Gaussian 09 GINC-KIMIK2023 CBGUSER 000050703 EM64L-G09RevD.01 16-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 252.18339999999984 0 1 AuxInfo=1/0/N:13,9,10,12,11,8,16,17,18,19,6,7,15,20,14,5,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:46OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s6;s5;s5;s8;s11;s12;s1s2;s14;s15;s15;s16;s17;s4s18s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21342.inp" -scrdir="/scratch/" chk=000050703.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 000050703 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 R45 R46 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 7 14 14 5 6 21 20 45 46 7 9 10 8 22 23 24 25 11 26 27 28 29 30 31 32 33 12 34 35 13 36 37 38 39 40 15 16 17 18 41 19 42 20 43 20 44 1.4227 1.3612 1.2212 1.456 1.4582 1.0202 1.4105 1.0114 1.0113 1.5394 1.5357 1.5349 1.5278 1.0939 1.0929 1.0957 1.0998 1.5302 1.0976 1.0975 1.0965 1.0973 1.095 1.096 1.0962 1.0965 1.5285 1.0969 1.097 1.5204 1.0962 1.0963 1.0945 1.0946 1.0947 1.4848 1.3798 1.3801 1.395 1.0859 1.3949 1.0859 1.3949 1.0869 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 7 5 5 6 20 20 45 3 3 3 7 7 9 3 3 3 8 8 22 1 1 1 5 5 24 6 6 6 11 11 26 5 5 5 28 28 29 5 5 5 31 31 32 8 8 8 12 12 34 11 11 11 13 13 36 12 12 12 38 38 39 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 4 4 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 6 21 21 45 46 46 7 9 10 9 10 10 8 22 23 22 23 23 5 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 38 39 40 39 40 40 2 15 15 16 17 17 18 41 41 19 42 42 20 43 43 20 44 44 18 19 19 116.0153 110.9007 110.1205 109.4662 120.0364 120.0313 119.9312 107.913 109.1107 108.1357 110.8407 111.2831 109.4816 110.3197 112.2533 112.8005 106.6312 105.8068 108.649 111.9411 110.872 107.1091 113.8876 107.4195 105.0837 111.1894 109.9295 109.7149 109.2999 109.5112 107.1049 111.7604 110.0937 113.3535 106.8765 108.6 105.7905 110.9588 111.8812 111.2902 107.4246 107.574 107.5013 111.3414 109.5559 109.7037 109.582 109.4366 107.1259 111.4867 109.8685 109.8605 109.2161 109.0777 107.2296 110.2559 110.9952 111.0132 108.0822 108.0735 108.3144 126.0143 110.7229 123.2628 118.9077 118.9026 122.1896 118.9066 121.7693 119.3237 118.8996 122.5233 118.5719 119.9987 119.306 120.6953 120.0046 119.3077 120.6875 120.0104 119.9886 120.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 7 7 6 6 6 21 21 21 5 5 5 21 21 21 45 45 46 46 3 3 3 9 9 9 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 7 7 7 9 9 9 3 3 3 22 22 22 23 23 23 6 6 6 26 26 26 27 27 27 8 8 8 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 1 1 2 2 14 14 17 17 14 14 16 16 15 15 41 41 15 15 42 42 16 16 43 43 17 17 44 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 14 14 5 5 5 5 5 5 6 6 6 6 6 6 20 20 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 24 25 2 15 7 9 10 7 9 10 8 22 23 8 22 23 18 19 18 19 1 24 25 1 24 25 1 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 26 27 11 26 27 11 26 27 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 38 39 40 38 39 40 38 39 40 16 17 16 17 18 41 18 41 19 42 19 42 20 43 20 43 20 44 20 44 4 19 4 19 4 18 4 18 179.9978 51.6214 -62.5064 0.002 -179.939 -59.8662 60.6449 179.6506 61.4533 -178.0356 -59.0299 -179.5554 -60.7861 62.3613 58.7411 177.5103 -59.3423 -179.8443 0.2294 -0.2312 179.8425 -59.1364 67.6256 -176.4462 -178.5568 -51.7948 64.1335 59.3524 -173.8856 -57.9573 48.6312 167.2427 -74.4912 167.3298 -74.0587 44.2075 -69.5333 49.0783 167.3444 178.4197 58.4597 -61.8263 60.0647 -59.8953 179.8187 -62.8099 177.2301 56.9441 -179.1333 -57.9608 59.5727 58.721 179.8935 -62.573 -56.836 64.3365 -178.13 -178.5532 60.0713 -57.2607 59.9061 -61.4694 -178.8014 -57.14 -178.5156 64.1524 -178.6366 60.1415 -57.5946 -57.2762 -178.4981 63.7657 59.9152 -61.3067 -179.0428 -179.9479 -60.2127 60.3161 -58.3468 61.3884 -178.0828 58.5545 178.2897 -61.1815 -150.0604 29.8842 29.9967 -150.0586 179.943 0.1747 0.0003 -179.768 -179.9424 0.8978 0.0003 -179.1594 0.0021 -179.9315 179.7762 -0.1574 -0.0034 -179.84 179.1899 -0.6467 -179.9315 -0.0052 0.0013 179.9276 179.9321 0.0058 -0.2335 179.8402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 276 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 12562 LenP2D= 38676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.49D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00158 0.00286 0.00318 0.00342 0.00383 0.00421 0.00469 0.00544 0.00641 0.00933 0.01550 0.01556 0.01902 0.01976 0.02156 0.02158 0.02166 0.02196 0.02239 0.02244 0.02279 0.02336 0.02418 0.03492 0.03522 0.03556 0.04517 0.04826 0.04842 0.04874 0.04993 0.05246 0.05405 0.05488 0.05522 0.05546 0.05604 0.05623 0.05645 0.05650 0.05756 0.05895 0.06146 0.08402 0.08422 0.08448 0.09158 0.11369 0.12216 0.12258 0.12268 0.12384 0.12914 0.13531 0.14693 0.15481 0.15798 0.15969 0.15977 0.15994 0.15999 0.16000 0.16000 0.16000 0.16007 0.16007 0.16019 0.16041 0.16052 0.16113 0.16118 0.21709 0.21863 0.21932 0.21969 0.22028 0.22925 0.23069 0.23833 0.24838 0.24921 0.25019 0.25940 0.27035 0.28339 0.28893 0.29089 0.29428 0.29591 0.29925 0.30397 0.30627 0.33390 0.33808 0.33951 0.33969 0.34000 0.34023 0.34053 0.34080 0.34089 0.34102 0.34126 0.34142 0.34192 0.34231 0.34279 0.34285 0.34294 0.34380 0.34424 0.35027 0.35160 0.35273 0.35390 0.35706 0.37314 0.39102 0.42447 0.42878 0.43496 0.44092 0.44395 0.45725 0.45752 0.46485 0.46638 0.48856 0.49006 0.51894 0.92575 RFO step: Lambda=-8.74873655D-09. 1 2 3 0.00275897 0.00000232 0.00000000 0.00000117 0.00000000 0.00000000 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 R44 R45 R46 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 A82 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 2.80936 2.65717 2.38020 2.82241 2.80019 1.94919 2.62752 1.92013 1.92017 2.93700 2.92582 2.92532 2.91463 2.09111 2.11483 2.08852 2.09011 2.91978 2.10016 2.09332 2.08597 2.08821 2.08886 2.08885 2.08803 2.08508 2.92112 2.09799 2.09815 2.91792 2.09610 2.09613 2.08945 2.09099 2.09104 2.79620 2.68717 2.68685 2.64822 2.06972 2.65109 2.06677 2.70012 2.07246 2.69971 2.07270 2.02836 2.07108 1.90337 1.92009 2.11064 2.10981 2.06274 1.96509 1.92204 1.86390 1.88028 1.91986 1.91267 1.92147 1.89763 1.98243 1.89950 1.89486 1.86577 1.87076 1.89703 1.89701 1.95462 1.95405 1.88894 1.97337 1.90649 1.89352 1.90525 1.92158 1.86017 1.90659 1.92926 1.95988 1.89564 1.88956 1.88144 1.93827 1.93399 1.91144 1.88204 1.90139 1.89582 1.97323 1.91313 