 248 249 249 249 249 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12670 LenP2D= 40396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.88D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1028.96263642782 -1028.38875264325 0.573883784573 -1029.22386511914 -0.835112475891 -1029.56187247554 -0.338007356394 -1029.56302127093 -0.001148795391 -1029.57015108342 -0.007129812496 -1029.57080783505 -0.000656751624 -1029.57087795306 -0.000070118011 -1029.57089182804 -0.000013874986 -1029.57087972833 0.000012099714 -1029.57087813271 0.000001595619 -1029.57088034645 -0.000002213741 -1029.57088041997 -0.000000073519 -1029.57088049008 -0.000000070106 -1029.57088049730 -0.000000007225 -1029.57088049753 -0.000000000231 -1029.57088049762 -0.000000000092 -1029.57088049761 0.000000000019 -1029.57088050 18 1.026143291418e+03 -6.189113145123e+03 2.240857294890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87212887e-01 6.86667155e-01 3.94704712e-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 8 8 8 8 7 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 -0.000780377 -0.026497568 -0.002511718 0.012441818 0.021828208 0.020864563 -0.024381239 -0.017099508 -0.026422826 0.026102767 -0.017683673 -0.009858611 0.014465147 0.005270589 0.004367886 0.002074168 -0.007024069 0.002810288 -0.008596126 0.004306517 0.010253730 0.001475867 -0.004749326 0.006947378 0.007806977 0.002407346 -0.012502668 -0.024509616 -0.025426743 -0.014162647 -0.011737341 0.021746560 0.010661525 0.007179500 0.014575644 0.001189889 -0.024835154 0.012545328 -0.003833083 -0.003857288 0.004948895 0.002073612 0.001194087 0.000845387 -0.007297120 -0.015019482 -0.011283038 -0.005216156 0.002784591 0.019959439 -0.006360888 0.012343662 -0.016806874 0.011648947 -0.004808218 0.010949656 -0.002376702 0.001848472 0.006391743 0.000692317 0.006245792 -0.001749318 0.001320405 0.014748335 0.003683632 0.003093144 -0.002609937 -0.004011759 -0.002322173 0.005023732 0.002436406 -0.001011934 -0.005466202 0.000604757 0.000995672 0.006008952 -0.006227711 -0.002769379 0.010938259 0.009429535 0.001493239 0.002123016 -0.006968500 -0.003277185 -0.004427810 -0.000338270 -0.005129787 -0.000042476 -0.001300361 0.008467316 -0.000049120 0.007139090 0.002412035 0.008424323 -0.001601917 0.005684493 -0.002852484 -0.009860202 0.015238956 -0.006354603 0.000340421 0.000999780 -0.005344595 -0.002427859 -0.004366877 0.000079206 0.008146566 -0.000685610 -0.007758775 0.000266376 -0.003514117 0.000294183 0.005959399 0.000688723 0.003630797 -0.004725590 0.000217689 0.006197195 0.002000788 0.001497893 0.026497568 0.009951170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.61376211003 -1029.61378430126 -0.000022191228 -1029.61378364781 0.000000653452 -1029.61378447659 -0.000000828775 -1029.61378450923 -0.000000032640 -1029.61378451812 -0.000000008893 -1029.61378451910 -0.000000000980 -1029.61378451910 -0.000000000004 -1029.61378451913 -0.000000000033 -1029.61378452 9 1.024679893600e+03 -6.135781075664e+03 2.215207169783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770578 -18.764255 -18.763773 -18.761027 -14.072873 -14.060837 -10.059322 -10.030902 -10.029864 -9.959232 -9.958474 -9.955154 -9.925783 -9.918493 -9.917638 -9.915844 -9.915555 -9.915270 -9.913643 -9.905555 -9.901036 -9.895461 -1.003636 -0.977023 -0.973242 -0.934399 -0.890646 -0.862886 -0.783633 -0.770195 -0.715607 -0.698265 -0.687050 -0.685938 -0.634992 -0.627630 -0.605443 -0.602944 -0.560370 -0.558872 -0.538600 -0.526884 -0.513536 -0.496294 -0.474798 -0.461263 -0.450198 -0.440024 -0.427032 -0.416655 -0.409604 -0.402136 -0.399128 -0.395262 -0.390725 -0.384527 -0.381552 -0.377246 -0.369497 -0.364191 -0.360132 -0.341242 -0.337024 -0.332218 -0.329876 -0.328012 -0.322861 -0.316529 -0.310478 -0.307978 -0.282649 -0.261896 -0.255997 -0.254318 -0.243730 -0.236259 -0.233337 -0.229201 -0.226268 -0.213794 -0.085390 -0.059483 -0.044831 -0.042932 -0.034142 0.004464 0.032277 0.058206 0.072487 0.077008 0.088159 0.090530 0.099513 0.104421 0.112148 0.116470 0.122222 0.124784 0.125221 0.134044 0.136955 0.140285 0.147303 0.150228 0.153441 0.159861 0.162305 0.163549 0.168914 0.174637 0.176397 0.187773 0.197139 0.205643 0.211922 0.213206 0.215782 0.231938 0.240057 0.240688 0.252855 0.256915 0.259787 0.266728 0.277463 0.281522 0.289179 0.290469 0.293966 0.297399 0.304365 0.319542 0.325436 0.331608 0.336809 0.340676 0.343131 0.352810 0.356183 0.358827 0.368938 0.374000 0.383921 0.386372 0.387699 0.392949 0.398512 0.404189 0.412389 0.417700 0.426783 0.430529 0.435386 0.436335 0.441320 0.455571 0.464543 0.479363 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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0.51268 0.26675 0.51538 0.25486 0.51537 0.25540 0.51547 0.25333 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 O O O O N 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 -0.483740 -0.211900 -0.220603 -0.218266 -0.338500 -0.368182 0.098895 -0.480509 -0.539473 0.167658 -0.021835 0.172405 0.159101 -0.732160 -0.031747 0.506448 -0.340727 -0.322779 -0.598992 -0.218768 -0.216284 -0.234649 0.244440 0.253283 0.255588 0.225821 0.234301 0.359785 0.239071 0.208364 0.224562 0.261105 0.350786 0.240800 0.245382 0.220560 0.220575 0.229755 0.229233 0.231194 0.00000 -2.65515880e-02 6.22351460e-01 8.19046204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0675 1.5819 2.0818 2.6155 -124.9768 -131.3351 -119.8705 0.3930 -1.8819 -11.3064 0.4173 -5.9410 5.5237 0.3930 -1.8819 -11.3064 94.9600 -20.5654 39.8884 -6.5501 45.6206 55.1246 -4.3839 -30.5565 6.4137 -7.7439 -4933.1158 -1839.3491 -1558.3946 214.4269 -130.1800 232.3882 118.8684 -247.7649 129.0064 -1211.7500 -1079.8583 -573.8477 -60.8998 -47.3431 42.8002 0 -1029.6137845 5.707E-9 3.762E-5 0.3102598,-4.4169805,4.1067207,0.2922096,-1.3991577,-8.4060466 C01 [X(C16H18N2O4)] -0.0265516 0.6223515 0.8190462 @ 0.000048621 0.000001970 -0.000014329 0.000028910 -0.000001514 -0.000005380 -0.000117176 -0.000049411 -0.000008621 -0.000008962 -0.000006069 0.000005286 0.000028509 0.000020633 -0.000066256 -0.000068167 -0.000051665 0.000037685 -0.000046765 -0.000062848 -0.000063667 -0.000106531 -0.000043754 -0.000010367 -0.000007601 0.000016013 0.000008801 -0.000023821 0.000064577 0.000073487 -0.000055853 -0.000000047 0.000086585 0.000218959 0.000101296 -0.000082941 0.000015811 0.000028905 -0.000030530 0.000046976 -0.000022151 -0.000007058 -0.000026901 -0.000040928 -0.000001963 0.000008448 -0.000036993 0.000045312 -0.000006031 0.000013462 0.000000236 0.000006286 0.000000154 -0.000016194 -0.000008796 0.000009369 0.000010238 -0.000010502 -0.000001886 -0.000006274 -0.000002925 0.000014156 -0.000005598 0.000011138 0.000003587 0.000005829 0.000054311 0.000033954 0.000017621 0.000021864 0.000059843 0.000003518 0.000012892 -0.000001226 0.000008738 0.000010824 -0.000005930 0.000006680 -0.000003791 -0.000010809 -0.000029872 0.000002510 -0.000009681 0.000001614 -0.000006997 -0.000013349 -0.000014751 0.000000613 0.000001723 0.000008632 -0.000004055 -0.000015682 0.000002337 0.000006044 0.000007057 -0.000001880 -0.000029618 -0.000020629 0.000033839 -0.000000457 -0.000002820 0.000001729 0.000000934 0.000009413 -0.000004671 0.000001024 0.000002189 0.000008841 0.000005705 -0.000002627 0.000005585 0.000002224 0.000006958 0.000005672 0.000004268 0.000000584 -0.000005207 -0.000001921 0.000004177 -0.000002706 284.1821999999998 AuxInfo=1/0/N:19,14,15,22,20,21,17,18,9,8,11,16,12,10,13,7,6,5,1,3,2,4/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:40OO1O1O1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s16;s16;s15;s17;s18;s20s21;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s1;s17;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000026625 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:19,14,15,22,20,21,17,18,9,8,11,16,12,10,13,7,6,5,1,3,2,4/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:40OO1O1O1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s16;s16;s15;s17;s18;s20s21;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s1;s17;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12166.inp" -scrdir="/scratch/" chk=000026625-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 000026625 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 16 16 16 16 14 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 15.9949146 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 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000363 0.000070 0.077271 0.024379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.216351e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1866.2802199064 256 600 256 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:19,14,15,22,20,21,17,18,9,8,11,16,12,10,13,7,6,5,1,3,2,4/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:40OO1O1O1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s16;s16;s15;s17;s18;s20s21;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s1;s17;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.472815 0.000000 3.318718 4.831220 0.000000 4.529293 4.680634 4.621061 0.000000 3.402087 2.330750 4.144597 2.357767 0.000000 3.212656 4.078921 2.306496 2.318071 2.389083 0.000000 2.719780 2.436205 2.458332 4.225686 2.543766 2.495608 0.000000 2.415167 2.891590 2.921476 5.508561 3.766074 3.698664 1.555301 0.000000 4.298762 3.160047 3.062967 4.997130 3.414984 3.360668 1.593037 2.579735 0.000000 