Gaussian 09 GINC-KIMIK2099 CBGUSER 000121376 EM64L-G09RevD.01 28-Aug-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 274.16749999999985 0 1 AuxInfo=1/0/N:18,9,19,21,10,17,13,14,15,16,11,12,20,8,6,7,5,2,3,4,1/E:(7,8)(9,10)(11,12)(15,16)(18,19)/CRV:3.2,4.2,11.3,12.3,13.3,18.1,19.1,20.1/rA:40OO1O1O1NNNCCCC3C3CCCCCCC2C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s6s8;s3s7s8;s5;s5;s1s13;s1s14;s5;s9;s10;s4s6s7;s17s19;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25692.inp" -scrdir="/scratch/" chk=000121376.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 000121376 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 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 15 16 11 12 20 13 14 17 11 20 39 12 20 40 9 10 11 12 18 22 23 19 24 25 15 26 27 16 28 29 30 31 32 33 21 34 35 36 37 38 21 1.4283 1.4281 1.2308 1.2307 1.2322 1.4696 1.4695 1.4613 1.3868 1.3899 1.0162 1.3869 1.3897 1.0163 1.5357 1.5392 1.5255 1.5254 1.5133 1.0975 1.094 1.4607 1.0975 1.0977 1.526 1.0925 1.0982 1.5259 1.0978 1.0959 1.0947 1.0969 1.0969 1.0947 1.4659 1.097 1.0975 1.0935 1.0939 1.0959 1.2014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 13 13 14 11 11 20 12 12 20 9 9 9 10 10 11 8 8 8 18 18 22 8 8 8 19 19 24 2 2 6 3 3 7 5 5 5 15 15 26 5 5 5 16 16 28 1 1 1 13 13 30 1 1 1 14 14 32 5 5 5 21 21 34 9 9 9 36 36 37 4 4 6 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 16 14 17 17 20 39 39 20 40 40 10 11 12 11 12 12 18 22 23 22 23 23 19 24 25 24 25 25 6 8 8 7 8 8 15 26 27 26 27 27 16 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 21 34 35 34 35 35 36 37 38 37 38 38 6 7 7 110.8167 110.0409 110.7993 110.8019 126.9181 116.5401 116.3237 126.9267 116.5287 116.329 109.2921 109.5229 109.5244 107.0197 107.0231 114.3149 111.0843 110.8443 112.026 108.8433 107.2889 106.5608 110.5488 110.4475 110.7246 109.8187 109.126 106.071 122.3064 122.8805 114.7146 122.307 122.8787 114.715 109.85 112.2943 110.1786 107.3368 109.169 107.9177 109.827 110.2974 110.3269 109.3805 108.904 108.0673 110.3902 107.6289 109.5211 109.9185 111.6576 107.6021 110.3785 109.4999 107.6902 111.6611 109.9027 107.5879 110.9004 109.5378 111.2691 108.2978 109.7017 107.0112 112.8251 112.5255 109.4142 108.1006 106.7564 106.8935 122.4181 122.4207 115.1143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 A76 A77 10 17 10 17 19 21 19 21 21 19 21 19 3 26 3 26 -1 -1 -2 -2 180.7226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1775 179.6692 179.9457 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 16 16 16 15 15 15 14 14 14 17 17 17 13 13 13 17 17 17 13 13 13 14 14 14 20 20 39 39 11 11 39 39 20 20 40 40 12 12 40 40 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 10 10 12 12 9 9 10 10 11 11 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 11 11 11 11 20 20 20 20 12 12 12 12 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 30 31 14 32 33 15 26 27 15 26 27 16 28 29 16 28 29 21 34 35 21 34 35 2 8 2 8 4 7 4 7 3 8 3 8 4 6 4 6 18 22 23 18 22 23 18 22 23 19 24 25 19 24 25 19 24 25 2 6 2 6 2 6 3 7 3 7 3 7 36 37 38 36 37 38 36 37 38 5 34 35 5 34 35 5 34 35 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 -59.7198 -179.6856 63.6144 59.7713 -63.5453 179.7488 -56.601 -175.9696 63.7036 -179.4853 61.1462 -59.1807 56.644 -63.9838 176.6994 179.5268 58.899 -60.4179 -59.9948 -179.4744 62.4097 177.5629 58.0833 -60.0326 -169.2321 14.2813 5.1721 -171.3144 179.7291 2.1662 5.3143 -172.2486 169.2852 -14.2419 -5.1515 171.3214 -179.7515 -2.1887 -5.3051 172.2577 178.293 57.1486 -61.7356 61.3473 -59.797 -178.6812 -64.7565 174.0992 55.2149 61.481 -60.2676 -177.4582 179.9988 58.2503 -58.9403 -57.0405 -178.7891 64.0203 30.9205 -152.6156 -87.4472 89.0167 154.2405 -29.2955 -30.9536 152.5962 87.4169 -89.0334 -154.2728 29.277 -62.4224 60.2255 178.8931 59.89 -177.4621 -58.7945 174.8286 -62.5235 56.1441 -17.89 102.4716 -141.2816 104.4219 -135.2166 -18.9697 -140.0404 -19.6788 96.568 57.9306 176.5078 -64.1538 -179.7106 -61.1334 58.205 -62.9841 55.5931 174.9315 -58.0297 64.022 -176.6655 63.1508 -174.7975 -55.485 -178.9464 -56.8947 62.4178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 240 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= 13530 NPrTT= 69133 LenC2= 11682 LenP2D= 37283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.50D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00226 0.00318 0.00488 0.00583 0.00762 0.00985 0.01081 0.01228 0.01344 0.01622 0.01846 0.01856 0.02342 0.02665 0.02823 0.03224 0.03386 0.03592 0.03618 0.03758 0.04005 0.04308 0.04624 0.04854 0.04905 0.05075 0.05149 0.05473 0.05513 0.05588 0.05668 0.05784 0.05801 0.06060 0.06240 0.06355 0.07379 0.07930 0.08187 0.08523 0.08643 0.08928 0.08968 0.09255 0.09676 0.10908 0.11499 0.11675 0.11808 0.12326 0.13073 0.13473 0.14411 0.15211 0.15665 0.15885 0.15954 0.16015 0.16061 0.16316 0.16934 0.17284 0.19157 0.20743 0.21233 0.22413 0.22763 0.23333 0.23778 0.24919 0.24984 0.25353 0.28294 0.28466 0.29427 0.29739 0.30328 0.31397 0.32034 0.33584 0.33817 0.33908 0.33944 0.33971 0.33999 0.34013 0.34034 0.34122 0.34147 0.34200 0.34249 0.34284 0.34366 0.34399 0.34475 0.34772 0.34901 0.35152 0.36610 0.37122 0.37508 0.40075 0.41087 0.43095 0.44942 0.44958 0.45589 0.47070 0.48273 0.86333 0.90340 0.90763 1.11969 RFO step: Lambda=-7.21108761D-08. 