1.90799 1.90588 1.90485 1.85499 1.97150 1.90432 1.90486 1.91240 1.91233 1.85476 1.94684 1.93628 1.93735 1.88144 1.88146 1.87770 2.13208 1.95873 2.19238 2.06712 2.14476 2.07129 2.11202 2.06420 2.10697 2.10881 2.07830 2.09607 2.09988 2.09595 2.08735 2.10200 2.09498 2.08621 2.10530 2.10552 2.07236 2.96308 0.84726 -1.20498 -0.00281 3.14001 -1.07226 1.02652 3.10201 1.14388 -3.04053 -0.96503 3.12392 -1.07988 0.99493 0.91573 2.99512 -1.21326 3.13986 -0.00087 0.00231 -3.13841 -1.00864 1.07046 -3.08738 -3.13132 -1.05223 1.07313 1.06790 -3.13619 -1.01084 0.90100 2.98588 -1.19552 3.05023 -1.14807 0.95371 -1.14442 0.94046 3.04224 -3.12850 1.06335 -1.02776 1.01717 -1.07417 3.11791 -1.04692 -3.13826 1.05381 3.11356 -1.04442 0.97680 1.03531 -3.12267 -1.10145 -0.98952 1.13569 -3.12627 3.13772 1.00701 -1.01979 1.01181 -1.11890 3.13749 -1.02445 3.12802 1.10123 3.12527 0.99375 -1.02609 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0.00017 0.00018 0.00017 0.00017 0.00021 0.00019 0.00019 0.00022 0.00020 0.00020 0.00022 0.00020 0.00020 -0.00007 -0.00011 -0.00009 -0.00012 0.00002 0.00002 0.00005 0.00005 -0.00003 0.00003 -0.00006 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00004 0.00006 -0.00002 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00005 0.00000 0.00003 -0.00002 -0.00007 0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00006 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00003 -0.00007 0.00001 0.00002 -0.00003 0.00010 -0.00001 -0.00001 -0.00006 -0.00005 0.00003 0.00006 0.00000 -0.00012 -0.00003 0.00006 0.00003 0.00004 0.00006 -0.00002 0.00007 -0.00016 0.00000 -0.00002 0.00004 -0.00004 -0.00001 0.00000 0.00004 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-0.00035 -0.00037 -0.00036 -0.00034 -0.00036 -0.00037 -0.00035 -0.00037 -0.00023 -0.00021 -0.00023 -0.00026 -0.00024 -0.00025 -0.00024 -0.00022 -0.00024 0.00014 0.00020 0.00014 0.00020 0.00007 0.00005 0.00001 -0.00001 -0.00010 -0.00010 -0.00004 -0.00004 0.00001 0.00002 0.00004 0.00005 0.00004 0.00010 0.00004 0.00010 -0.00005 -0.00001 -0.00006 -0.00002 0.00002 -0.00001 -0.00003 -0.00007 2.80929 2.65719 2.38024 2.82239 2.80022 1.94918 2.62750 1.92013 1.92017 2.93698 2.92585 2.92532 2.91460 2.09112 2.11477 2.08851 2.09011 2.91977 2.10015 2.09332 2.08596 2.08822 2.08886 2.08883 2.08804 2.08508 2.92111 2.09799 2.09814 2.91792 2.09609 2.09612 2.08944 2.09098 2.09104 2.79614 2.68718 2.68687 2.64820 2.06972 2.65106 2.06677 2.70012 2.07246 2.69972 2.07270 2.02837 2.07100 1.90340 1.92003 2.11065 2.10982 2.06270 1.96519 1.92203 1.86389 1.88022 1.91981 1.91270 1.92153 1.89763 1.98231 1.89947 1.89492 1.86580 1.87081 1.89709 1.89699 1.95469 1.95389 1.88894 1.97335 1.90653 1.89348 1.90524 1.92158 1.86021 1.90657 1.92935 1.95982 1.89568 1.88953 1.88142 1.93826 1.93393 1.91146 1.88204 1.90137 1.89588 1.97326 1.91313 1.90798 1.90588 1.90484 1.85500 1.97146 1.90432 1.90489 1.91241 1.91233 1.85477 1.94684 1.93626 1.93733 1.88146 1.88146 1.87771 2.13207 1.95875 2.19237 2.06713 2.14478 2.07127 2.11203 2.06417 2.10699 2.10882 2.07826 2.09610 2.09989 2.09596 2.08734 2.10201 2.09499 2.08619 2.10531 2.10553 2.07235 2.96065 0.84468 -1.20759 -0.00255 3.14027 -1.07021 1.02855 3.10407 1.14580 -3.03863 -0.96311 3.12391 -1.07988 0.99488 0.91581 2.99520 -1.21322 3.13985 -0.00092 0.00231 -3.13845 -1.00840 1.07085 -3.08704 -3.13108 -1.05184 1.07346 1.06817 -3.13578 -1.01048 0.90184 2.98682 -1.19458 3.05114 -1.14706 0.95473 -1.14358 0.94140 3.04319 -3.12787 1.06402 -1.02715 1.01772 -1.07358 3.11844 -1.04629 -3.13759 1.05443 3.11266 -1.04532 0.97595 1.03439 -3.12359 -1.10232 -0.99049 1.13472 -3.12720 3.13707 1.00635 -1.02044 1.01114 -1.11958 3.13682 -1.02516 3.12730 1.10051 3.12490 0.99339 -1.02646 -1.02350 3.12818 1.10832 0.99747 -1.13404 3.12928 3.14128 -1.04406 1.04271 -1.01494 1.08290 -3.11351 1.01365 3.11148 -1.08492 3.12039 -0.02281 -0.01991 3.12007 -3.14097 0.00087 0.00216 -3.13918 -3.14119 -0.00433 -0.00121 3.13565 -0.00145 3.14088 3.13989 -0.00097 -0.00044 3.13999 -3.13725 0.00318 -3.14101 -0.00023 -0.00015 3.14063 -3.14124 0.00117 0.00151 -3.13927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.009975 0.002760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.119728e-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 R44 R45 R46 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 7 14 14 5 6 21 20 45 46 7 9 10 8 22 23 24 25 11 26 27 28 29 30 31 32 33 12 34 35 13 36 37 38 39 40 15 16 17 18 41 19 42 20 43 20 44 1.4867 1.4061 1.2595 1.4936 1.4818 1.0315 1.3904 1.0161 1.0161 1.5542 1.5483 1.548 1.5424 1.1066 1.1191 1.1052 1.106 1.5451 1.1114 1.1077 1.1038 1.105 1.1054 1.1054 1.1049 1.1034 1.5458 1.1102 1.1103 1.5441 1.1092 1.1092 1.1057 1.1065 1.1065 1.4797 1.422 1.4218 1.4014 1.0952 1.4029 1.0937 1.4288 1.0967 1.4286 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 7 5 5 6 20 20 45 3 3 3 7 7 9 3 3 3 8 8 22 1 1 1 5 5 24 6 6 6 11 11 26 5 5 5 28 28 29 5 5 5 31 31 32 8 8 8 12 12 34 11 11 11 13 13 36 12 12 12 38 38 39 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 4 4 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 6 21 21 45 46 46 7 9 10 9 10 10 8 22 23 22 23 23 5 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 38 39 40 39 40 40 2 15 15 16 17 17 18 41 41 19 42 42 20 43 43 20 44 44 18 19 19 116.2165 118.6643 109.055 110.0132 120.9306 120.883 118.1861 112.5916 110.1248 106.7934 107.7318 109.9999 109.5877 110.0921 108.7264 113.5851 108.8333 108.5674 106.9007 107.1869 108.6917 108.6904 111.9914 111.9589 108.2283 113.0658 109.2339 108.4906 109.163 110.0983 106.5799 109.2396 110.5382 112.2928 108.612 108.264 107.7986 111.0547 110.8093 109.5174 107.8327 108.9415 108.6224 113.058 109.6145 109.3197 109.1989 109.1401 106.2833 112.9583 109.1095 109.1407 109.5725 109.5682 106.2699 111.5454 110.9404 111.0018 107.7985 107.7996 107.5846 122.1592 112.2267 125.614 118.4375 122.886 118.6764 121.0097 118.2697 120.7206 120.8257 119.0777 120.096 120.3144 120.089 119.5966 120.4359 120.0333 119.5308 120.6247 120.6375 118.7377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 7 7 6 6 6 21 21 21 5 5 5 21 21 21 45 45 46 46 3 3 3 9 9 9 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 7 7 7 9 9 9 3 3 3 22 22 22 23 23 23 6 6 6 26 26 26 27 27 27 8 8 8 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 1 1 2 2 14 14 17 17 14 14 16 16 15 15 41 41 15 15 42 42 16 16 43 43 17 17 