2.896160 1.258846 3.759378 3.665545 1.426076 2.825899 1.534318 2.536342 2.529387 0.000000 1.488071 3.088188 3.728325 5.603098 3.955039 4.120871 2.591936 1.541076 3.963532 2.927182 0.000000 2.751308 3.741532 1.257640 3.641115 2.889809 1.399641 1.535538 2.517527 2.475093 2.584214 3.257035 0.000000 3.563612 3.640572 3.636345 1.256031 1.420986 1.403952 2.971113 4.272018 3.834294 2.514082 4.486400 2.523433 0.000000 2.496185 4.525270 4.471814 6.955775 5.469444 5.345605 3.916783 2.553492 5.130955 4.452692 1.535311 4.375495 5.881053 0.000000 5.121057 3.112166 4.454900 6.120225 4.191029 4.743560 2.620929 3.082324 1.513996 3.086997 4.410350 3.874257 4.972053 5.488457 0.000000 4.442780 2.763013 5.602817 2.795332 1.460942 3.721818 3.877467 4.961636 4.599123 2.478647 4.948149 4.349590 2.462762 6.449593 5.070808 0.000000 5.606258 3.105404 6.461645 3.809878 2.476812 4.708557 4.525877 5.652277 4.824010 3.146517 5.858918 5.218384 3.524199 7.373660 4.978183 1.410778 0.000000 4.673660 3.699511 6.371095 3.054088 2.486186 4.396950 4.871193 5.761714 5.833941 3.505505 5.389703 5.166246 3.099520 6.777363 6.350860 1.410804 2.454461 0.000000 6.135445 4.336291 5.189180 7.407159 5.539806 5.883203 3.742918 3.854250 2.531673 4.401691 5.247246 4.874845 6.256054 6.061104 1.356684 6.418498 6.250501 7.696532 0.000000 6.731958 4.210193 7.842572 4.771632 3.769704 6.007043 5.893952 6.927242 6.197262 4.455717 6.988049 6.592297 4.730286 8.462188 6.211633 2.437642 1.411569 2.829559 7.424619 0.000000 5.981775 4.667566 7.768011 4.190253 3.775242 5.764966 6.163419 7.018966 7.010658 4.716801 6.603835 6.550894 4.421410 7.952984 7.356500 2.436621 2.827662 1.411686 8.675934 2.447941 0.000000 6.894403 4.880597 8.416523 4.929971 4.276440 6.453106 6.597040 7.528854 7.167452 5.104025 7.315400 7.164591 5.095030 8.723386 7.299202 2.815534 2.448706 2.449894 8.558959 1.413989 1.414037 0.000000 2.861279 3.964722 2.443670 5.990199 4.550524 3.906746 2.152266 1.105748 2.883114 3.458476 2.184113 2.557761 4.782230 2.653075 3.560876 5.858713 6.584074 6.651690 4.076416 7.903696 7.961916 8.516581 0.000000 3.346707 2.837941 3.849047 6.276302 4.289623 4.598914 2.182194 1.102949 2.670467 2.900568 2.162944 3.441121 5.028880 2.955136 2.585099 5.321432 5.782074 6.212353 3.162436 6.995946 7.357650 7.702747 1.790990 0.000000 4.650064 4.154533 2.681811 5.595910 4.302375 3.666227 2.185319 2.815757 1.105838 3.466090 4.305335 2.582547 4.461002 5.234401 2.159108 5.585546 5.885145 6.768389 2.649879 7.270606 8.000906 8.220891 2.676916 2.978922 0.000000 4.842723 3.503458 3.409034 4.459942 3.176811 3.147334 2.205002 3.525830 1.110545 2.736159 4.769754 2.698664 3.445532 6.045592 2.158643 4.267282 4.366017 5.573444 3.185740 5.734890 6.697124 6.767952 3.849121 3.711573 1.782359 0.000000 2.115990 2.533562 4.633926 5.763194 3.862903 4.641456 2.996245 2.171960 4.279109 2.802491 1.109174 3.951116 4.690477 2.182723 4.443713 4.572488 5.378885 4.955625 5.338934 6.376944 6.029239 6.664239 3.072693 2.376409 4.835513 5.028626 0.000000 3.830280 5.098002 2.503119 2.487696 3.297581 1.025102 3.422631 4.509889 4.173797 3.848206 4.878346 2.074339 2.056005 