Gaussian 09 GINC-KIMIK2032 CBGUSER 000048796 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.1613999999999 0 1 AuxInfo=1/0/N:19,15,11,18,9,16,14,10,8,7,12,13,17,6,4,5,1,2,3/E:(11,12)(15,16)(17,18)/CRV:11.3,12.3,13.3,17.1,18.1,19.1/rA:43O1O1O1NNCCCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s7;s1s4s6;s2s5s6;s10;s9;s14;s3s4s5;s16;s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;s16;s16;s4;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23931.inp" -scrdir="/scratch/" chk=000048796.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 000048796 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 16 16 16 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 12 13 17 12 17 37 13 17 38 7 9 12 13 8 11 20 10 21 22 15 23 24 14 25 26 27 28 29 16 30 31 32 33 34 18 35 36 19 39 40 41 42 43 1.2307 1.2307 1.232 1.3869 1.3896 1.0162 1.3868 1.3897 1.0163 1.5392 1.5356 1.5255 1.5254 1.5399 1.5308 1.0991 1.5317 1.0952 1.0938 1.5122 1.0951 1.0941 1.5306 1.0948 1.0965 1.0905 1.0936 1.0963 1.5297 1.0968 1.0968 1.0961 1.0932 1.0942 1.5284 1.0969 1.0967 1.5203 1.0963 1.0962 1.0946 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 12 12 17 13 13 17 7 7 7 9 9 12 6 6 6 8 8 11 7 7 7 10 10 21 6 6 6 15 15 23 8 8 8 14 14 25 7 7 7 27 27 28 1 1 4 2 2 5 10 10 10 16 16 30 9 9 9 32 32 33 14 14 14 18 18 35 3 3 4 16 16 16 19 19 39 18 18 18 41 41 42 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 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122.4201 115.1136 111.497 109.8867 109.8489 109.0563 109.2347 107.2146 110.2621 111.0106 110.9904 108.0771 108.0784 108.316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 17 17 37 37 12 12 37 37 17 17 38 38 13 13 38 38 9 9 9 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 9 9 13 13 7 7 9 9 12 12 6 6 6 11 11 11 20 20 20 6 6 6 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 10 10 10 30 30 30 31 31 31 14 14 14 35 35 35 36 36 36 16 16 16 39 39 39 40 40 40 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 11 20 8 11 20 8 11 20 15 23 24 15 23 24 15 23 24 1 4 1 4 1 4 2 5 2 5 2 5 10 21 22 10 21 22 10 21 22 27 28 29 27 28 29 27 28 29 14 25 26 14 25 26 14 25 26 32 33 34 32 33 34 32 33 34 16 30 31 16 30 31 16 30 31 18 35 36 18 35 36 18 35 36 19 39 40 19 39 40 19 39 40 41 42 43 41 42 43 41 42 43 -169.2342 14.2917 5.1729 -171.3012 179.733 2.1571 5.3165 -172.2595 169.284 -14.2584 -5.1455 171.3121 -179.7519 -2.1759 -5.312 172.2639 -61.2773 61.1316 178.8336 57.2388 179.6477 -62.6503 -179.7988 -57.3899 60.3121 -175.6044 64.5174 -56.2667 67.4467 -52.4315 -173.2156 -58.6487 -178.5268 60.6891 -87.4375 89.0144 30.9289 -152.6193 154.2413 -29.3069 87.4087 -89.0261 -30.9615 152.6036 -154.2726 29.2926 -177.2952 61.2647 -57.7379 60.2533 -61.1869 179.8106 -56.5274 -177.9676 63.0298 54.5423 -71.5653 170.2204 178.6429 52.5354 -65.6789 -64.3387 169.5538 51.3395 177.0674 -62.8519 55.5748 -59.5167 60.564 178.9907 55.2422 175.3229 -66.2504 -176.4342 64.9054 -57.8524 -53.6288 -172.2892 64.953 60.5005 -58.1599 179.0823 -178.4605 60.0106 -57.3241 59.883 -61.6459 -178.9806 -57.0447 -178.5736 64.0918 178.6544 57.4209 -59.8462 -59.8011 178.9654 61.6983 57.445 -63.7885 178.9444 -178.6364 -57.597 60.1247 -57.3961 63.6434 -178.6349 59.8597 -179.1008 -61.3791 -179.9247 60.3324 -60.1934 58.5526 -61.1903 178.284 -58.329 -178.0718 61.4024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 11433 LenP2D= 36279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.09D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00166 0.00223 0.00297 0.00344 0.00390 0.00432 0.00464 0.00508 0.00633 0.00839 0.01501 0.01698 0.01854 0.01867 0.02733 0.03411 0.03467 0.03479 0.03536 0.03582 0.03636 0.03800 0.03959 0.04121 0.04712 0.04758 0.04796 0.04827 0.04863 0.04920 0.05052 0.05149 0.05240 0.05413 0.05553 0.05571 0.05617 0.05753 0.05871 0.06694 0.08158 0.08353 0.08416 0.08446 0.08458 0.08567 0.09100 0.12230 0.12238 0.12264 0.12276 0.12286 0.12497 0.14733 0.14936 0.15643 0.15711 0.15902 0.15947 0.16001 0.16003 0.16027 0.16051 0.16106 0.16297 0.17107 0.18506 0.19689 0.21744 0.21887 0.21996 0.22203 0.22808 0.23400 0.23809 0.24388 0.24973 0.25072 0.25806 0.27227 0.28974 0.29167 0.29364 0.29431 0.29596 0.29796 0.30147 0.30583 0.32046 0.32330 0.33453 0.33773 0.33852 0.34024 0.34038 0.34044 0.34073 0.34084 0.34098 0.34118 0.34187 0.34223 0.34249 0.34275 0.34285 0.34308 0.34384 0.34437 0.34517 0.34605 0.35068 0.35691 0.36899 0.43773 0.44937 0.44945 0.45323 0.47475 0.48095 0.86592 0.90387 0.90681 RFO step: Lambda=-1.61354330D-08. 1 2 0.00044742 0.00000015 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.37730 2.37505 2.37340 2.66911 2.65765 1.93746 2.67065 2.65659 1.93757 3.06643 2.93227 2.90675 2.90558 2.93942 2.92510 2.10018 2.92520 2.09469 2.09072 2.91828 2.08394 2.08632 2.92085 2.09592 2.09798 2.08406 2.08625 2.08680 2.92007 2.09806 2.09730 2.08756 2.08647 2.08765 2.92122 2.09796 2.09838 2.91767 2.09603 2.09627 2.08916 2.09093 2.09099 2.21758 2.04192 2.01956 2.21302 2.04264 2.01937 1.95601 1.83708 1.85278 1.93122 1.92646 1.95768 1.95160 1.95869 1.85080 1.93457 1.88104 1.88216 1.96791 1.90404 1.93402 1.90246 1.89041 1.86179 1.99254 1.88408 1.88611 1.90453 1.90671 1.88717 1.96307 1.92690 1.90688 1.89986 1.90724 1.85677 1.97030 1.94767 1.90429 1.87971 1.87772 1.88083 2.08696 2.16613 2.02737 2.08906 2.16550 2.02617 1.97663 1.90573 1.90836 1.90609 1.90867 1.85437 1.91859 1.94644 1.94371 1.87490 1.87368 1.90380 1.97598 1.90944 1.90862 1.90631 1.90528 1.85425 2.14562 2.14728 1.98971 1.97177 1.90545 1.90461 1.91225 1.91177 1.85428 1.94639 1.93734 1.93692 1.88104 1.88134 1.87802 -2.96346 0.25403 0.07589 -2.98980 3.12860 0.02258 0.08812 -3.01791 2.91299 -0.30093 -0.08502 2.98424 -3.10331 0.00267 -0.10364 3.00235 -0.92968 1.25689 -2.97542 1.17056 -2.92605 -0.87518 -3.03411 -0.84754 1.20333 -3.14030 1.02202 -1.01517 1.09829 -1.02257 -3.05976 -1.07916 3.08316 1.04597 -1.56677 1.49508 0.54973 -2.67160 2.70933 -0.51200 1.60145 -1.46428 -0.52199 2.69546 -2.68425 0.53320 -2.73165 1.43527 -0.60943 1.35170 -0.76457 -2.80927 -0.70419 -2.82046 1.41802 1.13373 -0.98630 -3.06273 -2.95358 1.20958 -0.86685 -0.89837 -3.01839 1.18836 -3.07149 -0.94559 1.09057 -0.95432 1.17157 -3.07545 1.06497 -3.09233 -1.05616 -3.13327 1.07235 -1.05895 -1.02374 -3.10130 1.05059 1.03615 -1.04141 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-0.00005 -0.00002 -0.00002 0.00007 -0.00004 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00003 -0.00002 0.00005 0.00001 0.00001 0.00002 -0.00005 -0.00001 0.00003 0.00000 0.00006 0.00002 -0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00006 -0.00003 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00029 0.00000 0.00010 -0.00018 -0.00036 0.00008 -0.00017 0.00026 0.00016 -0.00007 0.00023 0.00000 0.00039 -0.00005 0.00032 -0.00012 0.00010 0.00004 0.00011 0.00009 0.00004 0.00011 0.00008 0.00003 0.00009 0.00031 0.00025 0.00024 0.00041 0.00036 0.00035 0.00042 0.00036 0.00035 -0.00033 -0.00003 -0.00041 -0.00011 -0.00041 -0.00011 -0.00004 0.00020 -0.00005 0.00020 -0.00010 0.00015 -0.00013 -0.00007 -0.00002 -0.00018 -0.00012 -0.00007 -0.00017 -0.00011 -0.00006 -0.00078 -0.00082 -0.00078 -0.00080 -0.00084 -0.00080 -0.00081 -0.00085 -0.00081 -0.00032 -0.00033 -0.00036 -0.00037 -0.00038 -0.00042 -0.00040 -0.00041 -0.00044 -0.00042 -0.00042 -0.00040 -0.00038 -0.00039 -0.00037 -0.00036 -0.00036 -0.00034 -0.00026 -0.00019 -0.00022 -0.00027 -0.00020 -0.00023 -0.00021 -0.00014 -0.00016 -0.00001 -0.00006 -0.00005 -0.00007 -0.00012 -0.00011 -0.00004 -0.00010 -0.00008 -0.00016 -0.00011 -0.00010 -0.00010 -0.00004 -0.00003 -0.00012 -0.00006 -0.00006 -0.00001 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007 -0.00010 -0.00009 2.37731 2.37505 2.37341 2.66914 2.65766 1.93747 2.67064 2.65660 1.93758 3.06647 2.93226 2.90676 2.90553 2.93948 2.92510 2.10020 2.92525 2.09471 2.09074 2.91832 2.08396 2.08631 2.92084 2.09593 2.09798 2.08404 2.08624 2.08681 2.92010 2.09807 2.09730 2.08755 2.08648 2.08765 2.92123 2.09797 2.09838 2.91769 2.09603 2.09628 2.08917 2.09093 2.09100 2.21757 2.04191 2.01956 2.21301 2.04264 2.01936 1.95596 1.83698 1.85291 1.93128 1.92643 1.95765 1.95158 1.95879 1.85076 1.93448 1.88105 1.88219 1.96786 1.90403 1.93405 1.90244 1.89050 1.86173 1.99252 1.88409 1.88609 1.90457 1.90668 1.88718 1.96318 1.92688 1.90687 1.89981 1.90722 1.85676 1.97037 1.94764 1.90424 1.87972 1.87772 1.88084 2.08696 2.16618 2.02735 2.08904 2.16550 2.02617 1.97657 1.90573 1.90839 1.90606 1.90873 1.85438 1.91860 1.94645 1.94367 1.87489 1.87371 1.90381 1.97604 1.90946 1.90857 1.90631 1.90524 1.85425 2.14562 2.14727 1.98970 1.97174 1.90546 1.90460 1.91231 1.91173 1.85429 1.94641 1.93736 1.93688 1.88104 1.88134 1.87803 -2.96317 0.25403 0.07599 -2.98999 3.12824 0.02265 0.08795 -3.01764 2.91315 -0.30100 -0.08478 2.98425 -3.10292 0.00263 -0.10332 3.00223 -0.92958 1.25694 -2.97531 1.17065 -2.92601 -0.87508 -3.03403 -0.84751 1.20342 -3.14000 1.02227 -1.01493 1.09870 -1.02221 -3.05941 -1.07875 3.08352 1.04632 -1.56710 1.49505 0.54933 -2.67171 2.70892 -0.51211 1.60141 -1.46408 -0.52204 2.69566 -2.68434 0.53335 -2.73177 1.43520 -0.60945 1.35152 -0.76469 -2.80934 -0.70437 -2.82057 1.41796 1.13294 -0.98712 -3.06351 -2.95438 1.20874 -0.86765 -0.89918 -3.01924 1.18755 -3.07180 -0.94592 1.09021 -0.95469 1.17119 -3.07586 1.06457 -3.09274 -1.05660 -3.13369 1.07192 -1.05935 -1.02412 -3.10169 1.05022 1.03580 -1.04177 3.11014 -3.13149 1.02384 -0.99829 1.01051 -1.11735 -3.13947 -1.01052 -3.13837 1.12269 -3.12468 1.02798 -0.99618 -0.99701 -3.12753 1.13149 1.02549 -1.10504 -3.12919 3.13717 -1.01362 1.00613 -1.01373 1.11866 3.13841 1.00681 3.13920 -1.12423 -3.13821 1.04721 -1.04040 1.01642 -1.08134 3.11424 -1.01118 -3.10895 1.08663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.002389 0.000447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.777559e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 12 13 17 12 17 37 13 17 38 7 9 12 13 8 11 20 10 21 22 15 23 24 14 25 26 27 28 29 16 30 31 32 33 34 18 35 36 19 39 40 41 42 43 1.258 1.2568 1.2559 1.4124 1.4064 1.0253 1.4132 1.4058 1.0253 1.6227 1.5517 1.5382 1.5376 1.5555 1.5479 1.1114 1.5479 1.1085 1.1064 1.5443 1.1028 1.104 1.5456 1.1091 1.1102 1.1028 1.104 1.1043 1.5452 1.1102 1.1098 1.1047 1.1041 1.1047 1.5458 1.1102 1.1104 1.544 1.1092 1.1093 1.1055 1.1065 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 12 12 17 13 13 17 7 7 7 9 9 12 6 6 6 8 8 11 7 7 7 10 10 21 6 6 6 15 15 23 8 8 8 14 14 25 7 7 7 27 27 28 1 1 4 2 2 5 10 10 10 16 16 30 9 9 9 32 32 33 14 14 14 18 18 35 3 3 4 16 16 16 19 19 39 18 18 18 41 41 42 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 37 37 17 38 38 9 12 13 12 13 13 8 11 20 11 20 20 10 21 22 21 22 22 15 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 4 6 6 5 6 6 16 30 31 30 31 31 32 33 34 33 34 34 18 35 36 35 36 36 4 5 5 19 39 40 39 40 40 41 42 43 42 43 43 127.0579 116.9936 115.7122 126.7968 117.0345 115.7011 112.0713 105.2567 106.1564 110.6505 110.378 112.1667 111.8184 112.2247 106.0429 110.8425 107.7755 107.8396 112.753 109.0933 110.811 109.0028 108.3123 106.6727 114.1643 107.9496 108.0664 109.1213 109.2463 108.1268 112.4756 110.4034 109.256 108.8542 109.2771 106.3852 112.89 111.5935 109.1078 107.6992 107.5855 107.7636 119.5742 124.1104 116.1598 119.6942 124.0738 116.0908 113.2525 109.1902 109.341 109.2108 109.359 106.2476 109.9271 111.5226 111.3666 107.4241 107.3542 109.0799 113.2155 109.4028 109.3556 109.2237 109.1644 106.2409 122.935 123.0299 114.0019 112.9741 109.1744 109.1259 109.5639 109.5361 106.2423 111.5199 111.0013 110.9774 107.7756 107.7931 107.6027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 17 17 37 37 12 12 37 37 17 17 38 38 13 13 38 38 9 9 9 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 9 9 13 13 7 7 9 9 12 12 6 6 6 11 11 11 20 20 20 6 6 6 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 10 10 10 30 30 30 31 31 31 14 14 14 35 35 35 36 36 36 16 16 16 39 39 39 40 40 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 11 20 8 11 20 8 11 20 15 23 24 15 23 24 15 23 24 1 4 1 4 1 4 2 5 2 5 2 5 10 21 22 10 21 22 10 21 22 27 28 29 27 28 29 27 28 29 14 25 26 14 25 26 14 25 26 32 33 34 32 33 34 32 33 34 16 30 31 16 30 31 16 30 31 18 35 36 18 35 36 18 