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 14 14 5 5 5 5 5 5 6 6 6 6 6 6 20 20 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 24 25 2 15 7 9 10 7 9 10 8 22 23 8 22 23 18 19 18 19 1 24 25 1 24 25 1 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 26 27 11 26 27 11 26 27 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 38 39 40 38 39 40 38 39 40 16 17 16 17 18 41 18 41 19 42 19 42 20 43 20 43 20 44 20 44 4 19 4 19 4 18 4 169.7718 48.5442 -69.0403 -0.1612 179.9093 -61.4361 58.8153 177.7322 65.5392 -174.2094 -55.2924 178.9875 -61.8723 57.0053 52.4674 171.6077 -69.5147 179.9008 -0.0496 0.1326 -179.8178 -57.7907 61.3326 -176.8936 -179.4114 -60.2881 61.4857 61.1863 -179.6904 -57.9166 51.6234 171.0783 -68.4983 174.7653 -65.7797 54.6437 -65.5705 53.8844 174.3078 -179.2498 60.9253 -58.8864 58.2795 -61.5453 178.6429 -59.9842 -179.8091 60.3791 178.3937 -59.8407 55.9667 59.3188 -178.9157 -63.1082 -56.6954 65.0702 -179.1223 179.778 57.6972 -58.4296 57.9726 -64.1082 179.7651 -58.6967 179.2225 63.0958 179.0649 56.9374 -58.7908 -58.6218 179.2507 63.5225 57.1716 -64.9559 179.3158 179.9957 -59.8081 59.7564 -58.137 62.0592 -178.3762 58.0915 178.2877 -62.1478 178.7774 -1.3182 -1.1492 178.7551 -179.9684 0.0475 0.1231 -179.861 -179.9714 -0.2423 -0.0673 179.6619 -0.0836 179.9582 179.9001 -0.0581 -0.0275 179.9026 -179.7539 0.1762 -179.9639 -0.0126 -0.0055 179.9458 -179.9809 0.0678 0.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 252.18339999999984 AuxInfo=1/0/N:13,9,10,12,11,8,16,17,18,19,6,7,15,20,14,5,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:46OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s6;s5;s5;s8;s11;s12;s1s2;s14;s15;s15;s16;s17;s4s18s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301995 0.000000 2.851267 4.817737 0.000000 6.266421 6.406864 8.312550 0.000000 2.455749 4.242722 1.455986 8.495758 0.000000 3.384145 4.831229 1.458188 8.755661 2.400216 0.000000 1.422711 2.718887 2.422509 7.681897 1.539437 2.828219 0.000000 4.451819 5.920193 2.451079 8.924641 3.753813 1.527811 4.222146 0.000000 3.799907 5.133108 2.437734 9.983178 1.535748 2.858095 2.531918 4.246046 0.000000 2.961425 4.934637 2.422190 8.378199 1.534887 3.738872 2.537926 4.870693 2.507323 0.000000 5.433897 6.436295 3.807986 9.667082 4.923121 2.523016 5.134809 1.530162 5.174793 6.209449 0.000000 6.667512 7.731321 4.976885 10.169754 6.241359 3.882480 6.531854 2.525895 6.551983 7.396128 1.528525 0.000000 7.765470 8.499540 6.289564 11.087710 7.443100 5.043054 7.578774 3.878948 7.620978 8.706472 2.520043 1.520433 0.000000 1.361217 1.221223 4.115873 5.654672 3.709836 4.365324 2.361326 5.347718 4.892106 4.227792 6.084086 7.293752 8.227481 0.000000 2.342617 2.384336 4.944433 4.169884 4.786900 5.290539 3.663010 5.984077 6.134423 5.042733 6.755545 7.758064 8.717493 1.484789 0.000000 3.560904 2.885600 6.284972 3.705456 5.995706 6.615951 4.772415 7.330447 7.279316 6.149418 8.019118 9.004854 9.877191 2.467609 1.379787 0.000000 2.710810 3.549955 4.682290 3.705201 4.887412 5.101347 4.109938 5.490995 6.353376 5.060788 6.364513 7.166615 8.227242 2.467795 1.380083 2.416047 0.000000 4.687402 4.259839 7.240866 2.429664 7.100787 7.618654 6.001662 8.148113 8.469536 7.126323 8.848220 9.671609 10.547514 3.746805 2.389706 1.395005 2.789818 0.000000 4.079169 4.735053 5.903626 2.429355 6.193449 6.347949 5.489513 6.542732 7.688240 6.211290 7.381853 7.988325 9.021030 3.746836 2.389791 2.789767 1.394909 2.415944 0.000000 4.893974 5.019229 7.078500 1.410509 7.185084 7.503701 6.300678 7.805540 8.648246 7.153057 8.566346 9.214198 10.156689 4.244165 2.759376 2.416082 2.416029 1.394864 1.394816 0.000000 2.507219 4.645418 1.020200 7.392683 2.045151 2.039274 2.631069 2.640195 3.337172 2.612859 4.055255 5.070279 6.435175 3.744367 4.301239 5.664476 3.837399 6.493993 4.981080 6.207547 0.000000 4.141771 5.373168 2.128595 9.790533 2.692917 1.093852 3.256195 2.118336 2.511449 4.098476 2.704125 4.111951 5.112069 5.092993 6.172896 7.453920 6.112891 8.536451 7.394387 8.510442 2.964905 0.000000 2.923581 3.968268 2.134470 8.205498 2.712787 1.092919 2.497601 2.106740 3.307170 4.118378 2.675370 4.102916 5.082797 3.631730 4.605613 5.871097 4.577272 6.920108 5.862514 6.916387 2.426510 1.776386 0.000000 2.082162 2.606993 2.788524 8.080473 2.221813 2.598047 1.095683 3.989865 2.771899 3.514453 4.599494 6.065092 6.948333 2.607334 3.995747 5.063546 4.507605 6.334963 5.899987 6.686998 3.120276 2.879392 1.977329 0.000000 2.038183 2.702624 3.359828 8.030933 2.143128 3.837480 1.099761 5.282691 2.771171 2.727381 6.153402 7.584105 8.585349 2.627757 3.979854 4.859532 4.677210 6.154996 6.012000 6.644378 3.607158 4.093137 3.515988 1.742741 0.000000 4.241508 5.790149 2.690265 8.018877 4.051235 2.163825 4.371680 1.097600 4.869992 4.980343 2.157850 2.760368 4.162221 5.064959 5.441352 6.780515 4.752205 7.454660 5.672765 6.976631 2.441560 3.038507 2.463567 4.268333 5.468480 0.000000 5.162154 6.827056 2.699557 9.635448 4.051508 2.161049 4.850630 1.097541 4.381243 4.984346 2.160511 2.741547 4.165404 6.197107 6.819535 8.189159 6.246321 8.975204 7.246284 8.560149 2.990204 2.461197 3.027637 4.752481 5.863190 1.765775 0.000000 4.624985 6.153660 2.632332 10.640929 2.193060 3.104786 3.487964 4.234610 1.096533 2.850138 5.215364 6.459171 7.578961 5.813972 6.962204 8.165548 7.016516 9.291542 8.299836 9.350778 3.588536 2.630100 3.836772 3.742541 3.813000 4.939923 4.090985 0.000000 4.185952 5.298321 3.380711 10.355887 2.172651 3.908441 2.893275 5.329732 1.097275 2.661023 6.237426 7.636600 8.673243 5.172430 6.457853 7.476271 6.835767 8.707079 8.163646 9.010401 4.172961 3.565186 4.228625 3.244512 2.695936 5.910083 5.468598 1.762100 0.000000 4.064685 5.012611 2.854620 10.284015 2.211471 2.700578 2.710110 4.104401 1.094954 3.478744 4.730109 6.181345 7.082431 4.972944 6.310117 7.432214 6.613562 8.676964 7.986868 8.919892 3.779140 2.085125 2.971320 2.496596 2.998201 4.856379 4.375723 1.779670 1.748378 0.000000 3.326528 4.940439 3.384964 8.707931 2.181836 4.566890 2.796159 5.826086 2.781834 1.095957 7.083239 8.346420 9.599848 4.399711 5.291837 6.229387 5.545266 7.266239 6.688952 7.467667 3.617506 4.806085 4.819201 3.786895 2.530910 5.977896 5.986718 3.268933 2.484349 3.730187 0.000000 2.666694 4.800046 2.687090 7.420030 2.193513 4.057357 2.808830 5.005204 3.478898 1.096156 6.403735 7.487726 8.844015 3.889076 4.407615 5.502328 4.269034 6.339449 5.304456 6.254519 2.438167 