1 2 0.00093038 0.00000029 0.00000051 0.00000049 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 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 2.78861 2.77902 2.37644 2.37441 2.37135 2.81427 2.80795 2.80924 2.65912 2.66060 1.93811 2.66621 2.65647 1.93815 2.93826 3.02510 2.90826 2.90421 2.91459 2.08830 2.08562 2.77015 2.09257 2.09462 2.90075 2.08670 2.11707 2.90665 2.11735 2.09260 2.08256 2.09948 2.10059 2.08395 2.78488 2.09445 2.12127 2.08885 2.08829 2.08682 2.33005 1.91031 1.92899 1.96375 1.93794 2.22448 2.04190 2.01656 2.22164 2.03979 2.01664 1.91657 1.92449 1.92622 1.81681 1.87946 1.99586 1.99030 1.87398 1.87062 1.91625 1.92259 1.88662 1.99355 1.84518 1.90594 1.92704 1.91839 1.86858 2.09791 2.14026 2.04317 2.09133 2.15383 2.03684 1.91172 1.90937 1.93533 1.91223 1.90504 1.88994 1.91285 1.94874 1.90563 1.90104 1.90858 1.88651 1.94480 1.84151 1.91257 1.93832 1.91098 1.91458 1.94208 1.91590 1.84358 1.90837 1.93874 1.91432 1.97084 1.88248 1.94942 1.90219 1.89491 1.86029 1.94930 1.94740 1.91846 1.89942 1.87280 1.87339 2.14236 2.14702 1.99365 3.14316 3.12758 3.11804 3.13007 -1.01359 -3.11899 1.10412 1.01382 -1.10109 3.11949 -1.00330 -3.09955 1.10029 3.10249 1.00625 -1.07710 1.00572 -1.10226 3.09590 -3.08545 1.08976 -0.99527 -1.10205 3.07820 1.03958 3.00866 0.90574 -1.13289 -3.09274 0.11244 0.02417 -3.05384 -3.12859 0.03183 0.03738 -3.08538 2.96340 -0.22879 -0.06417 3.02682 -3.09130 0.03141 -0.06244 3.06027 3.11184 0.98479 -1.03866 1.11974 -1.00732 -3.03076 -1.10201 3.05412 1.03068 1.03227 -1.08998 -3.09510 3.09240 0.97016 -1.03497 -1.06570 3.09524 1.09011 0.73189 -2.47496 -1.32279 1.75355 2.91445 -0.29240 -0.66912 2.52506 1.42275 -1.66626 -2.85076 0.34342 -1.06541 1.06489 3.14110 1.03817 -3.11470 -1.03850 3.11389 -1.03899 1.03722 1.02071 3.11217 -1.14662 3.10514 -1.08659 0.93781 -1.12128 0.97018 2.99458 1.01106 3.05867 -1.10757 3.10555 -1.13002 0.98692 -1.11086 0.93675 3.05369 -1.01699 1.10231 -3.06572 1.11965 -3.04423 -0.92907 -3.10537 -0.98607 1.12909 0.00002 0.00002 0.00006 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 0.00006 0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00005 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 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0.00005 -0.00010 -0.00018 0.00040 -0.00032 0.00026 0.00024 0.00026 0.00022 0.00023 0.00026 0.00021 0.00013 0.00015 0.00011 0.00034 0.00032 0.00034 0.00052 0.00049 0.00051 0.00033 0.00030 0.00032 -0.00054 -0.00069 -0.00060 -0.00076 -0.00035 -0.00051 0.00036 0.00051 0.00034 0.00050 0.00010 0.00026 0.00036 0.00032 0.00038 0.00032 0.00028 0.00034 0.00038 0.00034 0.00041 0.00052 0.00052 0.00044 0.00041 0.00041 0.00033 0.00052 0.00052 0.00044 -0.00006 -0.00011 -0.00005 -0.00011 -0.00017 -0.00010 -0.00023 -0.00028 -0.00022 0.00003 0.00010 0.00010 0.00012 0.00019 0.00019 0.00010 0.00017 0.00017 0.00006 0.00006 0.00007 0.00001 0.00001 -0.00004 0.00002 0.00010 -0.00005 0.00003 0.00000 0.00007 0.00001 0.00001 0.00000 0.00027 0.00005 -0.00015 -0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00003 -0.00007 -0.00002 0.00007 -0.00001 0.00009 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00007 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00005 0.00005 -0.00014 -0.00007 -0.00005 0.00005 -0.00001 0.00000 0.00002 -0.00003 0.00005 0.00016 0.00009 -0.00011 -0.00015 -0.00006 -0.00011 -0.00002 0.00000 0.00004 0.00004 0.00005 0.00008 0.00001 -0.00012 0.00004 -0.00004 0.00003 -0.00005 0.00001 0.00003 0.00004 -0.00004 -0.00001 0.00015 -0.00021 0.00013 0.00002 -0.00006 -0.00003 0.00005 0.00003 -0.00007 0.00004 -0.00003 -0.00003 -0.00009 0.00003 0.00000 -0.00005 0.00008 0.00003 0.00002 0.00001 0.00004 0.00007 -0.00014 0.00000 0.00019 0.00004 -0.00016 -0.00015 0.00007 0.00000 -0.00011 0.00001 0.00001 0.00002 0.00003 0.00005 0.00000 0.00002 -0.00002 0.00012 0.00035 0.00027 0.00043 -0.00012 -0.00003 -0.00008 0.00012 0.00001 -0.00001 0.00019 0.00021 0.00030 0.00034 0.00036 0.00045 -0.00030 -0.00042 -0.00035 -0.00049 -0.00060 -0.00054 -0.00007 -0.00002 0.00004 0.00002 0.00007 0.00013 0.00048 0.00070 0.00002 0.00024 -0.00017 -0.00062 0.00028 -0.00016 -0.00013 -0.00025 0.00006 -0.00006 -0.00009 0.00036 -0.00027 0.00018 0.00026 0.00029 0.00024 0.00027 0.00030 0.00026 0.00017 0.00020 0.00015 0.00033 0.00022 0.00024 0.00048 0.00037 0.00039 0.00028 0.00017 0.00018 -0.00046 -0.00069 -0.00054 -0.00077 -0.00026 -0.00049 0.00040 0.00052 0.00043 0.00055 0.00016 0.00028 0.00041 0.00036 0.00044 0.00034 0.00029 0.00037 0.00045 0.00040 0.00048 0.00068 0.00062 0.00050 0.00077 0.00070 0.00058 0.00070 0.00064 0.00052 0.00001 -0.00004 0.00002 -0.00015 -0.00020 -0.00015 -0.00021 -0.00026 -0.00020 0.00010 0.00018 0.00013 0.00020 0.00028 0.00023 0.00017 0.00025 0.00020 2.78868 2.77908 2.37651 2.37442 2.37137 2.81423 2.80797 2.80934 2.65907 2.66063 1.93812 2.66628 2.65648 1.93815 2.93826 3.02537 2.90831 2.90405 2.91457 2.08832 2.08559 2.77012 2.09257 2.09459 2.90068 2.08668 2.11714 2.90664 2.11744 2.09261 2.08256 2.09950 2.10062 2.08394 2.78495 2.09445 2.12130 2.08887 2.08830 2.08681 2.33007 1.91026 1.92904 1.96361 1.93787 2.22444 2.04195 2.01655 2.22164 2.03981 2.01660 1.91663 1.92465 1.92631 1.81670 1.87931 1.99580 1.99019 1.87396 1.87062 1.91630 1.92263 1.88666 1.99363 1.84519 1.90582 1.92708 1.91835 1.86862 2.09786 2.14026 2.04320 2.09137 2.15379 2.03683 1.91186 1.90915 1.93546 1.91225 1.90498 1.88992 1.91290 1.94878 1.90556 1.90108 1.90855 1.88648 1.94470 1.84155 1.91257 1.93828 1.91105 1.91460 1.94210 1.91591 1.84362 1.90845 1.93860 1.91432 1.97103 1.88252 1.94925 1.90204 1.89498 1.86029 1.94919 1.94741 1.91847 1.89944 1.87283 1.87344 2.14236 2.14704 1.99363 3.14329 3.12793 3.11831 3.13049 -1.01371 -3.11902 1.10404 1.01394 -1.10108 3.11948 -1.00312 -3.09934 1.10059 3.10283 1.00661 -1.07665 1.00542 -1.10267 3.09555 -3.08594 1.08915 -0.99581 -1.10212 3.07819 1.03963 3.00869 0.90581 -1.13275 -3.09226 0.11314 0.02419 -3.05359 -3.12875 0.03122 0.03767 -3.08555 2.96326 -0.22904 -0.06411 3.02676 -3.09139 0.03177 -0.06271 3.06045 3.11210 0.98507 -1.03841 1.12001 -1.00702 -3.03050 -1.10184 3.05432 1.03083 1.03260 -1.08976 -3.09487 3.09288 0.97053 -1.03458 -1.06543 3.09541 1.09030 0.73143 -2.47565 -1.32333 1.75278 2.91419 -0.29289 -0.66872 2.52558 1.42318 -1.66571 -2.85060 0.34370 -1.06501 1.06526 3.14154 1.03851 -3.11441 -1.03813 3.11434 -1.03859 1.03769 1.02139 3.11279 -1.14612 3.10591 -1.08588 0.93840 -1.12057 0.97082 2.99510 1.01107 3.05863 -1.10756 3.10540 -1.13022 0.98677 -1.11107 0.93649 3.05349 -1.01689 1.10248 -3.06559 1.11986 -3.04395 -0.92884 -3.10520 -0.98582 1.12929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.003593 