35 36 19 39 40 19 39 40 19 39 40 41 42 43 41 42 43 41 42 -169.794 14.5548 4.348 -171.3031 179.2556 1.2936 5.0488 -172.9132 166.9022 -17.242 -4.8712 170.9846 -177.8066 0.1533 -5.9382 172.0217 -53.2666 72.0147 -170.4791 67.0683 -167.6505 -50.1443 -173.8416 -48.5603 68.9459 -179.9261 58.5576 -58.1649 62.9275 -58.5889 -175.3113 -61.8315 176.6522 59.9297 -89.7696 85.6618 31.4974 -153.0712 155.2335 -29.3352 91.7564 -83.897 -29.9079 154.4386 -153.7961 30.5504 -156.5119 82.2348 -34.9179 77.4468 -43.8065 -160.9592 -40.3472 -161.6005 81.2468 64.9577 -56.5106 -175.4816 -169.2278 69.304 -49.667 -51.4729 -172.9411 68.0878 -175.9831 -54.1786 62.4851 -54.6785 67.1261 -176.2102 61.018 -177.1774 -60.5137 -179.5233 61.4409 -60.6732 -58.6558 -177.6917 60.1943 59.3673 -59.6685 178.2174 -179.4062 58.6724 -57.185 57.9132 -64.0081 -179.8656 -57.8864 -179.8078 64.3348 -179.0303 58.9028 -57.0739 -57.1205 -179.1874 64.8359 58.7585 -63.3084 -179.2851 179.7562 -58.0701 57.6529 -58.0769 64.0968 179.8198 57.6929 179.8666 -64.4104 -179.8056 60.003 -59.6083 58.2392 -61.9522 178.4365 -57.9327 -178.1241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 244.1613999999999 AuxInfo=1/0/N:19,15,11,18,9,16,14,10,8,7,12,13,17,6,4,5,1,2,3/E:(11,12)(15,16)(17,18)/CRV:11.3,12.3,13.3,17.1,18.1,19.1/rA:43O1O1O1NNCCCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s7;s1s4s6;s2s5s6;s10;s9;s14;s3s4s5;s16;s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;s16;s16;s4;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695689 0.000000 4.588690 4.588598 0.000000 2.294198 4.034460 2.298851 0.000000 4.034440 2.293949 2.298956 2.345559 0.000000 2.424905 2.424833 4.115504 2.453438 2.453404 0.000000 3.176531 3.176314 4.663539 3.197202 3.197380 1.539191 0.000000 3.043853 4.580104 5.691495 3.875385 4.568509 2.560714 1.539877 0.000000 2.814743 2.814927 5.495168 3.711665 3.711566 1.535609 2.507751 3.015698 0.000000 4.445881 5.655856 6.586872 5.045766 5.618652 3.936104 2.568426 1.531701 4.440163 0.000000 4.550683 2.976108 5.667714 4.540300 3.833596 2.510798 1.530831 2.510193 2.954960 3.024182 0.000000 1.230748 3.681132 3.595980 1.386943 2.817010 1.525464 2.463953 2.922534 2.500115 4.317438 3.830300 0.000000 3.681108 1.230659 3.595983 2.817037 1.386842 1.525445 2.464010 3.864682 2.500137 5.031344 2.864104 2.563206 0.000000 4.981954 7.012871 7.724205 6.002038 6.942421 5.085181 3.916713 2.526846 5.366052 1.530636 4.442071 5.199938 6.351314 0.000000 3.253468 3.093659 5.667508 4.046112 3.982626 2.511246 3.857222 4.435226 1.512202 5.909426 4.306231 3.031980 2.939025 6.768486 0.000000 6.448561 8.163767 8.761263 7.255985 8.073097 6.416043 5.094122 3.887559 6.773154 2.527150 5.390872 6.588474 7.555944 1.529672 8.216913 0.000000 3.588726 3.588671 1.232044 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5.658278 6.075313 6.035166 6.761866 5.781915 5.747382 5.081320 4.157980 7.333798 8.141701 0.000000 5.039944 2.503546 2.505836 3.254201 1.016254 3.373612 4.010795 5.456995 4.521922 6.404888 4.387990 3.828755 2.053145 7.790772 4.679920 8.844245 2.053440 10.204255 11.305495 3.679399 6.037892 5.630203 5.460902 4.810054 6.628566 6.169039 3.759030 5.167192 5.041926 8.206158 7.849416 5.717345 4.146260 4.795912 8.655627 9.005885 4.074624 0.000000 6.985612 9.703011 9.734334 8.077477 9.375747 7.643176 6.555232 5.152743 7.935968 4.167220 7.165764 7.436308 8.947439 2.749334 9.236284 2.162820 9.025193 1.096342 2.145168 6.626105 5.323730 4.940830 7.215854 8.221918 4.688682 4.350897 8.202175 7.234829 6.762309 3.086292 2.508437 9.572403 10.076999 9.270787 2.515285 3.067881 8.088603 10.236628 0.000000 7.369263 9.607204 10.442295 8.666804 9.700355 7.729449 6.619656 5.198028 7.739564 4.193948 6.918778 7.807933 9.039109 2.768814 9.076620 2.162253 9.583414 1.096226 2.147365 6.918855 5.067681 5.287456 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3.629458 3.624304 1.255948 1.406370 1.405807 2.966236 3.612505 4.792023 4.362800 5.558348 4.530921 2.523281 2.520634 6.919186 4.708634 7.908362 0.000000 7.391278 9.734472 10.051244 8.418107 9.499143 7.753609 6.507333 5.152633 8.023575 3.964027 6.986748 7.738533 9.010882 2.580813 9.377193 1.545845 9.289693 0.000000 8.740415 10.983334 11.021645 9.576406 10.629909 9.073483 7.740112 6.497170 9.456722 5.157269 8.135216 9.032771 10.249937 3.959679 10.837406 2.576161 10.370502 1.543962 0.000000 3.462710 3.732127 4.009301 2.831572 2.969853 2.205679 1.111369 2.170289 3.542968 2.659374 2.164524 2.600336 2.783360 4.157229 4.793243 5.135924 3.070309 6.578378 7.678249 0.000000 3.832358 4.803429 6.762000 4.897177 5.289030 3.049006 2.185448 1.108464 2.954484 2.177670 2.664163 3.763470 4.312933 2.766994 4.434461 4.222331 5.618071 5.230696 6.643485 3.068659 0.000000 2.387867 5.052253 5.788109 3.691373 4.828363 2.700906 2.205988 1.106364 3.038431 2.167111 3.498153 2.617062 4.173603 2.805671 4.279051 4.237255 4.720880 5.275722 6.673787 2.662828 1.776635 0.000000 2.652182 3.941656 6.211230 4.134283 4.618162 2.162993 2.823554 2.654953 1.102774 4.180324 3.635047 2.742766 3.476658 4.811039 2.171783 6.339782 4.971928 7.247245 8.728011 3.760237 2.408431 2.410249 0.000000 3.951177 2.658356 6.217750 4.621071 4.142611 2.165446 2.822580 3.341406 1.104031 4.795328 2.885786 3.481593 2.750525 5.702144 2.174331 7.144841 4.977808 8.195437 9.606078 3.843456 2.966994 3.625668 1.786776 0.000000 5.226229 5.850064 6.760355 5.470001 5.745389 4.376353 2.797351 2.196215 5.026497 1.109112 2.913838 4.897288 5.250749 2.174200 6.545258 2.802653 5.907733 4.239345 5.262441 2.853129 2.569360 3.094101 4.754902 4.994493 0.000000 4.259490 6.084776 5.848718 4.454143 5.374961 4.151874 2.845281 2.182249 5.058689 1.110203 3.731739 4.087688 5.168673 2.180504 6.419529 2.809536 5.114229 4.256894 5.279636 2.482401 3.092689 2.496652 4.719771 5.398775 1.776903 0.000000 5.242079 2.634844 5.160071 4.571150 3.254107 2.950928 2.222660 3.528410 3.763517 4.148750 1.102837 4.226535 2.612713 5.567672 4.961825 6.526324 4.239166 7.934854 9.005623 2.486459 3.743248 4.385072 4.371566 3.363859 3.744746 4.441640 0.000000 4.998975 3.064471 6.336813 5.134455 4.303628 2.864063 2.207393 