5.955310 5.624474 4.512091 5.519239 5.035278 6.690294 6.759820 6.369385 7.125679 4.535992 5.466627 4.291538 3.894008 5.495942 0.000000 2.724710 5.227080 4.021390 7.063865 5.846351 5.250171 4.108272 2.828232 5.266721 4.922064 2.180255 4.223351 6.015131 1.104516 5.829273 6.973701 7.959352 7.326285 6.333372 9.125799 8.583640 9.407266 2.497318 3.421494 5.161006 6.164540 3.099208 5.705037 0.000000 2.816222 5.027134 5.322597 7.315499 5.926188 5.946917 4.756451 3.520765 6.080459 5.044986 2.196911 5.156287 6.344851 1.106775 6.421845 6.749316 7.746139 6.858033 7.054857 8.719924 7.947651 8.813008 3.721873 3.907929 6.264436 6.937038 2.513401 6.518345 1.795817 0.000000 3.453297 4.760253 5.064741 7.764813 6.071871 6.098664 4.310718 2.790599 5.274754 4.887273 2.183896 5.003923 6.626923 1.105793 5.357771 7.014760 7.782968 7.453048 5.720809 8.855454 8.571784 9.215245 2.865934 2.782350 5.340936 6.286616 2.557310 6.770262 1.792609 1.783866 0.000000 5.181838 2.475916 5.120875 6.026982 3.897735 5.003667 2.922043 3.412851 2.235361 2.816203 4.466718 4.327024 4.933363 5.656249 1.098442 4.501220 4.245103 5.766540 2.125522 5.370441 6.637878 6.471803 4.149543 2.845902 3.125113 2.644862 4.232242 5.963454 6.174565 6.467901 5.534010 0.000000 0.989520 4.054336 4.188139 4.918656 3.978600 3.936438 3.678984 3.291528 5.264637 3.634336 2.042898 3.670631 4.125954 2.658364 6.020468 4.800386 6.038411 4.746362 7.035662 7.031340 5.964123 7.002369 3.723108 4.128590 5.638396 5.781689 2.416604 4.449991 2.954137 2.567791 3.691347 5.991596 0.000000 5.823959 3.030507 6.222165 4.191767 2.689159 4.699437 4.231875 5.424452 4.179270 3.057580 5.908249 5.034280 3.726196 7.421541 4.201797 2.174763 1.094733 3.442692 5.410757 2.182786 3.922355 3.444411 6.304830 5.441341 5.239782 3.647812 5.500333 5.543961 7.967421 7.932255 7.728312 3.491086 6.401248 0.000000 4.125994 4.049469 6.054665 2.886537 2.704150 4.127397 4.866274 5.631138 6.043460 3.688639 5.066388 4.938265 2.979175 6.346943 6.723787 2.174225 3.442058 1.094120 8.062973 3.923597 2.183353 3.445315 6.434685 6.231587 6.873000 5.875481 4.756783 4.652673 6.817572 6.334448 7.140669 6.259901 4.050114 4.339952 0.000000 6.907800 4.779691 6.248078 8.242880 6.253443 6.856547 4.642630 4.633198 3.531768 5.090203 5.898123 5.883406 7.109203 6.647352 2.142640 6.964362 6.639791 8.230797 1.095775 7.683983 9.093050 8.852690 4.942213 3.774042 3.743272 4.114777 5.832767 7.703340 7.028334 7.586631 6.174895 2.469937 7.754858 5.777577 8.678215 0.000000 6.422694 5.143941 4.981259 7.778572 6.112566 6.037818 4.061705 4.095976 2.793681 5.015647 5.579764 4.931443 6.627532 6.237990 2.148215 7.139486 7.078296 8.408943 1.097558 8.316210 9.473200 9.434620 4.018399 3.544325 2.451018 3.461056 5.865889 6.729377 6.328355 7.296722 5.895361 3.114689 7.355737 6.241897 8.687199 1.867934 0.000000 7.660421 4.854568 8.594616 5.680064 4.647946 6.844513 6.578025 7.614211 6.660574 5.201845 7.794897 7.363437 5.621706 9.263458 6.493833 3.429785 2.173409 3.924759 7.601867 1.095203 3.441734 2.180642 8.589676 7.563830 7.736335 6.153423 7.153527 7.605802 9.949955 9.567232 9.567219 5.603672 8.008467 2.511535 