4.655529 4.329848 3.850282 3.099522 4.870939 5.182657 3.834331 3.706216 4.356597 1.766963 0.000000 3.967786 6.001796 2.705076 9.149948 2.186392 4.062817 3.498775 5.019233 2.739575 1.096485 6.416494 7.496585 8.859519 5.274997 6.026700 7.164156 5.893131 8.073206 6.969938 7.987704 3.000187 4.304263 4.677716 4.373136 3.735646 5.197743 4.889431 2.643682 2.929085 3.802301 1.768920 1.768258 0.000000 5.128494 5.788819 4.101245 9.143647 5.057391 2.762023 4.932459 2.160630 5.416815 6.410758 1.096933 2.159527 2.739786 5.550675 6.202730 7.383310 5.925753 8.221910 6.942690 8.027592 4.246075 3.063799 2.455195 4.261593 5.925039 2.495350 3.066248 5.667441 6.417439 4.880075 7.209865 6.543138 6.790981 0.000000 5.896256 6.801102 4.097830 10.590036 5.039829 2.741909 5.338368 2.162552 4.957908 6.402015 1.096979 2.157703 2.758482 6.581234 7.428982 8.681339 7.174795 9.612983 8.277756 9.433215 4.579664 2.463958 2.996660 4.717161 6.265521 3.065798 2.518453 4.926215 5.987820 4.370398 7.201508 6.770604 6.550119 1.765025 0.000000 7.172861 8.450882 5.114289 10.828492 6.429179 4.176586 6.958312 2.769948 6.635236 7.480566 2.162634 1.096204 2.147211 7.948194 8.436643 9.733415 7.784398 10.399220 8.602427 9.888042 5.279132 4.292130 4.646661 6.590901 8.000424 3.116376 2.530662 6.360500 7.727697 6.354121 8.465415 7.622415 7.419721 3.067298 2.498838 0.000000 6.543082 7.656760 5.097852 9.401158 6.428231 4.178322 6.642324 2.749592 6.974918 7.468218 2.162578 1.096265 2.145484 7.109599 7.367631 8.585708 6.633200 9.116493 7.307256 8.541074 4.969193 4.656481 4.311529 6.268984 7.728378 2.528827 3.052208 6.938139 8.056014 6.710647 8.455051 7.398330 7.610893 2.517078 3.066078 1.765042 0.000000 8.654315 9.453228 7.127559 11.571643 8.356285 5.968476 8.546191 4.679068 8.576735 9.549039 3.470772 2.159180 1.094542 9.122293 9.503748 10.653041 8.907091 11.227369 9.586627 10.735925 7.205211 6.081254 6.062043 7.965576 9.576363 4.835240 4.828823 8.469622 9.645306 8.091212 10.484769 9.633140 9.645928 3.746275 3.758521 2.473602 2.472851 0.000000 8.133137 8.811036 6.511540 11.922832 7.564371 5.197163 7.758431 4.206647 7.520169 8.889093 2.781436 2.168520 1.094610 8.635083 9.279483 10.450380 8.898100 11.222598 9.793496 10.922261 6.817713 5.031953 5.296486 7.065029 8.706797 4.730070 4.400245 7.428428 8.540370 6.890628 9.732152 9.155716 9.001817 3.094705 2.568246 2.504225 3.064563 1.771983 0.000000 7.580785 8.049371 6.498482 10.635309 7.563823 5.199075 7.475472 4.193182 7.823735 8.878469 2.782555 2.168796 1.094677 7.866330 8.314230 9.385007 7.904722 10.038862 8.670943 9.712389 6.578942 5.348667 5.004420 6.765237 8.456950 4.362817 4.720687 7.931614 8.840836 7.223562 9.723105 8.968572 9.160459 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6.997828 2.810467 7.254866 7.513999 2.178131 1.109223 2.182179 7.263692 7.435018 8.214630 7.219502 8.737638 7.805415 8.558173 5.007921 4.778473 4.420290 6.649086 8.100232 2.579526 3.155190 7.202195 8.336537 6.997801 8.553717 7.373322 7.541405 2.528123 3.092804 1.774856 0.000000 9.032317 9.822337 7.254550 11.671082 8.613487 6.091124 9.037256 4.776918 8.949513 9.665265 3.539709 2.204711 1.105689 9.466280 9.751737 10.422760 9.670361 10.968305 10.253415 10.898678 7.294336 6.257177 6.240764 8.515814 10.106211 4.935839 4.948048 8.796874 10.039262 8.496887 10.675327 9.679080 9.609277 3.822953 3.813820 2.530927 2.530582 0.000000 8.564275 9.275489 6.616723 12.134561 7.837166 5.307401 8.288577 4.276152 7.900994 9.032396 2.842322 2.197691 1.106504 9.067821 9.617812 10.364932 9.704803 11.117335 10.502680 11.196042 6.899832 5.190822 5.471312 7.672168 9.293823 4.809780 4.471192 7.737669 8.959091 7.316557 9.966171 9.237347 8.975249 3.173468 2.608288 2.547444 3.108145 1.787413 0.000000 8.053403 8.503723 6.638923 10.911510 7.851797 5.313940 8.017206 4.286598 8.180384 9.071636 2.842874 2.198490 1.106532 8.315736 8.696422 9.259195 8.847103 9.906822 9.522010 10.043349 6.727157 5.494564 5.176447 7.347516 9.047360 4.480982 4.825883 8.227683 9.223362 7.593303 10.003146 9.111614 9.198914 2.622175 3.154764 3.108751 2.548894 1.787447 1.785656 0.000000 4.047262 2.558294 6.673358 4.620469 6.408951 6.801719 5.049726 7.500752 7.537402 6.888703 8.090130 9.057872 9.906263 2.666671 2.167233 1.095248 3.431221 2.175223 3.918442 3.453162 6.207414 7.602889 5.948087 4.975714 5.198802 6.959674 8.408976 8.480527 7.734974 7.502238 7.029111 6.362605 7.919950 7.383090 8.770843 9.818719 8.609737 10.680066 10.503705 9.376236 0.000000 2.426542 4.029682 4.080764 4.614417 4.186704 4.932310 3.827836 5.349875 5.726926 3.971349 6.583892 7.365809 8.704110 2.771645 2.174672 3.435398 1.093687 3.920263 2.168650 3.449558 3.197981 5.921898 4.786817 4.470199 4.374770 4.627841 5.807248 6.257395 6.138492 6.212156 4.509212 3.003820 4.699237 6.464718 7.361041 7.695515 6.860919 9.352994 9.332292 8.653350 4.329041 0.000000 5.829814 4.960273 8.307318 2.689781 8.263724 8.527081 7.111223 8.901443 9.581107 8.484833 9.507810 10.173038 11.029433 4.662341 3.449861 2.169707 3.923317 1.096699 3.453878 2.189110 7.605799 9.473972 7.784968 7.188872 7.343017 8.116496 9.744939 10.419457 9.841618 9.666367 8.707864 7.712066 9.429288 8.844486 10.363451 10.910295 9.489651 11.619269 11.803288 10.496020 2.510722 5.016958 0.000000 4.830427 5.855621 6.388125 2.688722 6.666486 7.105665 6.287036 7.161136 8.212550 6.321210 8.247208 8.682905 9.949920 4.716310 3.449046 3.920213 2.170579 3.453584 1.096824 2.188304 5.407328 8.167445 6.923289 6.837273 6.771297 6.210588 7.588597 8.682760 8.624229 8.686102 6.812581 5.262021 6.916754 8.081135 9.184284 9.025728 7.919516 10.398360 10.759978 9.845537 5.015254 2.500292 4.362118 0.000000 6.838303 7.216216 8.670178 1.016090 8.932933 9.204866 8.324672 9.182715 10.461164 8.689147 10.052721 10.354002 11.442418 6.315168 4.846773 4.551932 4.058966 3.374520 2.664833 2.101921 7.708124 10.285219 8.850118 8.732684 8.732841 8.173198 9.720308 11.017228 10.840464 10.833616 9.096515 7.650577 9.350720 9.721861 11.054463 10.819767 9.470919 11.796773 12.350693 11.181313 5.514835 4.774892 3.703201 2.470469 0.000000 7.142385 6.942289 9.297470 1.016109 9.451021 9.675397 8.585204 9.772545 10.916086 9.396540 10.488803 10.883605 11.832259 6.298584 4.846420 4.056328 4.554069 2.663949 3.374151 2.101456 8.417176 10.723812 9.131948 8.844495 8.914915 8.816069 10.460939 11.603100 11.246714 11.160272 9.720569 8.439598 10.190276 9.984508 11.464099 11.493530 10.032010 