2.898343 2.935111 3.814217 1.103994 4.297179 3.174867 4.922799 4.297055 6.095901 5.221453 7.307400 8.537158 3.097405 2.581957 3.781870 3.311289 2.238561 3.526917 4.496963 1.781953 0.000000 5.400894 4.169199 6.217431 5.240372 4.624249 3.582805 2.175895 2.702588 4.201962 2.854355 1.104286 4.681485 3.940425 4.119072 5.670223 4.960538 5.280503 6.324146 7.361785 2.538884 2.790688 3.779448 4.380410 3.818547 2.185060 3.407511 1.780896 1.783854 0.000000 5.504281 7.238344 8.480354 6.668775 7.422103 5.390032 4.227429 2.801359 5.428814 2.179410 4.603655 5.719125 6.665442 1.110248 6.833186 2.179316 7.497585 2.801837 4.241881 4.667304 2.536399 3.153126 4.685823 5.474008 2.526841 3.095251 5.662356 4.705936 4.133056 0.000000 4.598423 7.434974 7.780959 5.870317 7.146339 5.213824 4.264058 2.791780 5.460679 2.181064 5.165123 5.047496 6.606886 1.109843 6.714821 2.180936 6.896895 2.816847 4.255232 4.456630 3.064202 2.569167 4.650131 5.847265 3.091431 2.537997 6.151515 5.474158 4.895144 1.775926 0.000000 4.091910 4.057660 6.983316 5.239410 5.246336 3.543500 4.815416 5.091158 2.183581 6.636163 5.304368 4.089710 4.080961 7.299323 1.104687 8.832809 5.812507 9.690640 11.191305 5.682896 4.784113 4.843298 2.499218 2.506353 7.112175 7.119467 5.686977 4.744756 6.257586 7.088828 7.096762 0.000000 4.026236 2.687342 5.631813 4.328283 3.807298 2.889427 4.387597 5.179458 2.203398 6.681359 4.812797 3.535100 2.786179 7.666595 1.104111 9.125559 4.535653 10.201733 11.625542 5.051167 5.146204 5.068554 3.101301 2.532066 7.049433 6.984255 4.867667 4.469830 5.890577 7.632116 7.575164 1.780408 0.000000 2.745969 3.964527 5.615180 3.791137 4.315145 2.881413 4.382342 4.758198 2.201911 6.246515 5.294634 2.796666 3.502979 7.020751 1.104739 8.501220 4.519922 9.448192 10.902233 4.980304 4.841251 4.273972 2.530882 3.102889 6.875510 6.463714 5.610994 5.093748 6.267232 7.081819 6.684563 1.780116 1.799153 0.000000 6.337880 8.590942 8.222969 6.866737 7.958903 6.628906 5.310179 4.253866 7.291084 2.819384 5.942930 6.477577 7.733437 2.181765 8.660552 1.110194 7.611842 2.179977 2.804269 5.057953 4.765048 4.417862 6.711206 7.570194 3.141364 2.591349 6.730145 6.555963 5.312250 3.096240 2.532818 9.204867 9.355657 8.665055 0.000000 7.015475 8.405592 8.869262 7.546541 8.189510 6.755585 5.265572 4.250010 7.258581 2.804412 5.444912 7.002187 7.767704 2.181317 8.744893 1.110414 8.142825 2.179371 2.800402 5.226372 4.437451 4.774497 6.730475 7.276520 2.567950 3.122895 6.266977 5.915775 4.600697 2.540592 3.097010 9.193300 9.391919 8.968051 1.776262 0.000000 2.506348 5.079441 2.538863 1.025262 3.275382 3.430327 4.046842 4.609232 4.600673 5.298555 5.418353 2.088230 3.848859 6.348103 4.893105 7.332242 2.068858 8.533865 9.638940 3.551760 5.530638 4.095312 4.796654 5.513183 5.989293 4.723125 5.517585 6.061325 6.049179 7.048157 6.014993 5.910023 5.117455 4.321116 6.932470 7.832726 0.000000 5.091133 2.509666 2.540393 3.274720 1.025319 3.429665 4.048544 5.546889 4.600914 6.391929 4.266354 3.853893 2.089446 7.871769 4.890080 8.881408 2.068279 10.328994 11.408291 3.751251 6.130842 5.801980 5.510205 4.805301 6.431656 6.177185 3.546558 4.811447 5.110376 8.261488 8.072612 5.914091 4.329227 5.097629 8.739850 8.895361 4.102070 0.000000 7.071474 9.929393 10.039341 8.282693 9.602304 7.781179 6.700448 5.268989 8.000560 4.255319 7.386620 7.583342 9.130211 2.808427 9.249132 2.178579 9.280997 1.109170 2.181966 6.777620 5.394901 5.157332 7.143808 8.299649 4.777677 4.455881 8.359477 7.692159 6.858092 3.121827 2.588326 9.541477 10.137434 9.205300 2.532918 3.093460 8.296999 10.490159 0.000000 7.679790 9.765582 10.571983 8.850477 9.790700 7.885045 6.661459 5.261720 7.966078 4.242343 6.989108 8.031621 9.155309 2.804444 9.323009 2.178045 9.717667 1.109300 2.181704 6.901043 5.103402 5.461252 7.156748 8.028077 4.419736 4.782034 7.988502 7.150931 6.320565 2.567426 3.138094 9.524981 10.165982 9.485793 3.093478 2.533627 9.058796 10.616716 1.774568 0.000000 9.491893 11.900639 12.011508 10.481289 11.606989 9.945081 8.668040 7.349372 10.223073 6.096818 9.076181 9.878998 11.178393 4.778811 11.564641 3.539483 11.338408 2.204155 1.105536 8.666498 7.411834 7.456754 9.427079 10.376268 6.249340 6.271133 9.984932 9.405591 8.322843 4.927097 4.945441 11.847240 12.402405 11.611040 3.821065 3.816357 10.514947 12.411084 2.530833 2.528537 0.000000 8.730676 11.159552 10.733710 9.410804 10.576145 9.196854 7.881370 6.721530 9.728128 5.323267 8.392699 9.012982 10.338220 4.285549 11.082328 2.844978 10.190311 2.198320 1.106472 7.671496 7.038360 6.827787 9.037323 9.965226 5.494170 5.211652 9.199234 8.912783 7.646738 4.809752 4.478116 11.522295 11.846254 11.066888 2.620419 3.164895 9.378694 11.344174 2.547364 3.108292 1.787003 0.000000 9.231023 11.009646 11.232587 9.913968 10.744721 9.282368 7.844602 6.712949 9.697150 5.309477 8.039136 9.392727 10.357030 4.280590 11.142186 2.841545 10.588253 2.198042 1.106505 7.777588 6.813693 7.059215 9.045585 9.736233 5.180005 5.491132 8.857338 8.443871 7.161574 4.465958 4.817321 11.506674 11.868271 11.300586 3.165169 2.612312 10.059877 11.457995 3.108311 2.548713 1.787229 1.785815 0.000000 0.5996536 0.1527982 0.1450037 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= 228 229 229 229 229 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 11355 LenP2D= 35861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.32D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -881.336567421720 -881.035800504734 0.300766916986 -881.753532543356 -0.717732038621 -881.934721777429 -0.181189234073 -881.955819617420 -0.021097839990 -881.966928429680 -0.011108812261 -881.967405951281 -0.000477521601 -881.967440292216 -0.000034340935 -881.967856219759 -0.000415927543 -881.967855174022 0.000001045737 -881.967856901405 -0.000001727383 -881.967857028015 -0.000000126610 -881.967857081438 -0.000000053424 -881.967857082391 -0.000000000953 -881.967857082423 -0.000000000031 -881.967857082478 -0.000000000055 -881.967857082 16 8.789111732636e+02 -5.110267242636e+03 1.822307236604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.64723151e-01 -1.01316064e-01 