5.018786 7.741341 8.532832 0.000000 6.462395 5.549958 8.474145 4.795440 4.656465 6.464161 7.004253 7.763882 7.966377 5.597199 7.177500 7.298175 5.155537 8.426483 8.353866 3.428863 3.922889 2.173158 9.675029 3.441425 1.095239 2.180190 8.686379 8.152848 8.926314 7.689080 6.598866 6.981196 9.054600 8.289227 9.099401 7.645997 6.286785 5.017574 2.512283 10.097348 10.459447 4.348539 0.000000 7.914331 5.866060 9.511577 5.915873 5.371936 7.532342 7.674211 8.570490 8.210963 6.171365 8.312925 8.259973 6.162812 9.685970 8.264210 3.911031 3.440977 3.441859 9.488183 2.179636 2.179663 1.095498 9.575538 8.700353 9.275164 7.799247 7.606129 8.178477 10.406842 9.719191 10.154650 7.388643 7.964609 4.350423 4.351111 9.710334 10.397513 2.512903 2.512133 0.000000 C16H18N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:19,14,15,22,20,21,17,18,9,8,11,16,12,10,13,7,6,5,1,3,2,4/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:40OO1O1O1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s16;s16;s15;s17;s18;s20s21;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s1;s17;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4136752 0.2052489 0.1892296 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12670 LenP2D= 40396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.88D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1029.04702345795 -1028.46153881009 0.585484647866 -1029.26295308162 -0.801414271531 -1029.60440320913 -0.341450127516 -1029.60975285692 -0.005349647780 -1029.61342447323 -0.003671616311 -1029.61359998813 -0.000175514901 -1029.61368898300 -0.000088994875 -1029.61370976797 -0.000020784968 -1029.61377598306 -0.000066215090 -1029.61377416232 0.000001820742 -1029.61377700990 -0.000002847583 -1029.61377699561 0.000000014295 -1029.61377707815 -0.000000082540 -1029.61377708727 -0.000000009123 -1029.61377708753 -0.000000000256 -1029.61377708758 -0.000000000055 -1029.61377708764 -0.000000000059 -1029.61377709 18 1.024679778288e+03 -6.135780640694e+03 2.215206865412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588870. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.04D+02 8.25D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.81D+02 3.07D+00. 120 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 5.07D-01 6.22D-02. 120 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 3.06D-04 1.29D-03. 89 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 5.84D-08 2.37D-05. 12 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 6.95D-12 2.07D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.99D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 584 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.684 13.372 192.628 10.138 -8.105 150.235 431.851 33.821 358.564 25.383 -40.626 275.