0.000930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.056333e-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 8 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 15 16 11 12 20 13 14 17 11 20 39 12 20 40 9 10 11 12 18 22 23 19 24 25 15 26 27 16 28 29 30 31 32 33 21 34 35 36 37 38 21 1.4757 1.4706 1.2576 1.2565 1.2549 1.4892 1.4859 1.4866 1.4071 1.4079 1.0256 1.4109 1.4057 1.0256 1.5549 1.6008 1.539 1.5368 1.5423 1.1051 1.1037 1.4659 1.1073 1.1084 1.535 1.1042 1.1203 1.5381 1.1205 1.1074 1.102 1.111 1.1116 1.1028 1.4737 1.1083 1.1225 1.1054 1.1051 1.1043 1.233 -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 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 15 13 13 14 11 11 20 12 12 20 9 9 9 10 10 11 8 8 8 18 18 22 8 8 8 19 19 24 2 2 6 3 3 7 5 5 5 15 15 26 5 5 5 16 16 28 1 1 1 13 13 30 1 1 1 14 14 32 5 5 5 21 21 34 9 9 9 36 36 37 4 4 6 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 16 14 17 17 20 39 39 20 40 40 10 11 12 11 12 12 18 22 23 22 23 23 19 24 25 24 25 25 6 8 8 7 8 8 15 26 27 26 27 27 16 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 21 34 35 34 35 35 36 37 38 37 38 38 6 7 7 109.4527 110.5231 112.5144 111.0359 127.4536 116.9925 115.5403 127.2909 116.8712 115.5449 109.8115 110.2651 110.3642 104.0957 107.685 114.3542 114.0359 107.3714 107.1786 109.7932 110.1564 108.0952 114.2222 105.721 109.2024 110.4114 109.9157 107.0619 120.2014 122.6276 117.0651 119.8243 123.4054 116.7021 109.5333 109.3988 110.886 109.5629 109.1508 108.2858 109.5982 111.6548 109.1847 108.9215 109.3538 108.0893 111.4286 105.5109 109.5821 111.0578 109.4909 109.6971 111.273 109.7731 105.6294 109.3418 111.0815 109.6824 112.921 107.8583 111.6933 108.9874 108.5702 106.5866 111.6866 111.5778 109.9195 108.8287 107.3037 107.3376 122.748 123.0152 114.2275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 10 17 10 19 21 19 21 19 21 3 26 3 -1 -1 -2 180.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1972 178.6508 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 16 16 16 15 15 15 14 14 14 17 17 17 13 13 13 17 17 17 13 13 13 14 14 14 20 20 39 39 11 11 39 39 20 20 40 40 12 12 40 40 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 10 10 12 12 9 9 10 10 11 11 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 11 11 11 11 20 20 20 20 12 12 12 12 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 30 31 14 32 33 15 26 27 15 26 27 16 28 29 16 28 29 21 34 35 21 34 35 2 8 2 8 4 7 4 7 3 8 3 8 4 6 4 6 18 22 23 18 22 23 18 22 23 19 24 25 19 24 25 19 24 25 2 6 2 6 2 6 3 7 3 7 3 7 36 37 38 36 37 38 36 37 38 5 34 35 5 34 35 5 34 35 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 -58.0744 -178.7052 63.2614 58.0874 -63.0877 178.7337 -57.485 -177.5909 63.042 177.7599 57.6539 -61.7131 57.6233 -63.1548 177.382 -176.7834 62.4384 -57.0248 -63.143 176.3681 59.5636 172.3838 51.8948 -64.9096 -177.2008 6.4422 1.385 -174.972 -179.2547 1.8239 2.1419 -176.7795 169.7901 -13.1089 -3.6768 173.4242 -177.1186 1.7996 -3.5773 175.3408 178.2954 56.4241 -59.5106 64.1561 -57.7152 -173.6498 -63.1405 174.9882 59.0535 59.1445 -62.4513 -177.3364 177.1816 55.5859 -59.2993 -61.0603 177.3439 62.4588 41.934 -141.8046 -75.7904 100.4709 166.9854 -16.7532 -38.3375 144.6754 81.5176 -95.4694 -163.3366 19.6763 -61.0437 61.014 179.9718 59.4829 -178.4594 -59.5016 178.4126 -59.5297 59.4282 58.4823 178.314 -65.6965 177.9116 -62.2568 53.7327 -64.2444 55.5872 171.5767 57.9296 175.2489 -63.4593 177.9352 -64.7455 56.5463 -63.6475 53.6718 174.9636 -58.2694 63.1576 -175.6528 64.1514 -174.4216 -53.232 -177.9245 -56.4975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.16749999999985 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3.061008 1.465901 3.826535 3.026690 3.821372 4.942532 5.116810 5.989252 2.706600 4.518224 0.000000 8.866863 3.639169 3.629896 1.254866 7.311820 1.407930 1.405743 2.977588 4.305626 3.803417 2.524261 2.523892 6.900509 8.769324 7.432788 9.168416 7.202726 4.537578 4.870116 0.000000 5.232368 5.630281 3.563766 6.978064 2.467423 5.846261 4.939024 3.665175 3.885538 2.698731 5.016522 3.846400 2.994811 3.771716 4.373486 4.931737 1.473698 5.262533 1.233011 5.895637 0.000000 8.396670 2.626292 3.952160 6.168365 6.258899 4.095668 4.594200 2.159817 1.105081 2.741484 2.723246 3.474216 5.920712 7.585837 7.216916 8.616779 5.384342 2.180438 3.318532 4.934932 4.175438 0.000000 6.686123 3.944678 2.641796 6.175223 4.805528 4.586239 4.113145 2.156230 1.103661 2.764307 3.471147 2.731388 4.243162 6.123505 5.500540 7.033165 4.193766 2.184026 2.667678 4.939830 3.182756 1.787987 0.000000 8.258185 2.721714 4.189743 5.591760 5.672782 3.689620 4.265628 2.179317 2.779951 1.107341 2.596996 3.464721 5.855621 7.028126 7.134600 8.111320 4.683953 4.208846 2.123044 4.457132 3.259368 2.480406 3.114903 0.000000 7.691203 3.407163 3.596107 4.406570 5.273936 3.132750 3.163216 2.226753 3.536470 1.108425 2.684170 2.781740 5.482991 6.685031 6.498131 7.525350 4.657792 4.807983 2.117648 3.412626 3.238815 3.743452 3.781942 1.781871 0.000000 3.434945 6.616402 2.414457 6.797154 2.128285 6.242626 4.501801 4.190460 4.258590 4.157773 5.694050 3.473099 1.104237 3.401102 2.170419 3.860722 2.705919 5.030836 3.138479 5.834473 2.632417 5.064306 3.391893 5.053531 4.626945 0.000000 2.770925 7.893723 4.014566 8.555105 2.159294 7.846653 6.233577 5.588301 5.245358 5.494628 7.126024 5.099383 1.120305 2.741817 2.177071 3.304804 2.767731 5.928171 4.278644 7.553482 3.420870 5.898572 4.191938 6.199964 6.121395 1.802971 0.000000 2.768413 9.592327 6.148968 10.336583 2.166115 9.644791 8.122063 7.403731 7.221712 6.802699 8.905571 7.076841 2.753449 1.120453 3.307858 2.176919 2.755343 8.182671 5.359728 9.378484 4.159826 7.652845 6.178128 7.378427 7.276935 3.766334 2.574491 0.000000 3.431941 9.614415 6.435823 10.069666 2.124985 9.514569 8.045574 7.497373 7.650549 6.602187 8.897984 7.179696 3.402842 1.107355 3.859164 2.172790 2.668336 8.804275 5.182272 9.203955 4.003782 