2.29506016e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 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 1 1 1 1 1 -0.014223457 0.003058097 -0.035192429 0.018161747 -0.025678367 0.021739905 0.015458137 0.032340533 0.007980160 -0.003212243 0.006748452 -0.006483994 0.005029380 -0.000831230 0.008258629 0.003941325 -0.012255599 -0.011938779 -0.018589239 -0.005135749 0.013688211 -0.004504499 0.005294947 0.004202052 0.007516973 -0.007373882 -0.006684286 0.001491069 -0.003312674 -0.004538830 -0.010911251 0.001622242 0.018038265 0.012038789 -0.013406014 0.026644626 -0.016992798 0.014286925 -0.024099286 0.001750799 0.003346819 0.008800346 0.011435130 -0.008396091 -0.011789730 0.001040360 -0.001669470 -0.010468973 -0.005504906 -0.012066385 -0.003054386 -0.001018148 0.000913600 0.005347374 -0.006552753 0.000413984 -0.002368618 0.000609843 0.007838921 0.002477298 0.002161010 -0.005837392 -0.003528929 0.001876403 0.003285850 -0.007225864 -0.005415624 0.006158075 -0.000432248 -0.002502956 0.001679369 0.008158673 -0.000614541 -0.004306296 0.006440161 -0.000173317 0.007054857 0.004902140 0.008564489 -0.002598785 -0.000339459 0.000879506 -0.004607436 -0.003615864 -0.006968602 0.002626313 0.001392898 -0.000503012 -0.006493171 -0.004293373 0.000714298 0.004780673 -0.006374184 0.001060972 -0.005203511 -0.004150539 0.004276548 -0.000371660 0.005410139 0.000708787 0.004871483 -0.005827003 0.000551299 0.006598732 0.004320125 -0.001429887 -0.004993920 0.006150463 0.000875961 0.007745313 -0.003263314 0.005649439 0.003273867 0.005307163 0.002697611 0.004212085 -0.006250092 0.000559368 -0.006501210 -0.004635039 -0.007725562 0.000978583 -0.002353482 -0.000131888 0.006232343 0.003982847 -0.002074560 -0.004323221 0.005667225 0.035192429 0.008990205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.987120797969 -881.987143382721 -0.000022584752 -881.987143388630 -0.000000005909 -881.987143400552 -0.000000011922 -881.987143409685 -0.000000009133 -881.987143411166 -0.000000001482 -881.987143411220 -0.000000000054 -881.987143411200 0.000000000020 -881.987143411 8 8.776243595563e+02 -5.055491370339e+03 1.795713677984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.777541 -18.777416 -18.776084 -14.073974 -14.073633 -10.073687 -10.042700 -10.041831 -9.959589 -9.938333 -9.906555 -9.899132 -9.897247 -9.895652 -9.891520 -9.889689 -9.888973 -9.885127 -9.880492 -1.015364 -0.988482 -0.986390 -0.900970 -0.863207 -0.778850 -0.732640 -0.710616 -0.682681 -0.668034 -0.635639 -0.633608 -0.613067 -0.591506 -0.576873 -0.546764 -0.528915 -0.522687 -0.515257 -0.506842 -0.467075 -0.456351 -0.431635 -0.424497 -0.412643 -0.409439 -0.405467 -0.398707 -0.394658 -0.388968 -0.378448 -0.373853 -0.367412 -0.359085 -0.352758 -0.346731 -0.344123 -0.334092 -0.330486 -0.320507 -0.313342 -0.305446 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2.212619 2.484938 2.135249 1.865917 1.975182 1.856993 2.075237 1.972119 1.959995 2.324375 2.059690 2.129113 2.351992 2.461137 2.263743 2.360289 2.732900 2.625030 2.560515 2.606055 2.699126 2.684320 2.820549 2.833308 2.670493 2.843187 2.630547 2.586281 3.030151 2.789407 2.958985 3.004935 3.024281 3.097217 2.844633 2.787094 2.983585 2.852993 2.989284 2.778477 2.914047 2.620596 2.582858 2.727712 2.676654 2.629677 2.655660 2.748481 2.671130 2.731942 2.722124 2.763412 2.636734 2.700438 2.651177 2.773707 2.736460 2.786299 2.830924 2.772869 3.044413 2.949237 2.897570 3.734029 3.423702 3.154446 5.101213 5.225600 5.289433 57.398615 57.406197 57.400303 57.414706 57.412440 57.411872 57.406915 57.398767 57.392459 57.392789 57.378850 57.380610 57.386141 57.383713 80.073783 80.075951 105.846411 105.840539 105.839969 8.776243595563D+02 PT10391.700S 2017-05-12T20:56:35.000+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 41 42 43 O O O 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 H H H H H -0.190844 -0.190553 -0.209337 -0.360261 -0.360369 0.117776 -0.095967 -0.434756 -0.465235 -0.420900 -0.807850 0.136674 0.136479 -0.392498 -0.757272 -0.366188 0.129387 -0.371437 -0.703485 0.249144 0.221741 0.237394 0.244435 0.243859 0.218000 0.199673 0.267789 0.226776 0.234949 0.201207 0.199377 0.221484 0.246851 0.231160 0.194309 0.196491 0.362728 0.362140 0.202275 0.202545 0.218669 0.211801 0.211840 0.00000 -10.07369 -10.04270 -10.04183 -9.95959 -9.93833 -9.90655 -9.89913 -9.89725 -9.89565 -9.89152 -9.88969 -9.88897 -9.88513 -9.88049 -1.01536 -0.98848 -0.98639 -0.90097 -0.86321 -0.77885 -0.73264 -0.71062 -0.68268 -0.66803 -0.63564 -0.63361 -0.61307 -0.59151 -0.57687 -0.54676 -0.52892 -0.52269 -0.51526 -0.50684 -0.46708 -0.45635 -0.43163 -0.42450 -0.41264 -0.40944 -0.40547 -0.39871 -0.39466 -0.38897 -0.37845 -0.37385 -0.36741 -0.35909 -0.35276 -0.34673 -0.34412 -0.33409 -0.33049 -0.32051 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6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13253 0.85912 0.97495 0.86836 1.03087 1.30690 1.03485 0.34236 0.43748 0.22899 1.13253 0.85912 0.97496 0.86966 1.12951 1.13359 1.10985 0.35430 0.28865 0.35482 1.13254 0.85916 0.97806 0.85021 1.09571 1.08876 1.18964 0.36703 0.26522 0.39553 1.15918 0.83104 0.83028 0.72864 1.09626 1.00228 1.02595 0.34054 0.16422 0.20042 1.15918 0.83103 0.83039 0.72953 1.09419 0.96948 1.06018 0.36525 0.01953 0.31361 1.17435 0.81380 0.72297 0.59480 0.85129 0.88100 0.86061 0.01390 0.01804 -0.03082 1.17442 0.81395 0.72244 0.62040 0.81368 0.90909 0.85179 0.01401 0.12610 0.01470 1.17428 0.81414 0.71979 0.66137 0.84649 0.91477 0.90226 0.04690 0.18239 0.16759 1.17426 0.81420 0.72182 0.66541 0.90909 0.86216 0.89823 0.12052 0.12651 0.12591 1.17430 0.81417 0.72206 0.63288 0.85942 0.90160 0.89089 0.06512 0.18275 0.16555 1.17422 0.81426 0.72219 0.72203 0.93132 0.89820 0.88487 0.22348 0.19269 0.18515 1.17457 0.81390 0.79003 0.28675 0.74606 0.86935 0.85023 0.13629 0.11952 0.05673 1.17457 0.81388 0.78809 0.30479 0.82627 0.82844 0.81249 0.14223 0.00337 0.16701 1.17431 0.81422 0.72358 0.62080 0.85866 0.90398 0.89007 0.04872 0.17801 0.15825 1.17422 0.81433 0.72078 0.71233 0.88165 0.92601 0.90602 0.17073 0.23024 0.19659 1.17432 0.81423 0.72470 0.61334 0.85999 0.90183 