Gaussian 09 GINC-KIMIK2032 CBGUSER 000102998 EM64L-G09RevD.01 30-Jul-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 328.19169999999974 0 1 AuxInfo=1/0/N:25,23,24,11,21,22,10,15,16,12,19,20,9,17,18,13,14,7,8,5,6,3,4,2,1/E:(2,3)(5,6)(8,9)(14,15)(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,12.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:43OOO1O1O1O1NNCCCCC3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7;s9;s10;s7s11;s1s3s9;s2s4s7;;s15;s5s8s15;s6s8s16;s2;s19;s20;s20;s21;s22;s23s24;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9568.inp" -scrdir="/scratch/" chk=000102998.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 000102998 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 15 16 16 16 19 19 19 20 20 21 21 22 22 23 23 24 24 25 8 13 14 19 13 14 17 18 9 12 14 17 18 10 13 26 11 27 28 12 29 30 31 32 16 17 33 34 18 35 36 20 37 38 21 22 23 39 24 40 25 41 25 42 43 1.412 1.3644 1.3696 1.4319 1.2239 1.2289 1.2213 1.2213 1.4558 1.4589 1.3869 1.3586 1.3587 1.5247 1.4988 1.0952 1.5278 1.0968 1.0942 1.5208 1.0935 1.0964 1.094 1.0956 1.5302 1.505 1.0938 1.094 1.5048 1.0938 1.0939 1.5005 1.0972 1.0971 1.3905 1.3906 1.3949 1.0866 1.3949 1.0865 1.3947 1.086 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 9 9 12 1 1 17 7 7 7 10 10 13 9 9 9 11 11 27 10 10 10 12 12 29 7 7 7 11 11 31 1 1 3 2 2 4 16 16 16 17 17 33 15 15 15 18 18 35 5 5 8 6 6 8 2 2 2 20 20 37 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 19 12 14 14 17 18 18 10 13 26 13 26 26 11 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 3 9 9 4 7 7 17 33 34 33 34 34 18 35 36 35 36 36 8 15 15 8 16 16 20 37 38 37 38 38 21 22 22 23 39 39 24 40 40 25 41 41 25 42 42 24 43 43 112.0012 115.9613 111.4583 123.2481 124.8717 121.6138 121.6168 116.678 104.5511 107.0923 109.5153 111.8579 113.376 110.1031 103.5065 109.7514 113.7038 109.2376 112.2069 108.3184 103.3258 112.8954 109.8862 112.5868 110.1108 107.9898 104.7426 110.5838 107.8538 113.0932 111.477 108.9229 126.5236 109.4843 123.992 123.7724 111.962 124.2655 105.0685 111.3046 111.2688 109.8002 109.8129 109.5017 105.0776 111.2737 111.3048 109.8115 109.7967 109.493 128.6231 124.8929 106.4813 128.6141 124.9018 106.4814 109.0528 109.7089 109.7049 110.2117 110.213 107.9367 119.6787 119.6824 120.6388 119.684 120.931 119.3849 119.6694 120.9334 119.397 119.9972 120.0126 119.9901 120.0062 120.0068 119.9871 120.0044 120.0005 119.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 19 19 14 14 14 12 12 12 14 14 14 9 9 9 14 14 14 9 9 12 12 1 1 18 18 1 1 17 17 7 7 7 13 13 13 26 26 26 7 7 10 10 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 17 17 17 33 33 33 34 34 34 16 16 33 33 34 34 15 15 35 35 36 36 2 2 37 37 38 38 19 19 22 22 19 19 21 21 20 20 39 39 20 20 40 40 21 21 41 41 22 22 42 42 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 8 8 13 13 14 14 19 19 19 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 17 18 3 9 4 7 20 37 38 10 13 26 10 13 26 11 31 32 11 31 32 2 4 2 4 5 15 5 15 6 16 6 16 11 27 28 11 27 28 11 27 28 1 3 1 3 1 3 12 29 30 12 29 30 12 29 30 7 31 32 7 31 32 7 31 32 18 35 36 18 35 36 18 35 36 5 8 5 8 5 8 6 8 6 8 6 8 21 22 21 22 21 22 23 39 23 39 24 40 24 40 25 41 25 41 25 42 25 42 24 43 24 43 23 43 23 43 -93.6017 89.9906 0.1306 179.9992 -0.0029 -179.9156 179.9974 -59.2071 59.2028 -11.1173 