8.037317 6.728306 7.189038 6.834331 4.233620 3.757171 1.803370 0.000000 2.064434 8.878205 4.158035 8.234182 3.435735 8.196943 6.093187 6.439347 6.427265 6.635049 7.866224 5.383354 2.187784 3.851369 1.102041 3.332091 4.648396 6.780863 5.678806 7.498669 5.066119 7.339767 5.575806 7.576237 6.991388 2.553545 2.484204 4.093706 4.891764 0.000000 2.123884 8.641485 4.088577 7.619721 2.744202 7.762947 5.625603 6.202807 6.578958 6.076419 7.567829 5.116990 2.174537 3.282150 1.110999 2.679102 4.113067 7.221859 5.102204 6.976084 4.483714 7.443981 5.817352 7.080799 6.183092 2.481073 3.097209 3.996218 4.076288 1.809462 0.000000 2.122328 10.151257 6.122001 9.500249 2.741581 9.504213 7.588393 7.811147 8.175716 7.228555 9.194277 7.015330 3.282138 2.175784 2.679424 1.111584 4.097362 9.089040 5.994987 8.844200 5.039877 8.838903 7.316737 8.085252 7.278260 4.075715 3.991652 3.096371 2.479857 3.666002 2.470955 0.000000 2.062185 11.231768 7.204092 11.020666 3.436748 10.831444 8.964160 8.891517 8.978146 8.343633 10.360781 8.208364 3.856865 2.191400 3.335019 1.102781 4.630321 9.836497 6.986147 10.270925 5.877031 9.579775 7.996414 9.101898 8.572763 4.894985 4.093569 2.481524 2.555269 4.114712 3.666958 1.810382 0.000000 4.846596 7.621090 5.414631 8.827935 2.109238 7.860217 6.850349 5.770917 5.917468 4.659182 7.074707 5.860089 3.412720 2.607572 4.579076 4.027640 1.108334 7.266360 3.248357 7.834485 2.112592 6.099097 5.111522 5.052122 5.002815 3.724410 3.745642 2.997985 2.340630 5.515226 4.761012 4.213745 4.721178 0.000000 4.549134 7.302335 4.885231 8.917289 2.168795 7.759345 6.732168 5.377814 5.078472 4.654428 6.807405 5.510399 2.763405 2.777263 4.187228 4.199872 1.122530 6.256471 3.239369 7.811187 2.117903 5.291947 4.097952 5.017739 5.330534 3.086030 2.582979 2.610159 3.110211 4.872687 4.729137 4.737334 4.891152 1.788517 0.000000 9.285447 2.929208 4.098972 5.361511 7.723583 3.627270 4.203135 2.887357 2.204684 4.341605 2.809426 3.528885 6.983323 9.101613 7.941659 9.829774 7.232562 1.105372 5.154843 4.321061 6.047475 2.541101 3.112881 4.428615 5.030396 5.983248 6.990788 9.210307 9.736814 7.749258 8.098525 10.000375 10.836861 8.103353 7.209303 0.000000 7.765110 4.158321 2.848696 5.369781 6.596277 4.176352 3.668534 2.885343 2.203094 4.358047 3.543036 2.796551 5.624684 7.919156 6.413729 8.469679 6.393060 1.105076 4.761852 4.327062 5.408433 3.109595 2.544429 4.816608 5.061448 4.646508 5.618272 8.021732 8.683969 6.094947 6.626804 8.678496 9.459866 7.387050 6.381508 1.797639 0.000000 8.524984 4.213136 4.163761 6.761732 7.127662 5.106336 5.138816 3.543327 2.181474 4.762800 4.093088 4.086341 6.281889 8.363590 7.316850 9.141696 6.625139 1.104299 5.105993 5.641580 5.699234 2.513991 2.518323 4.859291 5.685057 5.440947 6.022793 8.273594 9.078507 7.062477 7.710151 9.500472 10.062464 7.571652 6.354671 1.779736 1.779886 0.000000 10.515745 2.511323 5.108954 2.532538 8.621768 1.025605 3.280046 3.439224 4.551088 4.165343 2.083738 3.866831 8.334402 10.102705 9.105217 10.723467 8.191519 4.754318 5.558407 2.068637 6.752049 4.756188 5.478138 4.311264 3.859370 7.264021 8.861747 10.627755 10.449023 9.211538 8.751908 10.464007 11.819733 8.735878 8.685924 4.148159 4.963689 5.768549 0.000000 7.158953 5.121538 2.506320 2.535665 6.103113 3.279858 1.025623 3.434689 4.566859 4.184895 3.869334 2.085817 5.502257 7.472794 5.720204 7.607352 6.385126 4.787832 4.670985 2.066747 5.355225 5.488031 4.776845 5.160380 3.915483 4.502352 6.249238 8.125175 8.032093 5.707151 5.187147 7.260608 8.693642 7.117076 7.046504 4.992061 4.193316 5.806011 4.108020 0.000000 0.5785749 0.1407736 0.1305046 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 13530 NPrTT= 69133 LenC2= 11546 LenP2D= 36659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.58D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1008.19821201047 -1008.31358561164 -0.115373601170 -1008.51283916272 -0.199253551075 -1007.46144746763 1.051391695085 -1008.62372562476 -1.162278157130 -1008.69555649379 -0.071830869030 -1008.70412806235 -0.008571568556 -1008.70449288634 -0.000364823989 -1008.70451337349 -0.000020487149 -1008.70452024839 -0.000006874901 -1008.70440701059 0.000113237793 -1008.70440715728 -0.000000146689 -1008.70440727424 -0.000000116956 -1008.70440752584 -0.000000251600 -1008.70440754946 -0.000000023617 -1008.70440755052 -0.000000001059 -1008.70440755075 -0.000000000230 -1008.70440755073 0.000000000019 -1008.70440755 18 1.005389941887e+03 -5.798540275050e+03 2.062970322722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604740. IVT= 206614 IEndB= 206614 NGot= 2818572288 MDV= 2341686549 LenX= 2341686549 LenY= 2341624604 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.23236205e-02 -5.36489214e-01 -5.65990984e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027855649 0.018323212 -0.001073337 -0.014313264 0.028697217 -0.018949771 0.025885082 -0.005185358 0.020442268 -0.026729181 -0.022696433 0.009020495 -0.003662659 0.000245349 0.008423862 -0.007334178 0.004023277 -0.004568527 0.001769565 -0.007051018 0.004692340 0.004537791 0.014906700 0.003831414 0.000536192 0.006979059 0.002601895 0.007407237 -0.013576827 -0.010965025 0.019056440 -0.018839587 0.010539199 -0.013780253 0.011390881 -0.016258900 -0.000066875 0.006650740 0.012086564 -0.002443206 -0.003033389 0.010026958 -0.010654065 0.007431477 -0.005205765 0.004855737 -0.013671878 -0.000047947 -0.013372846 -0.003666768 0.005800850 -0.000327062 0.013237222 0.009654069 -0.049949150 0.013131053 -0.012001664 0.010468043 0.006965963 -0.001565389 0.051290100 -0.019488265 -0.000600493 -0.003608486 -0.000658802 -0.006176073 0.003533953 -0.009522845 -0.001477611 -0.002004289 0.006625266 -0.002271770 -0.004590078 -0.005979442 -0.000990170 -0.009132915 -0.003316501 -0.001545896 0.006313346 0.004736852 -0.012036871 0.009858929 0.001300451 -0.010940716 -0.002226752 -0.007080766 0.000957680 0.003332033 0.005445560 -0.001979995 -0.008248223 -0.003645718 0.006545791 -0.007450850 -0.004601971 0.006915313 0.006607017 0.000890203 -0.000770940 0.001950508 -0.006631460 0.002451450 0.005757619 0.001167454 -0.014796767 -0.006347740 0.002568632 -0.001700043 0.001864328 -0.004313773 0.005489819 0.002816891 0.005486716 0.002217588 -0.008372033 -0.000777248 -0.000749782 -0.001082352 -0.006465232 0.004975899 0.051290100 0.011628867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.72794255273 -1008.72798680352 -0.000044250788 -1008.72798653745 0.000000266070 -1008.72798697773 -0.000000440280 -1008.72798705456 -0.000000076828 -1008.72798706461 -0.000000010056 -1008.72798706532 -0.000000000706 -1008.72798706535 -0.000000000032 -1008.72798706537 -0.000000000019 -1008.72798707 9 1.003965899955e+03 -5.725723267802e+03 2.027477779298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604740. IVT= 206614 IEndB= 206614 NGot= 2818572288 MDV= 2341686549 LenX= 2341686549 LenY= 2341624604 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= 30876 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 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 -18.784768 -18.784310 -18.783870 -18.753497 -14.082766 -14.081430 -13.998275 -10.081164 -10.051153 -10.050142 -9.972978 -9.958021 -9.952198 -9.937111 -9.932180 -9.923845 -9.918788 -9.917133 -9.914665 -9.911433 -9.894834 -1.023036 -0.996241 -0.994053 -0.926948 -0.908452 -0.871706 -0.845116 -0.787511 -0.718707 -0.695843 -0.691921 -0.673646 -0.644933 -0.629222 -0.622454 -0.588944 -0.584373 -0.582291 -0.541034 -0.529494 -0.501627 -0.481324 -0.471248 -0.457405 -0.442434 -0.428575 -0.425779 -0.422989 -0.419038 -0.416264 -0.415220 -0.408925 -0.401012 -0.397178 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80.073862 80.076100 80.072925 105.846470 105.846422 105.842729 105.840564 1.003965899955D+03 PT8942.400S 2017-08-28T02:59:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.223957 -0.184138 -0.170466 -0.207765 -0.038783 -0.361749 -0.362145 0.119548 -0.425955 -0.580193 0.121274 0.151830 -0.359637 -0.365080 -0.342127 -0.334483 -0.449626 -0.743546 0.050213 0.144780 -0.052630 0.231936 0.252634 0.289046 0.257768 0.230741 0.195316 0.193532 0.218017 0.216351 0.204594 0.201524 0.217499 0.245978 0.224172 0.241469 0.238405 0.223055 0.367250 0.365348 0.00000 -14.08143 -13.99827 -10.08116 -10.05115 -10.05014 -9.97298 -9.95802 -9.95220 -9.93711 -9.93218 -9.92384 -9.91879 -9.91713 -9.91466 -9.91143 -9.89483 -1.02304 -0.99624 -0.99405 -0.92695 -0.90845 -0.87171 -0.84512 -0.78751 -0.71871 -0.69584 -0.69192 -0.67365 -0.64493 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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 -18.78477 -18.78431 -18.78387 -18.75350 -14.08277 -14.08143 -13.99827 -10.08116 -10.05115 -10.05014 -9.97298 -9.95802 -9.95220 -9.93711 -9.93218 -9.92384 -9.91879 -9.91713 -9.91466 -9.91143 -9.89483 -1.02304 -0.99624 -0.99405 -0.92695 -0.90845 -0.87171 -0.84512 -0.78751 -0.71871 -0.69584 -0.69192 -0.67365 -0.64493 -0.62922 -0.62245 -0.58894 -0.58437 -0.58229 -0.54103 -0.52949 -0.50163 -0.48132 -0.47125 -0.45740 -0.44243 -0.42857 -0.42578 -0.42299 -0.41904 -0.41626 -0.41522 -0.40892 -0.40101 -0.39718 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 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 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13243 0.85935 0.94997 0.90164 1.02152 1.16778 1.21100 0.25364 0.35366 0.39692 1.13254 0.85912 0.97697 0.86019 1.23780 1.05635 1.07682 0.36438 0.35829 0.28440 1.13252 0.85912 0.97399 0.87250 1.04522 1.06989 1.25904 0.22928 0.36574 0.40525 1.13255 0.85915 0.97882 0.85007 1.21486 1.03484 1.12330 0.37135 0.33289 0.31841 1.15945 0.83082 0.83538 0.75889 0.93265 1.13258 0.92994 0.09955 0.28653 0.10749 1.15918 0.83105 0.83279 0.71833 1.01141 1.10732 1.00587 0.22682 0.36327 0.11535 1.15918 0.83104 0.83203 0.72465 0.98410 1.10761 1.03225 0.10061 0.35858 0.24485 1.17436 0.81387 0.72710 0.56755 0.84698 0.89253 0.85233 -0.00219 0.02681 0.00583 1.17428 0.81421 0.72294 0.65977 0.93793 0.81513 0.91003 0.17341 0.04010 0.14771 1.17427 0.81411 0.72585 0.67595 0.86978 0.89985 0.90693 0.09996 0.16912 0.19105 1.17456 0.81390 0.79003 0.28016 0.91228 0.74789 0.81138 0.13342 0.13555 0.06552 1.17456 0.81393 0.79038 0.28662 0.83929 0.75076 0.88035 0.04034 0.11695 0.12976 1.17430 0.81414 0.72993 0.64087 0.96056 0.83934 0.84439 0.20057 0.12449 0.04767 1.17433 0.81420 0.73346 0.60840 0.79296 0.93819 0.90439 0.06912 0.20860 0.10439 1.17441 0.81414 0.74501 0.61331 0.70877 0.96270 0.91422 0.05480 0.20371 0.13301 1.17441 0.81414 0.74377 0.61621 0.94930 0.82261 0.81479 0.18284 0.12148 0.07893 1.17430 0.81418 0.73489 0.64189 0.85202 0.95757 0.84813 0.07610 0.22568 0.09037 1.17422 0.81435 0.72162 0.70740 0.91809 0.88909 0.90633 0.21238 0.17189 0.20057 1.17444 0.81380 0.74299 0.31197 0.93631 0.82911 0.79857 0.01368 0.18072 0.18355 1.17446 0.81445 0.79635 0.12905 0.85284 0.80423 0.84666 0.16786 0.12773 0.13002 1.17452 0.81371 0.75075 0.33810 0.94579 0.78538 0.80413 0.02700 0.19590 0.20228 0.51019 0.26119 0.50919 0.24178 0.50355 0.21061 0.50776 0.23858 0.50915 0.20454 0.50953 0.30761 0.50913 0.30117 0.51379 0.27705 0.51573 0.26734 0.51219 0.29326 0.51199 0.29443 0.51588 0.27093 0.50853 0.25448 0.50563 0.27464 0.51078 0.26137 0.51048 0.25839 0.50981 0.26286 0.47973 0.15081 0.47981 0.15353 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.247913 -0.206863 -0.212551 -0.216227 -0.073290 -0.371378 -0.374912 0.094828 -0.395507 -0.526868 0.135322 0.177055 -0.376255 -0.348042 -0.324089 -0.318479 -0.415132 -0.715951 0.014861 0.156356 -0.037558 0.228613 0.249030 0.285840 0.253665 0.286308 0.182867 0.189700 0.209159 0.216929 0.194545 0.193577 0.213194 0.236993 0.219738 0.227848 0.231136 0.227323 0.369461 0.366666 0.00000 -8.43186399e-02 -8.25771484e-02 -8.21799983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2143 -0.2099 -2.0888 2.1102 -136.5212 -123.7546 -130.6613 -6.1046 -10.9555 4.4023 -6.2088 6.5578 -0.3489 -6.1046 -10.9555 4.4023 -51.4310 -3.9621 -40.9816 -2.0625 -36.8598 -93.7023 12.9567 -2.6215 -19.8670 -29.1994 -8583.9742 -1068.5775 -1536.2653 150.1630 -384.0955 369.0331 95.4705 -18.2455 132.2006 -1572.3368 -1964.8977 -446.9694 170.1399 29.1135 85.7997 0 -1008.7279871 5.695E-9 1.917E-5 -4.6161176,4.8755318,-0.2594142,-4.5385884,-8.1451259,3.2730133 C01 [X(C14H19N3O4)] -0.0843186 -0.0825771 -0.8218 @ 0.000013672 0.000007386 -0.000005173 -0.000033527 0.000016719 -0.000036922 0.000002114 0.000007636 -0.000004140 0.000000481 -0.000020402 0.000001884 0.000005699 -0.000006859 0.000026403 0.000005036 0.000000344 -0.000051268 0.000002562 -0.000028613 -0.000000684 -0.000002024 0.000054716 0.000066098 0.000016952 0.000025226 -0.000004526 0.000032167 -0.000030285 -0.000034332 0.000010032 -0.000025092 0.000089082 -0.000008112 -0.000000781 -0.000041328 0.000028597 -0.000026294 0.000005273 0.000002157 -0.000009501 0.000017677 -0.000019470 0.000005278 -0.000008011 -0.000000790 -0.000005215 -0.000014265 -0.000010426 0.000000084 -0.000016731 0.000013197 0.000001028 0.000009712 -0.000038374 -0.000018497 0.000007379 -0.000010171 0.000043323 0.000042239 -0.000002084 0.000014555 -0.000019959 -0.000003689 0.000000404 0.000000553 -0.000006459 -0.000002173 0.000007229 -0.000004954 0.000002429 0.000000394 -0.000000224 0.000008527 0.000006251 0.000010668 -0.000018006 -0.000011297 0.000005197 0.000026903 -0.000000580 0.000014485 0.000019771 -0.000027684 -0.000005214 -0.000007330 -0.000008139 -0.000001024 0.000000102 -0.000004681 0.000000046 -0.000009856 0.000001694 0.000000123 -0.000015018 -0.000001708 -0.000004370 -0.000003843 -0.000021113 -0.000013558 -0.000000713 -0.000009384 0.000010189 0.000008516 0.000001711 -0.000007859 -0.000005454 0.000006856 0.000005061 -0.000000878 0.000010422 -0.000002958 0.000000564 0.000003865 -0.000003757 -0.000003417 0.000009670 0.000000609 -0.000005286 0.000007531 274.16749999999985 AuxInfo=1/0/N:18,9,19,21,10,17,13,14,15,16,11,12,20,8,6,7,5,2,3,4,1/E:(7,8)(9,10)(11,12)(15,16)(18,19)/CRV:3.2,4.2,11.3,12.3,13.3,18.1,19.1,20.1/rA:40OO1O1O1NNNCCCC3C3CCCCCCC2C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s6s8;s3s7s8;s5;s5;s1s13;s1s14;s5;s9;s10;s4s6s7;s17s19;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000121376 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H19N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.16749999999985 0 1 AuxInfo=1/0/N:18,9,19,21,10,17,13,14,15,16,11,12,20,8,6,7,5,2,3,4,1/E:(7,8)(9,10)(11,12)(15,16)(18,19)/CRV:3.2,4.2,11.3,12.3,13.3,18.1,19.1,20.1/rA:40OO1O1O1NNNCCCC3C3CCCCCCC2C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s6s8;s3s7s8;s5;s5;s1s13;s1s14;s5;s9;s10;s4s6s7;s17s19;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27977.inp" -scrdir="/scratch/" chk=000121376-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 000121376 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 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000061 0.072391 0.027336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.330621e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1685.5516433716 248 580 248 78 78 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 0 274.16749999999985 AuxInfo=1/0/N:18,9,19,21,10,17,13,14,15,16,11,12,20,8,6,7,5,2,3,4,1/E:(7,8)(9,10)(11,12)(15,16)(18,19)/CRV:3.2,4.2,11.3,12.3,13.3,18.1,19.1,20.1/rA:40OO1O1O1NNNCCCC3C3CCCCCCC2C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s6s8;s3s7s8;s5;s5;s1s13;s1s14;s5;s9;s10;s4s6s7;s17s19;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.037455 0.000000 5.613081 4.840393 0.000000 9.615590 4.648595 4.641601 0.000000 2.902594 7.838948 4.330966 8.235702 0.000000 9.502326 2.311243 4.089147 2.338461 7.644799 0.000000 7.492312 4.099669 2.309270 2.339465 6.086870 2.362782 0.000000 7.608015 2.457016 2.463108 4.230724 5.574513 2.513806 2.510218 0.000000 7.641188 2.923019 2.915064 5.547469 5.721343 3.735893 3.750468 1.554860 0.000000 7.391944 3.085601 3.213273 4.953611 4.935607 3.359790 3.367732 1.600815 2.582133 0.000000 9.088734 1.257558 3.752572 3.657524 7.036596 1.407146 2.845538 1.538984 2.538444 2.476101 0.000000 6.742082 3.754785 1.256482 3.659938 5.144991 2.843149 1.410898 1.536841 2.538217 2.533619 2.584769 0.000000 2.487767 7.615884 3.511355 7.832039 1.489248 7.316992 5.565545 5.223593 5.200272 5.026151 6.739479 4.571093 0.000000 2.483915 9.279685 5.734664 9.656327 1.485903 9.128570 7.527920 7.043646 7.097034 6.360870 8.510649 6.611047 2.444867 0.000000 1.475671 8.722302 4.169687 8.193672 2.470383 8.089998 6.046723 6.271313 6.381854 6.203125 7.726183 5.313672 1.535011 2.869285 0.000000 1.470591 10.186509 6.133701 9.925677 2.471233 9.735056 7.864164 7.830537 7.981716 7.311195 9.289230 7.119657 2.872417 1.538134 2.405340 0.000000 4.300750 7.067963 4.474969 8.240136 1.486586 7.263571 6.127628 5.046766 5.079608 4.172344 6.455208 5.041547 2.474524 2.450233 3.816128 3.803694 0.000000 8.282902 3.437700 3.383298 5.665738 6.787063 4.042533 4.073357 2.598063 1.542334 3.990293 3.110108 3.100476 5.988274 8.124144 6.977556 8.852897 6.338786 0.000000 6.168549 4.440477 3.130704 5.992940 3.556505 4.682402 4.080943 2.576241 3.061007 1.465901 3.826534 3.026690 3.821373 4.942532 5.116810 5.989251 2.706600 4.518223 0.000000 8.866864 3.639169 3.629896 1.254866 7.311821 1.407929 1.405743 2.977588 4.305625 3.803417 2.524260 2.523892 6.900509 8.769324 7.432789 9.168416 7.202726 4.537578 4.870116 0.000000 5.232367 5.630281 3.563766 6.978064 2.467422 5.846261 4.939024 3.665175 3.885537 2.698732 5.016522 3.846400 2.994811 3.771716 4.373486 4.931736 1.473698 5.262532 1.233011 5.895638 0.000000 8.396670 2.626291 3.952160 6.168365 6.258899 4.095668 4.594200 2.159816 1.105081 2.741483 2.723246 3.474216 5.920713 7.585837 7.216916 8.616779 5.384343 2.180438 3.318532 4.934931 4.175439 0.000000 6.686123 3.944678 2.641796 6.175222 4.805528 4.586239 4.113145 2.156230 1.103661 2.764307 3.471147 2.731388 4.243162 6.123504 5.500540 7.033165 4.193766 2.184026 2.667678 