0.88811 0.04514 0.17984 0.15523 1.17446 0.81443 0.79542 0.13447 0.80641 0.86814 0.82894 0.15429 0.10009 0.18286 1.17431 0.81428 0.72437 0.60791 0.85403 0.90419 0.89103 0.05336 0.17396 0.16009 1.17426 0.81436 0.72490 0.68459 0.88637 0.90623 0.90645 0.17338 0.21346 0.21209 0.51638 0.26392 0.51370 0.27978 0.51210 0.23611 0.51372 0.24277 0.51192 0.26728 0.51525 0.28990 0.51349 0.29005 0.51240 0.24654 0.51020 0.26298 0.51082 0.26398 0.51342 0.29585 0.51328 0.29016 0.51037 0.26937 0.51063 0.25101 0.51043 0.25544 0.51351 0.29592 0.51354 0.29894 0.48060 0.15598 0.48076 0.15685 0.51407 0.28862 0.51415 0.29042 0.51130 0.27198 0.51090 0.27863 0.51093 0.27947 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O 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 H H H H H -0.216402 -0.206998 -0.221856 -0.378802 -0.372372 0.100038 -0.060582 -0.429967 -0.418110 -0.408757 -0.748410 0.156556 0.138876 -0.370593 -0.732908 -0.356724 0.140477 -0.357534 -0.696112 0.219695 0.206519 0.251789 0.243508 0.220799 0.194855 0.196460 0.241062 0.226817 0.225196 0.190733 0.196566 0.220261 0.238359 0.234135 0.190571 0.187518 0.363423 0.362384 0.197312 0.195432 0.216713 0.210465 0.209605 0.00000 -8.00762682e-01 -2.49784817e-01 2.13198647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0353 -0.6349 0.5419 2.1998 -121.8870 -124.8415 -121.6086 -0.6480 -3.7411 -0.7347 0.8920 -2.0625 1.1704 -0.6480 -3.7411 -0.7347 52.7856 -3.0229 10.7269 -22.9864 -3.7146 -19.2345 24.6663 4.7427 -37.2071 0.5180 -8361.9253 -1482.7422 -1042.6670 123.2965 0.8724 15.0107 -107.8144 14.2399 -39.7728 -1794.5155 -1515.9107 -416.1249 -35.8348 -102.2353 51.7653 0 -881.9871434 8.643E-9 8.805E-6 0.6632088,-1.5333882,0.8701794,-0.4817361,-2.7814389,-0.5461993 C01 [X(C14H24N2O3)] -0.8007627 -0.2497848 0.2131986 @ 0.000006350 -0.000008396 -0.000020093 -0.000002442 -0.000005455 0.000010764 0.000022295 0.000007695 -0.000016373 0.000011204 -0.000004680 -0.000012716 0.000004956 -0.000012258 -0.000004920 0.000008268 -0.000003951 0.000025464 0.000010954 -0.000005871 0.000002022 -0.000005443 0.000007165 -0.000005210 -0.000010418 -0.000015072 0.000004989 -0.000006231 -0.000002231 0.000000002 -0.000006996 0.000000569 0.000013057 -0.000022730 -0.000000248 0.000013921 0.000016796 0.000006155 -0.000040006 0.000005683 0.000006317 -0.000002438 0.000008654 -0.000014841 -0.000001555 0.000000387 0.000008402 0.000000284 -0.000030843 -0.000003690 0.000014423 0.000000817 0.000005783 -0.000005753 -0.000002736 0.000013026 0.000003297 0.000002705 0.000011500 -0.000004264 -0.000001529 -0.000006512 0.000001748 0.000002674 -0.000011260 -0.000006106 -0.000009470 -0.000002377 0.000001906 -0.000000878 0.000000178 0.000004467 -0.000003284 0.000004371 0.000004860 0.000001736 0.000004955 -0.000001380 -0.000001799 0.000001655 -0.000001867 -0.000001995 0.000005022 0.000005139 -0.000002364 0.000012494 0.000001225 -0.000002781 0.000000119 0.000006263 0.000000825 -0.000003857 -0.000001655 -0.000003442 -0.000011542 0.000010382 0.000004481 -0.000005509 0.000007651 -0.000007380 -0.000009245 0.000002656 0.000000974 0.000006532 -0.000002010 0.000001002 0.000005212 0.000001949 0.000003582 -0.000002371 -0.000011966 0.000004633 0.000002854 -0.000002935 0.000002924 -0.000001791 -0.000000518 -0.000002056 0.000001839 0.000006062 -0.000001885 0.000005422 0.000000248 0.000001743 0.000007029 -0.000003133 0.000003057 0.000006860 0.000002120 244.1613999999999 AuxInfo=1/0/N:19,15,11,18,9,16,14,10,8,7,12,13,17,6,4,5,1,2,3/E:(11,12)(15,16)(17,18)/CRV:11.3,12.3,13.3,17.1,18.1,19.1/rA:43O1O1O1NNCCCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s7;s1s4s6;s2s5s6;s10;s9;s14;s3s4s5;s16;s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;s16;s16;s4;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000048796 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:19,15,11,18,9,16,14,10,8,7,12,13,17,6,4,5,1,2,3/E:(11,12)(15,16)(17,18)/CRV:11.3,12.3,13.3,17.1,18.1,19.1/rA:43O1O1O1NNCCCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s7;s1s4s6;s2s5s6;s10;s9;s14;s3s4s5;s16;s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;s16;s16;s4;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25318.inp" -scrdir="/scratch/" chk=000048796-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 000048796 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 16 16 16 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000569 0.000083 0.084507 0.026311 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.257177e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1500.1662176883 238 552 238 73 73 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:19,15,11,18,9,16,14,10,8,7,12,13,17,6,4,5,1,2,3/E:(11,12)(15,16)(17,18)/CRV:11.3,12.3,13.3,17.1,18.1,19.1/rA:43O1O1O1NNCCCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s7;s1s4s6;s2s5s6;s10;s9;s14;s3s4s5;s16;s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;s16;s16;s4;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.771179 0.000000 4.643853 4.641507 0.000000 2.309007 4.067029 2.340073 0.000000 4.078010 2.310110 2.340619 2.358516 0.000000 2.473647 2.471649 4.217197 2.505327 2.504532 0.000000 3.264203 3.296365 4.721375 3.233407 3.230319 1.622687 0.000000 3.228189 4.664035 5.869781 4.035982 4.661456 2.632265 1.555475 0.000000 2.898823 2.883403 5.615476 3.785731 3.787429 1.551689 2.633079 3.069053 0.000000 4.356084 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4.998974 3.064471 6.336813 5.134455 4.303628 2.864063 2.207392 2.898344 2.935111 3.814217 1.103993 4.297179 3.174866 4.922799 4.297055 6.095901 5.221452 7.307400 8.537158 3.097404 2.581956 3.781870 3.311289 2.238561 3.526916 4.496963 1.781952 0.000000 5.400894 4.169199 6.217431 5.240372 4.624249 3.582805 2.175894 2.702588 4.201962 2.854354 1.104286 4.681484 3.940426 4.119071 5.670224 4.960537 5.280503 6.324145 7.361784 2.538883 2.790688 3.779448 4.380409 3.818547 2.185060 3.407511 1.780896 1.783854 0.000000 5.504281 7.238344 8.480354 6.668775 7.422103 5.390032 4.227429 2.801359 5.428814 2.179410 4.603654 5.719125 6.665442 1.110247 6.833186 2.179315 7.497584 2.801836 4.241881 