12.244722 12.726733 11.416299 4.782624 5.509640 2.470680 3.702111 1.743632 0.000000 0.3332384 0.1497247 0.1181369 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= 241 241 241 241 241 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 12428 LenP2D= 38076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.97D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 236 236 236 236 237 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -883.568094606060 -883.647692812089 -0.079598206029 -883.925799767213 -0.278106955124 -882.507106166639 1.418693600574 -883.904055692785 -1.396949526145 -884.068109120370 -0.164053427586 -884.068943868340 -0.000834747969 -884.069411563271 -0.000467694932 -884.069474015006 -0.000062451735 -884.069485791755 -0.000011776749 -884.069483984003 0.000001807752 -884.069486650334 -0.000002666331 -884.069486600962 0.000000049372 -884.069486702878 -0.000000101917 -884.069486707991 -0.000000005113 -884.069486708178 -0.000000000187 -884.069486708204 -0.000000000026 -884.069486708206 -0.000000000002 -884.069486708 18 8.809191927350e+02 -5.158967572968e+03 1.844352896973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.21076084e-01 -7.78342677e-01 8.70018403e-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 44 45 46 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008259194 -0.008606726 0.026404894 -0.009378556 0.022225990 -0.049628017 -0.018269590 -0.004107873 0.006250157 -0.011319288 0.008714240 -0.006270632 0.006827812 0.001641956 0.006910057 -0.011264023 -0.024962632 0.013977349 -0.009981028 0.047061219 -0.019369141 -0.004132833 0.001957036 -0.003709066 0.004517631 0.011251687 -0.007561818 0.003620671 0.003625131 0.000678666 0.002354400 -0.002445921 0.009592081 -0.000614600 0.000782413 -0.005480687 -0.003121186 -0.006020459 0.000779943 0.032991206 -0.029391734 0.027148549 -0.036024624 0.025864049 -0.012418671 0.025394468 -0.004603264 -0.007684473 0.003764370 -0.019221029 0.023572248 0.007369790 0.011275769 -0.016420973 -0.017844491 -0.003898623 0.010163932 0.030800652 -0.023688843 0.017439187 0.006409501 -0.004706727 0.006378897 -0.001681860 0.007010365 -0.001069701 0.005866823 -0.001587176 -0.014062671 -0.004254637 -0.004161529 -0.001764627 0.002249519 0.006071023 -0.005520392 0.006055897 -0.004246984 0.003827379 -0.002603788 0.002132099 0.005335133 -0.001239474 -0.003762766 0.004877800 0.002875487 0.005839871 -0.000772370 -0.002808095 -0.003397200 -0.004505077 0.003043702 0.005392445 -0.002660595 0.004504902 -0.004482260 0.001100508 -0.005457897 -0.000973383 0.001790092 0.004234741 -0.001965168 -0.006718877 -0.005723065 0.004116034 -0.003825559 -0.003535695 0.002491509 0.006689929 0.006008741 -0.002729787 0.004658239 -0.003922131 -0.007291261 0.000440358 -0.005576022 0.002942795 -0.004034144 0.003826989 -0.002024819 -0.005904887 -0.002782386 0.003693479 -0.004745084 -0.005075575 0.003493580 -0.000375627 0.006465347 -0.000669900 -0.001162043 0.000373728 -0.004633564 0.004819781 0.001411838 -0.002665728 0.002680406 0.003901821 -0.001337334 0.000149550 0.049628017 0.011847453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.099908569204 -884.100091078479 -0.000182509276 -884.100091604042 -0.000000525562 -884.100249101661 -0.000157497620 -884.100248329243 0.000000772418 -884.100249494471 -0.000001165228 -884.100249542376 -0.000000047905 -884.100249592678 -0.000000050301 -884.100249594115 -0.000000001437 -884.100249594212 -0.000000000098 -884.100249594243 -0.000000000030 -884.100249594255 -0.000000000012 -884.100249594 12 8.795278639308e+02 -5.094042203330e+03 1.812947895409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789918 -18.740800 -14.023822 -13.965758 -10.011934 -9.964997 -9.937453 -9.935138 -9.911943 -9.910574 -9.909655 -9.908372 -9.907680 -9.905332 -9.883902 -9.882196 -9.881304 -9.879639 -9.875420 -9.873867 -0.988397 -0.911326 -0.855570 -0.814730 -0.771183 -0.720895 -0.700731 -0.683373 -0.681574 -0.652506 -0.627724 -0.615890 -0.584961 -0.571593 -0.562844 -0.526201 -0.511759 -0.507188 -0.486299 -0.483307 -0.482832 -0.456587 -0.427841 -0.421998 -0.408547 -0.400624 -0.398738 -0.394295 -0.384362 -0.379786 -0.376050 -0.374637 -0.362914 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114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13237 0.85932 0.94452 0.90773 1.06516 1.17364 1.18343 0.27043 0.38327 0.39100 1.13252 0.85918 0.97335 0.85902 1.21736 1.11064 1.04991 0.43627 0.39141 0.23969 1.15939 0.83092 0.83136 0.80241 1.06287 0.91259 1.06020 0.24538 0.09990 0.30488 1.15903 0.83140 0.81217 0.75664 1.04364 1.12078 0.99015 0.31482 0.42557 0.23050 1.17444 0.81399 0.73396 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AuxInfo=1/0/N:13,9,10,12,11,8,16,17,18,19,6,7,15,20,14,5,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:46OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s6;s5;s5;s8;s11;s12;s1s2;s14;s15;s15;s16;s17;s4s18s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000050703 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:13,9,10,12,11,8,16,17,18,19,6,7,15,20,14,5,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:46OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s6;s5;s5;s8;s11;s12;s1s2;s14;s15;s15;s16;s17;s4s18s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22295.inp" -scrdir="/scratch/" chk=000050703-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 000050703 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000131 0.000031 0.067185 0.025539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.130447e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1517.4662177781 252 584 252 76 76 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 46 46 46 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 0 0 0 252.18339999999984 AuxInfo=1/0/N:13,9,10,12,11,8,16,17,18,19,6,7,15,20,14,5,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:46OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s6;s5;s5;s8;s11;s12;s1s2;s14;s15;s15;s16;s17;s4s18s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334310 0.000000 2.902003 4.808305 0.000000 6.424291 6.511899 8.471836 0.000000 2.447679 4.255177 1.493555 8.657764 0.000000 3.595855 4.947142 1.481798 8.928336 2.559222 0.000000 1.486652 2.746342 2.535684 7.895272 1.554191 3.132610 0.000000 4.636424 6.031778 2.478877 9.009898 3.879929 1.542355 4.515441 0.000000 3.802251 5.148400 2.493819 10.152871 1.548277 3.055795 