4.939830 3.182755 1.787988 0.000000 8.258185 2.721714 4.189744 5.591760 5.672782 3.689620 4.265628 2.179316 2.779951 1.107341 2.596996 3.464721 5.855621 7.028126 7.134600 8.111319 4.683954 4.208846 2.123044 4.457132 3.259369 2.480406 3.114903 0.000000 7.691202 3.407164 3.596107 4.406570 5.273936 3.132750 3.163215 2.226753 3.536469 1.108425 2.684170 2.781740 5.482991 6.685031 6.498131 7.525349 4.657793 4.807982 2.117647 3.412627 3.238815 3.743451 3.781942 1.781871 0.000000 3.434945 6.616402 2.414457 6.797154 2.128285 6.242626 4.501801 4.190459 4.258590 4.157774 5.694050 3.473099 1.104237 3.401102 2.170420 3.860721 2.705918 5.030836 3.138478 5.834473 2.632417 5.064306 3.391893 5.053532 4.626944 0.000000 2.770925 7.893723 4.014567 8.555105 2.159295 7.846654 6.233577 5.588301 5.245359 5.494629 7.126024 5.099383 1.120305 2.741817 2.177072 3.304803 2.767730 5.928171 4.278644 7.553482 3.420870 5.898572 4.191938 6.199964 6.121395 1.802971 0.000000 2.768413 9.592327 6.148968 10.336583 2.166115 9.644790 8.122063 7.403730 7.221712 6.802699 8.905570 7.076841 2.753449 1.120452 3.307858 2.176918 2.755343 8.182670 5.359728 9.378484 4.159825 7.652845 6.178128 7.378428 7.276935 3.766333 2.574491 0.000000 3.431941 9.614415 6.435822 10.069665 2.124985 9.514569 8.045573 7.497373 7.650549 6.602188 8.897983 7.179695 3.402842 1.107354 3.859163 2.172789 2.668335 8.804274 5.182272 9.203955 4.003781 8.037317 6.728306 7.189038 6.834331 4.233620 3.757171 1.803370 0.000000 2.064434 8.878205 4.158036 8.234182 3.435735 8.196944 6.093188 6.439347 6.427265 6.635049 7.866223 5.383354 2.187783 3.851369 1.102041 3.332090 4.648395 6.780863 5.678806 7.498670 5.066118 7.339767 5.575806 7.576237 6.991388 2.553546 2.484204 4.093706 4.891764 0.000000 2.123885 8.641485 4.088577 7.619721 2.744202 7.762947 5.625603 6.202807 6.578957 6.076420 7.567829 5.116989 2.174537 3.282151 1.110999 2.679102 4.113067 7.221858 5.102204 6.976084 4.483714 7.443981 5.817352 7.080799 6.183092 2.481074 3.097210 3.996218 4.076288 1.809462 0.000000 2.122328 10.151257 6.122001 9.500249 2.741580 9.504213 7.588394 7.811147 8.175715 7.228556 9.194277 7.015330 3.282138 2.175784 2.679423 1.111584 4.097361 9.089040 5.994987 8.844200 5.039876 8.838903 7.316737 8.085252 7.278259 4.075716 3.991652 3.096371 2.479856 3.666002 2.470956 0.000000 2.062185 11.231768 7.204092 11.020665 3.436748 10.831444 8.964160 8.891517 8.978146 8.343634 10.360780 8.208363 3.856864 2.191400 3.335018 1.102781 4.630321 9.836497 6.986147 10.270925 5.877030 9.579775 7.996413 9.101898 8.572762 4.894985 4.093569 2.481523 2.555269 4.114711 3.666958 1.810381 0.000000 4.846596 7.621090 5.414631 8.827935 2.109238 7.860217 6.850348 5.770917 5.917468 4.659182 7.074707 5.860089 3.412720 2.607572 4.579076 4.027640 1.108334 7.266359 3.248357 7.834485 2.112592 6.099097 5.111521 5.052122 5.002815 3.724410 3.745642 2.997985 2.340630 5.515226 4.761012 4.213745 4.721178 0.000000 4.549133 7.302334 4.885231 8.917289 2.168795 7.759345 6.732167 5.377813 5.078472 4.654428 6.807405 5.510399 2.763405 2.777263 4.187227 4.199871 1.122530 6.256470 3.239369 7.811187 2.117903 5.291947 4.097951 5.017739 5.330534 3.086029 2.582978 2.610159 3.110211 4.872687 4.729137 4.737334 4.891152 1.788517 0.000000 9.285448 2.929208 4.098973 5.361511 7.723584 3.627270 4.203135 2.887357 2.204684 4.341605 2.809426 3.528886 6.983323 9.101614 7.941659 9.829774 7.232562 1.105372 5.154843 4.321061 6.047475 2.541101 3.112882 4.428615 5.030396 5.983248 6.990788 9.210307 9.736814 7.749259 8.098525 10.000375 10.836861 8.103353 7.209303 0.000000 7.765110 4.158321 2.848696 5.369781 6.596277 4.176352 3.668534 2.885342 2.203094 4.358046 3.543035 2.796551 5.624684 7.919156 6.413729 8.469678 6.393060 1.105076 4.761852 4.327062 5.408432 3.109594 2.544429 4.816608 5.061448 4.646508 5.618273 8.021732 8.683969 6.094947 6.626804 8.678496 9.459866 7.387050 6.381508 1.797639 0.000000 8.524984 4.213137 4.163761 6.761732 7.127662 5.106336 5.138816 3.543327 2.181474 4.762800 4.093088 4.086342 6.281889 8.363590 7.316850 9.141695 6.625139 1.104299 5.105993 5.641580 5.699234 2.513991 2.518323 4.859292 5.685057 5.440947 6.022793 8.273594 9.078506 7.062477 7.710150 9.500472 10.062464 7.571651 6.354670 1.779737 1.779886 0.000000 10.515745 2.511324 5.108955 2.532538 8.621769 1.025605 3.280046 3.439224 4.551088 4.165343 2.083738 3.866831 8.334403 10.102705 9.105218 10.723466 8.191520 4.754318 5.558406 2.068637 6.752049 4.756188 5.478139 4.311264 3.859370 7.264021 8.861748 10.627755 10.449023 9.211538 8.751908 10.464007 11.819733 8.735878 8.685924 4.148159 4.963689 5.768549 0.000000 7.158954 5.121539 2.506320 2.535664 6.103113 3.279858 1.025624 3.434690 4.566858 4.184895 3.869334 2.085817 5.502257 7.472794 5.720205 7.607352 6.385127 4.787832 4.670985 2.066747 5.355225 5.488030 4.776845 5.160380 3.915482 4.502352 6.249238 8.125175 8.032093 5.707151 5.187147 7.260609 8.693642 7.117076 7.046504 4.992061 4.193316 5.806011 4.108020 0.000000 C14H19N3O4 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 0 274.16749999999985 AuxInfo=1/0/N:18,9,19,21,10,17,13,14,15,16,11,12,20,8,6,7,5,2,3,4,1/E:(7,8)(9,10)(11,12)(15,16)(18,19)/CRV:3.2,4.2,11.3,12.3,13.3,18.1,19.1,20.1/rA:40OO1O1O1NNNCCCC3C3CCCCCCC2C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s6s8;s3s7s8;s5;s5;s1s13;s1s14;s5;s9;s10;s4s6s7;s17s19;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5785750 0.1407736 0.1305046 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= 13530 NPrTT= 69133 LenC2= 11546 LenP2D= 36659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.58D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1008.23454215778 -1008.32667171572 -0.092129557941 -1008.54352236853 -0.216850652813 -1007.36300798057 1.180514387966 -1008.63584321541 -1.272835234843 -1008.70982077041 -0.073977555003 -1008.72645297142 -0.016632201011 -1008.72771585669 -0.001262885270 -1008.72777510556 -0.000059248864 -1008.72778170640 -0.000006600842 -1008.72788628858 -0.000104582182 -1008.72788428947 0.000001999117 -1008.72788686620 -0.000002576731 -1008.72788684566 0.000000020539 -1008.72788688767 -0.000000042008 -1008.72788689086 -0.000000003191 -1008.72788689104 -0.000000000181 -1008.72788689106 -0.000000000026 -1008.72788689 18 1.003966317904e+03 -5.725723939104e+03 2.027478090937e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605152. IVT= 207026 IEndB= 207026 NGot= 2818572288 MDV= 2341686137 LenX= 2341686137 LenY= 2341624192 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= 30876 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= 2818571636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409970. 