4.667304 2.536399 3.153126 4.685823 5.474009 2.526840 3.095250 5.662356 4.705936 4.133055 0.000000 4.598423 7.434974 7.780959 5.870318 7.146340 5.213824 4.264059 2.791780 5.460679 2.181065 5.165122 5.047496 6.606886 1.109843 6.714821 2.180936 6.896895 2.816847 4.255232 4.456630 3.064202 2.569167 4.650131 5.847265 3.091431 2.537997 6.151515 5.474158 4.895143 1.775926 0.000000 4.091910 4.057661 6.983316 5.239411 5.246337 3.543500 4.815416 5.091158 2.183581 6.636163 5.304368 4.089711 4.080961 7.299322 1.104688 8.832809 5.812507 9.690639 11.191304 5.682897 4.784113 4.843298 2.499217 2.506352 7.112175 7.119466 5.686977 4.744755 6.257586 7.088827 7.096762 0.000000 4.026236 2.687342 5.631813 4.328283 3.807298 2.889427 4.387597 5.179458 2.203397 6.681359 4.812796 3.535100 2.786179 7.666595 1.104111 9.125559 4.535653 10.201732 11.625541 5.051167 5.146203 5.068554 3.101300 2.532065 7.049433 6.984255 4.867667 4.469829 5.890577 7.632116 7.575163 1.780409 0.000000 2.745969 3.964527 5.615180 3.791137 4.315146 2.881412 4.382343 4.758198 2.201911 6.246515 5.294634 2.796667 3.502979 7.020751 1.104738 8.501220 4.519922 9.448192 10.902233 4.980304 4.841251 4.273972 2.530882 3.102888 6.875510 6.463714 5.610994 5.093748 6.267232 7.081819 6.684564 1.780116 1.799153 0.000000 6.337880 8.590942 8.222968 6.866737 7.958903 6.628905 5.310178 4.253865 7.291084 2.819384 5.942929 6.477577 7.733437 2.181764 8.660552 1.110194 7.611842 2.179977 2.804269 5.057953 4.765047 4.417861 6.711206 7.570193 3.141363 2.591348 6.730145 6.555963 5.312249 3.096240 2.532818 9.204866 9.355657 8.665055 0.000000 7.015476 8.405593 8.869262 7.546541 8.189511 6.755585 5.265572 4.250010 7.258582 2.804412 5.444912 7.002188 7.767705 2.181318 8.744894 1.110415 8.142826 2.179371 2.800401 5.226373 4.437452 4.774498 6.730476 7.276521 2.567950 3.122895 6.266977 5.915776 4.600697 2.540593 3.097011 9.193300 9.391919 8.968051 1.776261 0.000000 2.506348 5.079441 2.538862 1.025262 3.275382 3.430327 4.046842 4.609233 4.600674 5.298555 5.418353 2.088230 3.848859 6.348103 4.893105 7.332241 2.068858 8.533865 9.638939 3.551760 5.530638 4.095312 4.796655 5.513183 5.989293 4.723125 5.517585 6.061325 6.049179 7.048157 6.014994 5.910024 5.117455 4.321116 6.932470 7.832727 0.000000 5.091132 2.509666 2.540393 3.274719 1.025319 3.429665 4.048544 5.546889 4.600914 6.391929 4.266354 3.853893 2.089446 7.871769 4.890080 8.881408 2.068279 10.328994 11.408290 3.751251 6.130842 5.801980 5.510205 4.805301 6.431656 6.177185 3.546558 4.811446 5.110376 8.261488 8.072611 5.914091 4.329228 5.097629 8.739849 8.895361 4.102069 0.000000 7.071474 9.929392 10.039340 8.282693 9.602303 7.781179 6.700447 5.268988 8.000560 4.255319 7.386619 7.583342 9.130211 2.808427 9.249132 2.178578 9.280997 1.109170 2.181966 6.777619 5.394901 5.157332 7.143808 8.299649 4.777677 4.455880 8.359477 7.692158 6.858091 3.121827 2.588325 9.541476 10.137433 9.205300 2.532917 3.093460 8.296999 10.490159 0.000000 7.679789 9.765582 10.571982 8.850477 9.790700 7.885044 6.661458 5.261719 7.966078 4.242342 6.989107 8.031621 9.155309 2.804444 9.323009 2.178045 9.717667 1.109300 2.181703 6.901042 5.103402 5.461251 7.156748 8.028077 4.419735 4.782033 7.988502 7.150930 6.320564 2.567425 3.138094 9.524981 10.165982 9.485793 3.093478 2.533627 9.058796 10.616715 1.774568 0.000000 9.491893 11.900640 12.011508 10.481289 11.606990 9.945081 8.668040 7.349372 10.223073 6.096819 9.076181 9.878998 11.178394 4.778812 11.564642 3.539484 11.338408 2.204156 1.105537 8.666498 7.411835 7.456754 9.427080 10.376269 6.249340 6.271133 9.984933 9.405592 8.322843 4.927098 4.945441 11.847240 12.402406 11.611041 3.821066 3.816357 10.514947 12.411084 2.530833 2.528538 0.000000 8.730676 11.159552 10.733710 9.410804 10.576145 9.196853 7.881370 6.721530 9.728128 5.323267 8.392699 9.012982 10.338221 4.285549 11.082329 2.844978 10.190311 2.198320 1.106472 7.671496 7.038360 6.827787 9.037324 9.965226 5.494170 5.211651 9.199234 8.912783 7.646738 4.809752 4.478116 11.522295 11.846253 11.066888 2.620419 3.164895 9.378694 11.344174 2.547364 3.108292 1.787003 0.000000 9.231023 11.009647 11.232588 9.913969 10.744722 9.282368 7.844602 6.712949 9.697150 5.309477 8.039137 9.392727 10.357030 4.280590 11.142186 2.841546 10.588253 2.198042 1.106505 7.777588 6.813693 7.059215 9.045585 9.736234 5.180006 5.491132 8.857338 8.443871 7.161574 4.465958 4.817321 11.506674 11.868271 11.300587 3.165169 2.612312 10.059878 11.457994 3.108311 2.548713 1.787229 1.785815 0.000000 C14H24N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:19,15,11,18,9,16,14,10,8,7,12,13,17,6,4,5,1,2,3/E:(11,12)(15,16)(17,18)/CRV:11.3,12.3,13.3,17.1,18.1,19.1/rA:43O1O1O1NNCCCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s7;s1s4s6;s2s5s6;s10;s9;s14;s3s4s5;s16;s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;s16;s16;s4;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5996537 0.1527982 0.1450037 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= 13203 NPrTT= 66174 LenC2= 11355 LenP2D= 35861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.32D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 227 227 227 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -881.373521378201 -880.946974758936 0.426546619266 -881.741466071009 -0.794491312073 -881.960785268428 -0.219319197419 -881.976884230117 -0.016098961689 -881.986526396139 -0.009642166022 -881.986799101081 -0.000272704942 -881.986831584837 -0.000032483757 -881.986838042485 -0.000006457648 -881.987122868402 -0.000284825917 -881.987122966309 -0.000000097907 -881.987123109477 -0.000000143168 -881.987123324217 -0.000000214740 -881.987123363366 -0.000000039148 -881.987123363924 -0.000000000558 -881.987123364061 -0.000000000137 -881.987123364150 -0.000000000089 -881.987123364106 0.000000000044 -881.987123364 18 8.776244913234e+02 -5.055491634491e+03 1.795713802115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477125. IVT= 191824 IEndB= 191824 NGot= 939524096 MDV= 534872812 LenX= 534872812 LenY= 534815727 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= 28441 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297879. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.60D+02 9.34D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.31D+02 2.51D+00. 129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 3.99D-01 6.93D-02. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 2.61D-04 1.79D-03. 63 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.21D-08 1.61D-05. 5 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.00D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 6.20D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 586 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.255 -7.736 174.260 9.852 0.856 153.019 269.942 -24.425 338.069 40.626 7.577 287.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3589.300S 2017-05-12T21:11:44.000+02:00 -18.77754 -18.77741 -18.77609 -14.07397 -14.07362 -10.07368 -10.04269 -10.04183 -9.95959 -9.93834 -9.90656 -9.89913 -9.89725 -9.89564 -9.89152 -9.88969 -9.88897 -9.88513 -9.88049 -1.01536 -0.98848 -0.98639 -0.90097 -0.86320 -0.77885 -0.73264 -0.71062 -0.68268 -0.66803 -0.63564 -0.63361 -0.61306 -0.59151 -0.57687 -0.54677 -0.52891 -0.52269 -0.51526 -0.50684 -0.46707 -0.45635 -0.43163 -0.42449 -0.41264 -0.40943 -0.40546 -0.39871 -0.39466 -0.38897 -0.37845 -0.37385 -0.36741 -0.35908 -0.35276 -0.34673 -0.34413 -0.33409 -0.33049 -0.32051 -0.31335 -0.30545 -0.30438 -0.29912 -0.29030 -0.28549 -0.28307 -0.27587 -0.27175 -0.27010 -0.26787 -0.26544 -0.24772 -0.22692 -0.10126 -0.06303 -0.01286 0.03910 0.06281 0.06588 0.07794 0.08268 0.08760 0.08959 0.09640 0.10476 0.11098 0.11935 0.12014 0.12445 0.13158 0.13916 0.14278 0.14431 0.14524 0.14844 0.15580 0.15652 0.16097 0.16573 0.16802 0.17259 0.17798 0.18210 0.18618 0.19190 0.19409 0.19779 0.20425 0.20603 0.21954 0.22282 0.23072 0.23457 0.23752 0.24370 0.24894 0.25315 0.26460 0.27304 0.27875 0.28126 0.28540 0.28713 0.29009 0.29839 0.30532 0.30986 0.31980 0.32811 0.33319 0.33976 0.34517 0.35150 0.35813 0.36628 0.38487 0.38719 0.40232 0.41490 0.41866 0.42144 0.42657 0.43595 0.44922 0.45076 0.46762 0.47706 0.48590 0.49238 0.49416 0.49655 0.50829 0.51802 0.52928 0.54677 0.55080 0.55690 0.56711 0.56982 0.57501 0.60208 0.63945 0.65736 0.67921 0.69239 0.70128 0.73445 0.75838 0.77928 0.79203 0.80581 0.82004 0.83102 0.83822 0.84669 0.85410 0.87649 0.87882 0.90833 0.91550 0.92145 0.94415 0.95522 0.97444 0.98067 0.99089 0.99337 1.00371 1.02041 1.03254 1.05163 1.07399 1.08280 1.08837 1.10506 1.10784 1.12310 1.13645 1.14879 1.15457 1.16830 1.17289 1.18457 1.20268 1.21195 1.22739 1.23602 1.25236 1.28398 1.30742 1.33503 1.39861 1.41642 1.42953 1.49492 1.55237 1.61419 1.73638 1.77223 22.32038 22.40472 22.47693 22.51548 22.56684 22.57969 22.60230 22.63217 22.65090 22.65907 22.67012 22.67865 22.68985 22.69905 31.43960 31.46861 41.50314 41.54808 41.56534 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O 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 H H H H H -0.216496 -0.207073 -0.221864 -0.378869 -0.372391 0.100029 -0.060688 -0.429828 -0.418436 -0.408854 -0.748368 0.156972 0.138988 -0.370582 -0.732800 -0.356652 0.140458 -0.357551 -0.696050 0.219735 0.206507 0.251758 0.243602 0.220853 0.194867 0.196448 0.241032 0.226769 0.225186 0.190713 0.196557 0.220256 0.238361 0.234127 0.190539 0.187489 0.363419 0.362354 0.197308 0.195428 0.216707 0.210451 0.209588 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 O O O N N C C C C C C C C C C C C C C -0.216496 -0.207073 -0.221864 -0.015449 -0.010037 0.100029 0.159047 0.028437 0.046019 -0.017538 -0.055381 0.156972 0.138988 0.016688 -0.040055 0.021376 0.140458 0.035185 -0.059304 0.00000 7.90854203e-01 -2.13344937e-01 -2.79434494e-01 1.96254876e+02 -7.73555539e+00 1.74259945e+02 9.85213542e+00 8.56238706e-01 1.53018945e+02 -14.7409 -6.5139 0.0001 0.0006 0.0009 5.0949 15.0048 20.7415 33.2925 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6799 20.5178 33.2861 57.6441 72.8723 86.6801 106.2778 118.1554 131.1509 134.8505 148.6101 155.5221 163.7323 183.1336 200.0611 212.8302 223.5687 227.8405 241.0083 303.6244 308.1202 343.5301 363.1594 366.7355 401.6004 411.0837 444.1005 481.1040 490.4629 540.5502 605.5807 625.6371 650.8901 672.8666 695.9118 715.9967 719.8929 735.2184 747.6741 768.2675 778.0604 784.3302 863.7386 881.7799 891.3093 919.5921 933.0559 957.0451 959.3548 992.4738 998.5286 1024.0919 1028.5481 1037.0578 1070.1717 1079.2022 1089.3264 1103.5862 1121.4914 1139.1038 1147.2439 1170.6690 1193.2359 1200.0249 1228.4715 1249.7047 1275.1954 1282.2727 1287.9617 1295.4786 1298.4767 1300.9161 1316.4912 1323.6402 1338.0824 1340.5034 1353.8063 1355.0307 1363.1024 1373.2682 1373.5681 1389.3410 1396.9441 1402.7286 1453.7125 1461.4201 1462.3168 1467.8086 1470.8363 1476.7491 1478.0606 1482.0646 1485.8338 1486.4955 1489.4773 1490.0130 1613.6136 1649.6483 1675.0968 2951.7193 2954.4765 2960.3071 2961.6524 2968.6650 2972.1136 2981.4218 2987.3006 2989.2255 2995.0801 2999.2759 3016.5302 3025.2977 3033.9727 3050.2369 3068.4868 3071.2960 3076.1131 3082.6887 3085.9734 3095.8106 3100.9832 3519.8705 3522.2075 1.5980 4.4511 4.6330 4.9581 3.3502 2.4980 1.8439 2.2233 3.2376 2.4911 5.2187 4.9731 4.7595 2.5353 2.4645 1.4258 1.6102 1.1245 3.8195 1.9440 3.0539 4.0845 6.6587 8.7031 2.8036 3.0133 4.1295 3.6849 5.9799 4.1779 5.9524 3.9043 2.3038 2.3400 5.5658 4.2584 1.0664 1.1129 1.8390 1.4207 1.7187 1.2048 1.5291 2.0674 2.2833 2.5597 2.0189 2.1232 1.2578 3.3678 2.9702 1.3631 2.8300 2.0246 2.6565 2.2215 2.6872 2.0397 2.3368 2.9232 2.8187 2.0986 3.9961 1.5790 1.3212 1.3156 1.3284 1.0411 1.2607 1.2057 1.5338 1.7072 1.3498 1.3402 1.4017 1.3813 1.6512 1.4403 7.3987 2.1131 1.4938 1.2163 1.2044 1.1993 1.0800 1.0700 1.0712 1.0653 1.0657 1.0426 1.0714 1.0502 1.0697 1.0606 1.0517 1.0805 6.8659 8.3729 5.6444 1.0587 1.0595 1.0780 1.0620 1.0588 1.0365 1.0624 1.0966 1.0358 1.0382 1.0974 1.1025 1.0606 1.1037 1.1029 1.1007 1.0993 1.1004 1.0983 1.0989 1.0998 1.1028 1.0761 1.0779 0.0000 0.0011 0.0030 0.0097 0.0105 0.0111 0.0123 0.0183 0.0328 0.0267 0.0679 0.0709 0.0752 0.0501 0.0581 0.0381 0.0474 0.0344 0.1307 0.1056 0.1708 0.2840 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