2.505678 4.458296 0.000000 2.916656 5.000105 2.441932 8.536072 1.548010 3.842980 2.541175 4.894816 2.529924 0.000000 5.756465 6.715529 3.869197 9.817345 5.128570 2.575545 5.558688 1.545080 5.469386 6.310455 0.000000 6.952642 7.977140 5.056965 10.217699 6.439674 3.957531 6.937471 2.578296 6.865406 7.461743 1.545790 0.000000 8.167137 8.895727 6.404318 11.251517 7.702394 5.151507 8.081071 3.957883 7.982542 8.839845 2.575992 1.544097 0.000000 1.406114 1.259548 4.149521 5.724448 3.751301 4.529079 2.456465 5.479096 4.948877 4.276852 6.369718 7.530312 8.604554 0.000000 2.395974 2.438547 4.974707 4.245626 4.825012 5.413107 3.766516 6.055908 6.186105 5.078239 6.962952 7.903315 9.005826 1.479684 0.000000 3.706945 2.899246 6.295953 3.725739 6.143446 6.565106 4.945162 7.146576 7.424118 6.461693 7.868040 8.744889 9.705707 2.493084 1.421991 0.000000 2.785811 3.718844 4.879007 3.728096 4.934903 5.533066 4.271940 5.947345 6.437334 4.876466 7.022899 7.789804 9.025419 2.548664 1.421821 2.446226 0.000000 4.853297 4.300076 7.298810 2.449280 7.273636 7.605309 6.199445 7.991923 8.638187 7.444099 8.706994 9.403171 10.358983 3.791517 2.457474 1.401377 2.826618 0.000000 4.188653 4.893311 6.112835 2.449247 6.281461 6.730875 5.674717 6.935572 7.802754 6.111705 7.948655 8.518576 9.722376 3.828453 2.456408 2.823392 1.402895 2.458754 0.000000 5.066161 5.147272 7.239037 1.390424 7.352865 7.696541 6.526678 7.914264 8.825324 7.312940 8.759347 9.311240 10.379347 4.334118 2.855203 2.454954 2.457571 1.428843 1.428628 0.000000 2.585112 4.670724 1.031466 7.561100 2.073774 2.075045 2.782640 2.630307 3.386433 2.586254 4.098749 5.104317 6.526033 3.794147 4.344917 5.691170 4.041323 6.568220 5.196959 6.376653 0.000000 4.352991 5.541549 2.114966 9.989628 2.835676 1.106571 3.545014 2.169163 2.724708 4.188233 2.805874 4.244533 5.268909 5.297052 6.330592 7.463184 6.537862 8.573855 7.778594 8.733136 2.973822 0.000000 3.238745 4.121080 2.185216 8.464467 2.882143 1.119120 2.857736 2.174977 3.456380 4.282213 2.785745 4.228609 5.250872 3.872890 4.819108 5.831518 5.184163 6.933525 6.396810 7.198608 2.550616 1.788004 0.000000 2.117715 2.559122 2.838430 8.226815 2.218876 2.873590 1.105199 4.291713 2.771018 3.519244 5.065742 6.517278 7.509268 2.645787 4.042816 5.044567 4.760772 6.361341 6.138313 6.848255 3.210356 3.183168 2.290351 0.000000 2.118326 2.836926 3.498304 8.265846 2.219109 4.163333 1.106040 5.590374 2.780843 2.796301 6.610442 8.017322 9.131468 2.793954 4.132540 5.199875 4.743751 6.483539 6.122300 6.897220 3.769110 4.426727 3.888743 1.791516 0.000000 4.368234 5.817963 2.723003 8.042281 4.138622 2.177917 4.610297 1.111360 5.037108 4.969840 2.179385 2.805021 4.249242 5.111106 5.433984 6.491973 5.177983 7.201013 6.037594 7.014198 2.431704 3.086887 2.533273 4.494666 5.711485 0.000000 5.248578 6.885923 2.678963 9.641927 4.111189 2.165559 5.060981 1.107736 4.564961 4.904273 2.188752 2.823898 4.257770 6.254739 6.809948 7.985799 6.541015 8.790622 7.496303 8.587262 2.890673 2.504342 3.085519 4.996783 6.085930 1.778985 0.000000 4.611769 6.163889 2.668907 10.791191 2.177612 3.257923 3.469926 4.420499 1.103851 2.804576 5.458595 6.738738 7.885134 5.855289 6.992599 8.287873 7.075317 9.439728 8.390414 9.505704 3.602870 2.779642 3.947685 3.761692 3.813931 5.096542 4.261260 0.000000 4.144989 5.294907 3.450558 10.505362 2.195162 4.113357 2.794662 5.544104 1.105032 2.728629 6.548675 7.961893 9.059760 5.204023 6.487620 7.681306 6.809985 8.924345 8.183191 9.167040 4.228914 3.794897 4.388685 3.185395 2.615045 6.069988 5.654005 1.793932 0.000000 4.106231 5.048570 2.849380 10.453781 2.217534 2.849861 2.728267 4.303827 1.105379 3.510635 5.037399 6.515899 7.474159 5.058025 6.383007 7.513283 6.806904 8.784536 8.186379 9.103111 3.798562 2.282754 3.054958 2.531599 3.077900 5.005612 4.565218 1.790292 1.785974 0.000000 3.299510 5.078928 3.421525 8.899186 2.201739 4.721364 2.783312 5.899748 2.785432 1.105371 7.257451 8.476953 9.814203 4.503612 5.378391 6.685832 5.310157 7.707946 6.544319 7.665786 3.620123 4.954053 5.038837 3.807911 2.581710 6.006562 5.947141 3.192246 2.523692 3.784051 0.000000 2.576645 4.820657 2.702345 7.549707 2.198303 4.127035 2.806000 4.980246 3.501060 1.104939 6.449797 7.484820 8.914284 3.880928 4.392853 5.795606 3.969781 6.644950 5.121976 6.378316 2.399142 4.715708 4.474593 3.826295 3.155475 4.806023 5.049729 3.809516 3.758240 4.376659 1.786279 0.000000 3.916297 6.050762 2.665168 9.288184 2.180613 4.069082 3.499293 4.932881 2.764482 1.103378 6.380179 7.426612 8.836846 5.306301 6.039715 7.445860 5.691943 8.367398 6.845301 8.123787 2.901215 4.287401 4.747700 4.366519 3.806104 5.097470 4.693657 2.584847 3.047167 3.808544 1.797522 1.793589 0.000000 5.530450 6.127055 4.180489 9.391173 5.285988 2.807484 5.398924 2.184376 5.693177 6.572975 1.110210 2.179619 2.807923 5.913591 6.504387 7.261858 6.742164 8.121624 7.659223 8.318529 4.349398 3.138515 2.554306 4.753396 6.430268 2.539108 3.103903 5.886494 6.714003 5.150037 7.452977 6.663076 6.818617 0.000000 6.260742 7.161616 4.162553 10.793932 5.279195 2.808623 5.803745 2.180624 5.297658 6.536624 1.110292 2.178916 2.795619 6.936830 7.698848 8.630224 7.843213 9.563992 8.857834 9.684854 4.629026 2.582834 3.114008 5.246548 6.781668 3.096031 2.540021 5.196449 6.358933 4.742131 7.419989 6.851796 6.534213 1.776671 0.000000 7.372252 8.640566 5.155479 10.766609 6.582600 4.237725 7.305444 2.795410 6.940350 7.467414 2.177714 1.109206 2.182222 8.109186 8.488695 9.436767 8.243012 10.082151 8.969754 9.878687 5.236974 4.428105 4.760238 7.003989 8.373036 3.113982 2.585367 6.640663 8.045018 6.698211 8.511144 7.527907 7.269270 3.092963 2.536590 0.000000 6.775492 7.811657 5.183229 9.374930 6.599591 4.245585 6.997828 2.810467 7.254866 7.513998 2.178131 1.109223 2.182179 7.263692 7.435018 8.214630 7.219502 8.737639 7.805415 8.558173 5.007920 4.778473 4.420291 6.649086 8.100232 2.579525 3.155190 7.202196 8.336537 6.997801 8.553717 7.373322 7.541404 2.528123 3.092803 1.774856 0.000000 9.032317 9.822338 7.254550 11.671082 8.613487 6.091124 9.037256 4.776918 8.949513 9.665265 3.539710 2.204711 1.105690 9.466280 9.751737 10.422760 9.670361 10.968305 10.253415 10.898678 7.294336 6.257178 6.240765 8.515815 10.106211 4.935839 4.948048 8.796874 10.039262 8.496886 10.675328 9.679080 9.609277 3.822954 3.813820 2.530927 2.530582 0.000000 8.564275 9.275489 6.616723 12.134561 7.837165 5.307401 8.288577 