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4360.900S 2017-04-28T18:30:04.000+02:00 -18.77055 -18.76427 -18.76377 -18.76104 -14.07287 -14.06085 -10.05932 -10.03090 -10.02988 -9.95924 -9.95847 -9.95515 -9.92578 -9.91851 -9.91766 -9.91586 -9.91557 -9.91528 -9.91364 -9.90555 -9.90103 -9.89545 -1.00364 -0.97703 -0.97325 -0.93439 -0.89065 -0.86289 -0.78365 -0.77019 -0.71560 -0.69826 -0.68705 -0.68594 -0.63499 -0.62763 -0.60545 -0.60295 -0.56037 -0.55888 -0.53860 -0.52689 -0.51354 -0.49630 -0.47481 -0.46127 -0.45020 -0.44003 -0.42703 -0.41665 -0.40961 -0.40213 -0.39913 -0.39527 -0.39073 -0.38453 -0.38155 -0.37725 -0.36950 -0.36419 -0.36013 -0.34124 -0.33703 -0.33222 -0.32988 -0.32801 -0.32286 -0.31654 -0.31048 -0.30798 -0.28264 -0.26190 -0.25600 -0.25432 -0.24373 -0.23625 -0.23334 -0.22920 -0.22626 -0.21380 -0.08540 -0.05949 -0.04484 -0.04294 -0.03414 0.00446 0.03229 0.05819 0.07248 0.07700 0.08816 0.09052 0.09952 0.10441 0.11214 0.11648 0.12223 0.12479 0.12521 0.13404 0.13695 0.14028 0.14729 0.15022 0.15344 0.15986 0.16231 0.16354 0.16891 0.17464 0.17639 0.18777 0.19712 0.20564 0.21191 0.21317 0.21578 0.23194 0.24004 0.24065 0.25284 0.25689 0.25978 0.26669 0.27745 0.28153 0.28916 0.29045 0.29395 0.29739 0.30433 0.31954 0.32543 0.33160 0.33679 0.34064 0.34314 0.35279 0.35619 0.35881 0.36888 0.37399 0.38391 0.38627 0.38769 0.39290 0.39849 0.40416 0.41239 0.41769 0.42678 0.43054 0.43538 0.43633 0.44133 0.45557 0.46453 0.47936 0.48985 0.49602 0.50450 0.51594 0.52498 0.53039 0.53733 0.55150 0.56043 0.56966 0.57902 0.58781 0.59236 0.61065 0.61910 0.62818 0.63485 0.65163 0.66959 0.68038 0.69741 0.71471 0.72098 0.73116 0.74762 0.78097 0.79258 0.81483 0.82947 0.83624 0.84634 0.85381 0.86567 0.88097 0.89451 0.89916 0.90533 0.90963 0.91858 0.92486 0.93711 0.94585 0.95685 0.97240 0.99136 0.99797 1.02899 1.03371 1.04093 1.04636 1.07044 1.08897 1.09992 1.10561 1.11603 1.14384 1.15271 1.16007 1.17032 1.18902 1.19914 1.23792 1.24197 1.28612 1.30141 1.31693 1.35665 1.42055 1.43056 1.46830 1.49474 1.54562 1.69316 1.71404 1.75289 1.82205 22.29318 22.37933 22.39533 22.45539 22.49413 22.52462 22.55010 22.55657 22.62280 22.63126 22.64199 22.65555 22.66862 22.68818 22.70197 22.76509 31.47302 31.53293 41.49043 41.53632 41.56118 41.59769 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 O O O O N 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 -0.483801 -0.211817 -0.220520 -0.218271 -0.338335 -0.368177 0.099352 -0.480673 -0.539532 0.167421 -0.021706 0.172055 0.159114 -0.732247 -0.031767 0.506319 -0.340690 -0.322761 -0.598951 -0.218676 -0.216244 -0.234712 0.244439 0.253269 0.255558 0.225821 0.234292 0.359810 0.239084 0.208393 0.224554 0.261105 0.350780 0.240802 0.245387 0.220551 0.220585 0.229725 0.229235 0.231230 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 O O O O N N C C C C C C C C C C C C C C C C -0.133021 -0.211817 -0.220520 -0.218271 -0.338335 -0.008367 0.099352 0.017035 -0.058154 0.167421 0.212586 0.172055 0.159114 -0.060216 0.229338 0.506319 -0.099888 -0.077373 -0.157815 0.011049 0.012992 -0.003482 0.00000 4.62203165e-03 1.71080905e-01 -1.01464197e+00 2.44684179e+02 1.33720751e+01 1.92628398e+02 1.01375684e+01 -8.10503238e+00 1.50234832e+02 -10.7775 0.0003 0.0007 0.0008 4.5954 6.6973 20.3317 29.2488 41.3759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2135 29.1058 41.3505 54.1075 61.0969 67.5590 87.1347 95.6527 132.2915 148.7418 155.8249 171.7929 200.0762 232.1199 236.8653 249.1521 257.4733 266.3393 278.6049 