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= 30876 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= 1.33D-14 1.00D-09 XBig12= 3.61D+02 7.73D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.12D+02 3.10D+00. 120 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 7.65D-01 1.06D-01. 120 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 5.98D-04 4.74D-03. 78 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.16D-07 2.52D-05. 11 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 7.03D-12 2.67D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.52D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 571 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.266 10.489 174.687 -6.494 -2.816 138.175 404.919 21.953 326.378 -35.692 -15.435 231.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2719.100S 2017-08-28T03:05:52.000+02:00 -18.78477 -18.78431 -18.78387 -18.75349 -14.08276 -14.08141 -13.99828 -10.08115 -10.05115 -10.05013 -9.97297 -9.95801 -9.95220 -9.93710 -9.93218 -9.92384 -9.91879 -9.91714 -9.91467 -9.91142 -9.89484 -1.02303 -0.99624 -0.99405 -0.92695 -0.90845 -0.87170 -0.84512 -0.78751 -0.71871 -0.69584 -0.69192 -0.67364 -0.64493 -0.62922 -0.62245 -0.58894 -0.58437 -0.58229 -0.54103 -0.52949 -0.50163 -0.48132 -0.47124 -0.45740 -0.44243 -0.42857 -0.42578 -0.42299 -0.41904 -0.41626 -0.41522 -0.40893 -0.40101 -0.39717 -0.38975 -0.37840 -0.37375 -0.36968 -0.36227 -0.35589 -0.35296 -0.34038 -0.32521 -0.31818 -0.31163 -0.31153 -0.30457 -0.27950 -0.27634 -0.27384 -0.26492 -0.25316 -0.23926 -0.23568 -0.23391 -0.19879 -0.17263 -0.10808 -0.07254 -0.02286 -0.00447 0.00726 0.03561 0.05728 0.06236 0.07079 0.07661 0.08214 0.09868 0.10328 0.10681 0.10951 0.11482 0.11788 0.12319 0.12681 0.13105 0.13457 0.13815 0.14210 0.14711 0.15236 0.15942 0.16110 0.16652 0.17347 0.17438 0.17573 0.18125 0.18369 0.18863 0.19673 0.20050 0.20189 0.20725 0.21208 0.22097 0.22316 0.22613 0.24139 0.24491 0.25120 0.26097 0.27573 0.27714 0.28234 0.28830 0.29503 0.30020 0.31091 0.31335 0.32309 0.32442 0.32888 0.33317 0.34428 0.34935 0.36434 0.36691 0.37486 0.37918 0.38200 0.39795 0.40440 0.41098 0.41752 0.41949 0.43625 0.44172 0.45037 0.45713 0.46298 0.46934 0.47691 0.49244 0.50003 0.50975 0.52489 0.54088 0.54705 0.55283 0.57364 0.58264 0.59668 0.60945 0.62515 0.65408 0.66547 0.67514 0.70844 0.71957 0.72543 0.74754 0.76128 0.78036 0.79583 0.80201 0.82362 0.82595 0.83357 0.83957 0.85371 0.86488 0.87431 0.88133 0.88846 0.90008 0.90518 0.91132 0.92017 0.94422 0.95277 0.95945 0.97308 0.97991 1.00024 1.01575 1.03912 1.05258 1.06085 1.07230 1.08676 1.11146 1.11699 1.12008 1.13096 1.14431 1.15260 1.16955 1.17610 1.18525 1.19685 1.20841 1.26541 1.29231 1.33950 1.37420 1.38953 1.42567 1.48626 1.49537 1.52578 1.60851 1.70417 1.71297 1.76181 22.29921 22.36380 22.45568 22.47034 22.49974 22.55782 22.56444 22.58707 22.61740 22.63104 22.65256 22.66196 22.66665 22.85892 31.42477 31.44853 31.53046 41.49518 41.52656 41.53166 41.55524 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.247961 -0.206883 -0.212488 -0.216271 -0.073331 -0.371493 -0.375137 0.095023 -0.395704 -0.526824 0.135384 0.177078 -0.376215 -0.347953 -0.324017 -0.318446 -0.415076 -0.715934 0.014705 0.156621 -0.037465 0.228632 0.249077 0.285808 0.253641 0.286311 0.182839 0.189655 0.209152 0.216908 0.194519 0.193555 0.213187 0.236990 0.219712 0.227844 0.231124 0.227322 0.369447 0.366660 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 O O O O N N N C C C C C C C C C C C C C C -0.247961 -0.206883 -0.212488 -0.216271 -0.073331 -0.002046 -0.008477 0.095023 0.082005 0.012625 0.135384 0.177078 0.092936 0.050855 0.087411 0.088296 0.041626 -0.029644 0.014705 0.156621 -0.037465 0.00000 8.47850289e-02 -7.47383219e-01 -3.51302009e-01 2.42266080e+02 1.04886785e+01 1.74687124e+02 -6.49385252e+00 -2.81559829e+00 1.38174752e+02 -15.9778 -8.9607 -5.0089 -0.0004 0.0004 0.0005 10.7129 15.1220 34.6669 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 5.3833 14.2604 34.6132 44.3096 65.6242 77.6293 93.2077 135.8175 139.8839 154.6765 160.8514 178.7134 202.5068 220.8391 242.5685 246.2283 281.1844 299.3305 306.3388 322.4892 357.5535 362.1565 365.7923 387.0406 401.8221 434.6308 466.8632 477.9751 487.6723 539.0281 590.9591 606.1711 628.0844 651.0015 681.6650 707.1361 716.0253 755.4878 757.4456 766.5410 788.0897 802.7935 813.1793 845.9397 867.7933 902.2401 936.2006 969.0284 973.9356 983.6551 991.9300 996.4662 1026.7300 1054.2967 1081.7143 1085.9179 1100.0689 1114.5747 1116.5071 1142.8305 1144.9271 1175.6000 1191.4648 1193.1115 1220.7529 1241.6963 1261.7422 1273.2217 1290.4716 1293.4447 1302.0732 1315.6620 1325.7171 1338.5958 1340.2940 1359.9851 1362.1406 1370.0599 1377.2144 1377.7526 1387.0343 1393.4991 1443.5680 1445.6022 1452.6522 1453.2027 1456.5218 1457.7535 1473.4717 1480.6906 1484.9814 1615.7112 1651.3164 1678.3550 2287.3812 2821.7887 2853.8630 2865.2926 2954.6065 2962.8044 2974.7156 2983.9961 2998.5035 3017.8922 3019.7074 3031.6704 3057.3283 3067.5298 3079.1816 3083.1771 3088.5128 3093.2341 3517.6604 3519.3291 4.4171 6.9321 6.4383 3.9953 3.8779 4.1127 2.8410 6.3501 4.4325 7.2897 5.4623 3.0300 1.5840 3.6165 2.3284 1.9563 3.4537 2.4999 2.3043 3.5558 11.7967 4.4564 9.1294 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