4.276151 7.900994 9.032395 2.842322 2.197690 1.106504 9.067821 9.617812 10.364932 9.704803 11.117335 10.502680 11.196042 6.899831 5.190821 5.471312 7.672168 9.293823 4.809779 4.471192 7.737669 8.959091 7.316556 9.966171 9.237347 8.975248 3.173468 2.608288 2.547443 3.108144 1.787413 0.000000 8.053403 8.503723 6.638923 10.911510 7.851796 5.313940 8.017206 4.286598 8.180384 9.071635 2.842874 2.198490 1.106532 8.315736 8.696422 9.259194 8.847103 9.906822 9.522010 10.043349 6.727156 5.494564 5.176447 7.347516 9.047359 4.480982 4.825883 8.227683 9.223362 7.593303 10.003146 9.111614 9.198914 2.622175 3.154764 3.108750 2.548894 1.787448 1.785656 0.000000 4.047262 2.558293 6.673358 4.620468 6.408950 6.801719 5.049726 7.500752 7.537402 6.888703 8.090129 9.057872 9.906263 2.666671 2.167233 1.095248 3.431220 2.175222 3.918443 3.453161 6.207414 7.602890 5.948087 4.975714 5.198801 6.959674 8.408975 8.480527 7.734974 7.502237 7.029110 6.362604 7.919949 7.383090 8.770843 9.818718 8.609737 10.680066 10.503705 9.376236 0.000000 2.426541 4.029682 4.080764 4.614417 4.186704 4.932310 3.827837 5.349875 5.726926 3.971349 6.583892 7.365809 8.704110 2.771646 2.174672 3.435398 1.093687 3.920263 2.168650 3.449558 3.197981 5.921898 4.786817 4.470199 4.374770 4.627841 5.807248 6.257396 6.138493 6.212156 4.509212 3.003819 4.699236 6.464718 7.361041 7.695515 6.860919 9.352994 9.332292 8.653350 4.329041 0.000000 5.829814 4.960272 8.307318 2.689781 8.263724 8.527081 7.111223 8.901443 9.581106 8.484833 9.507809 10.173037 11.029432 4.662341 3.449860 2.169707 3.923316 1.096699 3.453879 2.189110 7.605799 9.473972 7.784967 7.188871 7.343017 8.116496 9.744938 10.419458 9.841618 9.666366 8.707864 7.712065 9.429287 8.844486 10.363450 10.910295 9.489650 11.619269 11.803288 10.496020 2.510721 5.016958 0.000000 4.830427 5.855620 6.388124 2.688722 6.666486 7.105665 6.287036 7.161136 8.212549 6.321210 8.247208 8.682905 9.949919 4.716310 3.449045 3.920213 2.170579 3.453584 1.096824 2.188304 5.407328 8.167445 6.923289 6.837273 6.771297 6.210588 7.588596 8.682760 8.624230 8.686102 6.812580 5.262020 6.916754 8.081135 9.184283 9.025728 7.919516 10.398360 10.759978 9.845537 5.015254 2.500292 4.362117 0.000000 6.838302 7.216215 8.670178 1.016090 8.932933 9.204865 8.324672 9.182715 10.461164 8.689148 10.052721 10.354001 11.442417 6.315168 4.846772 4.551932 4.058966 3.374520 2.664833 2.101921 7.708124 10.285219 8.850118 8.732684 8.732841 8.173198 9.720308 11.017228 10.840464 10.833616 9.096515 7.650577 9.350719 9.721860 11.054462 10.819767 9.470919 11.796773 12.350693 11.181313 5.514835 4.774892 3.703201 2.470469 0.000000 7.142385 6.942289 9.297470 1.016109 9.451021 9.675397 8.585204 9.772546 10.916086 9.396540 10.488804 10.883605 11.832259 6.298584 4.846420 4.056328 4.554069 2.663950 3.374152 2.101457 8.417177 10.723813 9.131948 8.844495 8.914916 8.816069 10.460939 11.603101 11.246715 11.160272 9.720569 8.439598 10.190276 9.984509 11.464099 11.493531 10.032010 12.244723 12.726733 11.416299 4.782624 5.509641 2.470681 3.702111 1.743631 0.000000 C16H26N2O2 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 0 0 0 252.18339999999984 AuxInfo=1/0/N:13,9,10,12,11,8,16,17,18,19,6,7,15,20,14,5,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:46OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s6;s5;s5;s8;s11;s12;s1s2;s14;s15;s15;s16;s17;s4s18s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3332385 0.1497247 0.1181369 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= 14878 NPrTT= 74418 LenC2= 12428 LenP2D= 38076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.97D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 236 236 236 236 237 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -883.627174263778 -883.790444878723 -0.163270614945 -883.899440877650 -0.108995998928 -882.914822876858 0.984618000793 -884.005473705588 -1.090650828731 -884.089064983405 -0.083591277816 -884.099281826580 -0.010216843175 -884.100079944960 -0.000798118381 -884.100205035382 -0.000125090422 -884.100213323119 -0.000008287737 -884.100245331038 -0.000032007919 -884.100244091985 0.000001239053 -884.100245847216 -0.000001755231 -884.100245823459 0.000000023757 -884.100245890424 -0.000000066965 -884.100245896999 -0.000000006575 -884.100245897092 -0.000000000093 -884.100245897106 -0.000000000014 -884.100245897 18 8.795278868003e+02 -5.094042294426e+03 1.812947943951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428995. IVT= 212602 IEndB= 212602 NGot= 939524096 MDV= 431192114 LenX= 431192114 LenY= 431128169 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= 31878 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229823. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.68D+02 1.38D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 8.71D+01 2.36D+00. 138 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 2.84D-01 7.45D-02. 138 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 7.05D-05 1.46D-03. 67 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 6.02D-09 9.74D-06. 4 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.83D-13 1.04D-07. 1 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.71D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 624 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.757 48.951 200.359 -10.699 -14.815 182.969 365.375 118.761 317.880 -26.148 -54.971 375.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3770.800S 2017-05-16T13:38:45.000+02:00 -18.78992 -18.74080 -14.02382 -13.96575 -10.01194 -9.96500 -9.93745 -9.93513 -9.91194 -9.91058 -9.90966 -9.90837 -9.90768 -9.90533 -9.88390 -9.88220 -9.88130 -9.87964 -9.87542 -9.87387 -0.98840 -0.91133 -0.85557 -0.81473 -0.77118 -0.72089 -0.70073 -0.68337 -0.68157 -0.65251 -0.62772 -0.61589 -0.58496 -0.57159 -0.56284 -0.52620 -0.51176 -0.50719 -0.48630 -0.48331 -0.48283 -0.45659 -0.42784 -0.42200 -0.40855 -0.40062 -0.39874 -0.39430 -0.38436 -0.37979 -0.37605 -0.37464 -0.36291 -0.35613 -0.34806 -0.34312 -0.34051 -0.33046 -0.32714 -0.32236 -0.31736 -0.30854 -0.30347 -0.30066 -0.29125 -0.28485 -0.27999 -0.27623 -0.27390 -0.26876 -0.26573 -0.24225 -0.23034 -0.21336 -0.18579 -0.15930 -0.06577 -0.03974 0.02144 0.04675 0.05596 0.07541 0.09138 0.09330 0.09525 0.09643 0.10067 0.11257 0.11445 0.11675 0.12676 0.13354 0.13848 0.14527 0.15188 0.15369 0.15669 0.15800 0.16404 0.16576 0.16968 0.17172 0.17857 0.18357 0.18564 0.18841 0.19081 