312.3009 336.1944 381.5250 402.0741 405.7441 408.2038 425.9262 456.1556 477.6040 506.2042 516.8047 533.9729 594.3064 613.5600 625.2514 657.2305 674.7680 694.4440 702.9596 713.3955 739.6172 764.7198 777.3785 792.7257 837.6919 839.7858 866.4652 889.3956 915.2994 931.2182 943.1738 954.0338 969.0420 985.1636 991.4860 994.2647 994.9930 1010.3001 1023.8881 1045.6934 1056.5166 1080.0630 1086.6799 1092.8217 1120.8840 1144.6958 1173.0360 1180.5580 1183.5608 1213.8740 1229.6518 1252.4374 1282.1871 1294.5562 1303.6785 1313.7836 1319.1203 1327.0261 1347.8779 1357.3471 1380.2957 1383.6777 1385.8788 1387.9073 1428.1287 1440.9308 1452.0580 1460.7862 1469.7743 1474.1402 1481.3284 1586.5525 1604.4253 1610.5584 1644.6341 1654.9434 1656.0659 2963.3335 2976.1758 2986.5646 3014.7555 3046.1517 3068.4608 3082.9929 3086.5127 3090.6656 3117.2851 3131.5530 3141.4727 3153.3774 3163.4623 3173.6011 3196.4745 3520.7206 3573.4294 4.1140 4.4562 7.2243 4.2547 4.1750 3.0916 3.3439 4.0056 4.0757 6.7075 4.9056 5.3336 3.7958 3.2668 1.5902 1.9459 2.0077 1.8170 4.8090 3.2651 2.8316 6.3863 11.2556 2.7967 3.0826 4.9149 2.4659 3.5829 3.1376 4.2137 6.6997 5.7902 6.1071 2.0658 2.5277 4.4932 1.9721 4.4536 8.0715 3.5978 1.9619 1.9739 3.3081 1.4629 2.6437 2.1696 1.6829 1.4637 2.4028 1.7249 1.3804 1.3982 1.9040 5.8755 1.3338 3.0310 1.2190 2.3486 2.6032 2.8446 1.6633 1.8497 2.2539 2.6119 3.8016 1.0527 1.4221 1.7336 1.3830 3.9698 1.4367 1.4090 1.3168 1.3875 1.3231 1.4537 2.7918 1.3214 6.9178 1.7936 1.5642 9.9234 1.2250 1.1792 2.2431 1.0951 1.1011 1.0503 1.0631 2.3756 10.8108 6.9056 6.4493 5.9170 6.1434 6.2937 1.0636 1.0373 1.0842 1.0611 1.0969 1.0984 1.1016 1.0605 1.1001 1.0938 1.0850 1.0887 1.0934 1.0972 1.1013 1.1142 1.0765 1.0662 0.0010 0.0022 0.0073 0.0073 0.0092 0.0083 0.0150 0.0216 0.0420 0.0874 0.0702 0.0927 0.0895 0.1037 0.0526 0.0712 0.0784 0.0759 0.2199 0.1876 0.1886 0.5477 1.0721 0.2713 0.3026 0.5253 0.3023 0.4815 0.4737 0.6631 1.1255 1.2049 1.3546 0.4758 0.6433 1.2054 0.5603 1.2966 2.4203 1.1596 0.6760 0.7028 1.2248 0.6048 1.0985 0.9597 0.7843 0.7225 1.2277 0.9041 0.7402 0.7736 1.0887 3.4030 0.7769 1.7680 0.7331 1.4506 1.6771 1.8708 1.1432 1.2869 1.5859 1.9334 2.9350 0.8534 1.1678 1.4308 1.2006 3.5366 1.3278 1.3648 1.3002 1.3894 1.3455 1.4903 2.8966 1.4145 7.5093 2.0134 1.7644 11.2296 1.3903 1.4170 2.7440 1.3605 1.3843 1.3368 1.3611 3.0714 16.0331 10.4735 9.8563 9.4296 9.9134 10.1698 5.5031 5.4135 5.6978 5.6820 5.9966 6.0934 6.1690 5.9524 6.1912 6.2622 6.2691 6.3303 6.4057 6.4694 6.5351 6.7076 7.8620 8.0219 0.3069 0.1070 0.1011 0.2944 0.9999 1.4243 2.4640 0.9730 0.6325 2.6966 2.7539 8.7265 1.1331 17.5532 13.8154 9.0729 65.2996 41.8845 2.9210 13.0226 2.2337 8.9363 4.8019 0.3610 12.0773 5.3823 7.2033 2.8076 6.0991 39.3245 40.9444 1.8666 0.6023 4.6842 23.6336 5.3873 36.4919 15.8129 0.8485 13.5937 19.8202 107.4595 17.5441 1.5691 8.8158 2.9226 2.9367 1.2159 15.7934 18.5324 79.9290 0.3062 24.8725 2.0577 0.1311 8.7033 9.0291 7.5958 16.9600 1.6147 10.3262 19.9793 35.5843 3.0680 41.6427 0.0119 11.3101 28.8492 41.8740 45.0107 11.4226 10.0818 30.2150 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