0.19696 0.20605 0.20646 0.21259 0.21377 0.21616 0.22053 0.22409 0.22957 0.23480 0.24844 0.25289 0.25728 0.26474 0.26791 0.27374 0.28155 0.28288 0.28613 0.29404 0.30076 0.30569 0.30831 0.31647 0.31910 0.32341 0.32780 0.33331 0.34071 0.35164 0.35282 0.35503 0.35839 0.36425 0.37651 0.37806 0.38300 0.38727 0.39352 0.40095 0.40802 0.41388 0.41922 0.42147 0.42636 0.43134 0.43617 0.44147 0.44617 0.45591 0.47363 0.48524 0.49088 0.49408 0.49811 0.51214 0.52378 0.53335 0.54098 0.55114 0.56114 0.58556 0.60443 0.62589 0.63369 0.64882 0.65787 0.67144 0.70425 0.71702 0.73371 0.74158 0.78215 0.79857 0.80527 0.82637 0.84904 0.85968 0.87239 0.88623 0.90370 0.91767 0.92937 0.93545 0.94968 0.95224 0.96039 0.97611 0.97830 1.00064 1.00958 1.01635 1.02040 1.04279 1.04888 1.06177 1.07048 1.07579 1.08692 1.08834 1.10336 1.12120 1.13135 1.13807 1.14666 1.15207 1.17364 1.17880 1.18387 1.20315 1.21148 1.22284 1.24140 1.28962 1.30537 1.32064 1.32587 1.35254 1.38647 1.40993 1.45004 1.47122 1.59473 1.68812 1.80930 22.27743 22.48650 22.48863 22.53040 22.57105 22.58009 22.58973 22.62085 22.63687 22.65829 22.66218 22.67054 22.68086 22.68881 22.71388 22.78012 31.47762 31.55214 41.53466 41.57906 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 44 45 46 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.310893 -0.269363 -0.310010 -0.684712 0.254125 -0.373345 -0.288173 -0.391668 -0.741072 -0.728005 -0.339989 -0.352393 -0.695954 0.194101 0.223992 -0.335942 -0.326904 -0.407830 -0.401989 0.501038 0.250301 0.207194 0.179573 0.234679 0.223332 0.178007 0.209422 0.238650 0.212298 0.216956 0.200054 0.223520 0.232336 0.186909 0.183154 0.195286 0.194256 0.214629 0.209633 0.210438 0.265852 0.255104 0.221478 0.219761 0.310837 0.311329 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 O O N N C C C C C C C C C C C C C C C C -0.310893 -0.269363 -0.059709 -0.062545 0.254125 0.013422 0.169839 -0.004239 -0.073168 -0.072096 0.030073 0.037148 -0.061255 0.194101 0.223992 -0.070090 -0.071801 -0.186351 -0.182228 0.501038 0.00000 1.12811641e+00 1.10314153e+00 -1.00259898e+00 2.32757060e+02 4.89513672e+01 2.00358658e+02 -1.06985685e+01 -1.48145924e+01 1.82969057e+02 -9.7188 -4.4867 0.0005 0.0007 0.0008 4.0346 9.9802 13.0673 40.5769 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4922 12.7258 40.4002 54.7222 58.8137 64.1220 73.2345 89.7971 107.4425 112.4968 140.8271 164.3042 174.6684 190.7653 199.7119 225.7805 241.3285 242.3681 253.9077 271.2942 292.8909 331.6282 333.7165 360.9293 385.8461 409.3282 410.1738 413.7644 416.6287 456.9372 481.7731 507.9909 509.1504 544.5056 603.8015 634.4296 675.9279 680.6073 729.5881 748.1223 754.5996 765.8344 810.3741 823.7671 834.3912 843.0891 851.7403 881.1730 886.4347 904.6097 930.9438 945.0589 966.6725 970.7681 983.7706 987.4960 998.1785 1004.0354 1017.3995 1022.2337 1055.4901 1057.5211 1078.6949 1092.3276 1120.4742 1130.3004 1136.7711 1171.9018 1177.9926 1196.9983 1209.7316 1232.7422 1249.1477 1255.4685 1263.3655 1265.7143 1282.0894 1290.9208 1307.5028 1312.7304 1324.9411 1340.7302 1350.6236 1364.1111 1375.3407 1388.6343 1391.6147 1392.7904 1448.0118 1450.3723 1463.6427 1465.7846 1467.5953 1468.8792 1470.8464 1477.5876 1478.3334 1481.6804 1487.3847 1493.3940 1496.6223 1517.3798 1570.0294 1611.6159 1632.0370 1646.2210 2861.1229 2953.1048 2958.1369 2968.8238 2971.6962 2983.0098 2985.5780 2994.2310 2999.6787 3009.7564 3021.0232 3042.8585 3062.6731 3069.0648 3070.3337 3076.0987 3081.3979 3091.7925 3097.3597 3123.7533 3126.4991 3158.9268 3171.7015 3415.0309 3560.7523 3700.5019 4.7924 4.7167 4.0555 1.7198 3.7266 3.5154 3.3491 4.9597 1.7110 3.5420 2.5777 3.3011 2.6064 2.1340 1.4118 4.1444 1.0975 3.0341 1.1483 4.3194 4.9572 2.2570 3.1551 3.7482 3.0097 2.5568 1.1714 1.2439 2.1369 3.1760 2.8919 2.8269 2.7947 4.2728 6.2952 6.9068 3.9389 1.7101 1.0717 3.8498 4.4248 1.1196 4.1303 1.2718 5.1975 1.8329 1.2152 2.1525 1.8475 2.1598 2.6477 1.6193 1.2305 1.3616 1.3519 1.4713 3.1212 1.9375 1.4785 2.1908 3.9210 3.2275 2.3624 2.2893 2.6200 1.2151 1.7311 1.4952 1.1595 1.7278 1.7254 2.0222 2.1374 1.7112 1.8006 1.5246 1.0583 1.1218 1.3216 1.3670 2.7062 1.6097 1.5503 1.4726 1.2638 1.2193 4.6762 1.2223 4.2014 1.0952 1.1071 1.0687 1.0722 1.0508 1.0725 1.0708 1.0440 1.0949 1.0797 1.0796 1.0916 3.2125 7.3010 10.2911 3.1510 1.4560 1.0706 1.0605 1.0619 1.0589 1.0371 1.0354 1.0363 1.0970 1.0563 1.0866 1.1003 1.1023 1.1069 1.1007 1.0993 1.0995 1.0987 1.1003 1.0997 1.0894 1.0893 1.0953 1.0948 1.0732 1.0450 1.1040 0.0002 0.0005 0.0039 0.0030 0.0076 0.0085 0.0106 0.0236 0.0116 0.0264 0.0301 0.0525 0.0469 0.0458 0.0332 0.1245 0.0377 0.1050 0.0436 0.1873 0.2506 0.1462 0.2070 0.2877 0.2640 0.2524 0.1161 0.1255 0.2185 0.3907 0.3955 0.4298 0.4269 0.7464 1.3522 1.6379 1.0603 0.4667 0.3361 1.2695 1.4845 0.3869 1.5981 0.5085 2.1320 0.7676 0.5194 0.9847 0.8553 1.0413 1.3520 0.8521 0.6774 0.7560 0.7709 0.8453 1.8323 1.1508 0.9017 1.3488 2.5737 2.1266 1.6195 1.6094 1.9380 0.9146 1.3180 1.2098 0.9480 1.4586 1.4877 1.8106 1.9650 1.5891 1.6932 1.4390 1.0249 1.1015 1.3312 1.3880 2.7990 1.7048 1.6663 1.6144 1.4085 1.3853 5.3356 1.3970 5.1902 1.3574 1.3974 1.3529 1.3607 1.3359 1.3670 1.3774 1.3443 1.4163 1.4074 1.4186 1.4406 4.3579 10.6034 15.7483 4.9449 2.3248 5.1634 5.4489 5.4746 5.4988 5.3963 5.4281 5.4424 5.7947 5.6001 5.7994 5.9165 6.0131 6.1174 6.1087 6.1058 6.1299 6.1464 6.1971 6.2160 6.2629 6.2733 6.4394 6.4888 7.3740 7.8066 8.9071 0.7026 0.9843 0.6065 0.4111 1.7401 1.8471 0.7435 0.6491 0.8669 0.8735 0.6339 1.1124 0.8688 1.3288 0.0434 3.7120 0.0166 0.5258 1.2236 4.9696 10.0161 0.8046 1.5264 1.5340 2.1976 1.3862 0.0320 312.3872 0.3671 11.8967 6.6006 2.4478 7.3873 2.6441 14.6120 1.6215 30.2860 100.5795 12.6340 17.1229 11.4379 0.1047 4.3123 1.6048 2.1013 70.1059 2.1629 9.5403 4.2106 2.1386 28.8161 3.2433 5.2414 0.2782 0.2113 2.6262 34.3300 0.9715 15.3620 2.5632 265.0813 137.1358 0.2057 3.2142 15.9122 13.2102 15.9594 17.3694 209.1920 5.0892 42.1535 16.9615 203.4728 75.0919 36.8951 28.5394 0.3737 3.5025 3.0817 0.6574 79.7312 80.7326 1.8854 5.6569 21.9339 11.2898 12.5295 21.8258 6.5014 16.7473 4.0644 0.6289 0.4931 0.0736 17.3302 2.2706 12.4739 19.6738 9.8904 2.0247 17.2547 69.1452 28.1997 336.3091 89.8211 326.8676 73.6124 1.0766 13.8217 90.3397 33.4624 25.7440 16.3971 2.1808 28.6690 30.1931 1.3230 96.0729 11.8958 93.8626 54.2224 29.1712 63.0638 8.9994 53.8222 14.1203 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