107.7142 -132.913 161.7492 -79.4194 39.9535 -11.2123 -133.3571 107.6368 176.06 53.9151 -65.091 -171.9923 8.0955 -0.0905 179.9973 -0.8432 178.5778 175.7334 -4.8455 0.8356 -178.5863 -175.741 4.8371 28.7114 -87.7943 150.7151 -86.8386 156.6557 35.1652 147.9329 31.4272 -90.0634 150.3141 -29.8133 -95.6967 84.1759 31.3204 -148.807 -35.3527 -157.2569 82.1271 81.5148 -40.3893 -161.0054 -158.3517 79.7442 -40.8719 28.743 149.2349 -87.63 150.8541 -88.654 34.4811 -88.5791 31.9128 155.0479 -0.0127 118.7754 -118.7992 118.7726 -122.4394 -0.014 -118.7945 -0.0064 122.419 -177.9113 2.6401 62.2977 -117.1509 -58.1562 122.3953 177.9319 -2.6189 58.1665 -122.3843 -62.2736 117.1756 -89.9743 90.006 149.5385 -30.4812 30.5088 -149.5109 179.9862 0.1203 0.0062 -179.8598 -179.9807 -0.1277 -0.0007 179.8524 -0.0082 -179.9626 179.8598 -0.0946 -0.0027 179.9531 -179.8581 0.0978 0.0048 -179.9799 179.9592 -0.0255 0.0006 179.9854 -179.9552 0.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17391 NPrTT= 89832 LenC2= 13796 LenP2D= 42455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.01D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 0.00185293 0.00000201 0.00000000 0.00000056 0.00000002 0.00000002 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 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 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 2.68887 2.76977 2.66019 2.83779 2.32645 2.38347 2.36062 2.34920 2.77022 2.80986 2.59995 2.68159 2.69408 2.95382 2.89479 2.08308 2.93082 2.08724 2.08183 2.92666 2.08237 2.08612 2.08294 2.09048 2.93467 2.89076 2.08500 2.08419 2.90043 2.08498 2.08367 2.85098 2.08714 2.08672 2.67982 2.67755 2.66747 2.07205 2.67082 2.07254 2.67402 2.07028 2.67151 2.07030 2.07059 1.95685 1.99581 1.98299 2.10292 2.19728 2.10294 2.14633 2.03386 1.79879 1.94929 1.95283 1.90723 1.97042 1.88523 1.80038 1.88916 1.96003 1.93697 1.97738 1.89729 1.82027 1.95903 1.91949 1.95461 1.92257 1.88767 1.80033 1.92809 1.91889 1.97381 1.95910 1.88303 2.14648 1.85813 2.27666 2.17518 1.92666 2.18134 1.85325 1.96541 1.97612 1.89003 1.90434 1.87267 1.86123 1.96897 1.97167 1.89281 1.89395 1.87289 2.17900 2.26023 1.84389 2.19841 2.25321 1.83155 1.87806 1.88495 1.88076 1.95854 1.96782 1.89049 2.09956 2.10673 2.07688 2.10448 2.08343 2.09528 2.10482 2.08512 2.09324 2.09528 2.09337 2.09452 2.09454 2.09357 2.09508 2.09037 2.09642 2.09639 -1.33970 1.78971 -0.17990 2.90169 -0.00488 3.13383 2.90114 -1.26417 0.77456 -0.25340 1.79199 -2.37534 2.88543 -1.35237 0.76349 -0.13448 -2.24877 1.95808 3.01006 0.89577 -1.18057 -3.13454 0.00416 0.00393 -3.14056 0.01264 -3.13943 -3.11753 0.01358 -0.02159 3.11764 3.10827 -0.03568 0.53373 -1.51977 2.66882 -1.54116 2.68852 0.59393 2.64372 0.59022 -1.50437 2.81171 -0.39602 -1.49269 1.58276 0.65708 -2.55065 -0.62599 -2.74562 1.43519 1.39361 -0.72601 -2.82839 -2.74942 1.41414 -0.68824 0.47021 2.55316 -1.59447 2.59277 -1.60746 0.52809 -1.58886 0.49409 2.62964 -0.03486 2.04124 -2.11391 2.03073 -2.17635 -0.04832 -2.12405 -0.04795 2.08009 -3.13814 0.01460 1.03027 -2.10017 -1.00272 2.15002 -3.10241 0.04164 1.05570 -2.08344 -0.97347 2.17058 -1.40152 1.74496 2.81045 -0.32625 0.66999 -2.46672 -3.14047 0.00382 -0.00368 3.14061 3.13765 -0.00541 0.00088 3.14101 0.00436 3.14010 -3.13995 -0.00421 0.00124 -3.13848 -3.13888 0.00458 -0.00219 3.13617 -3.13793 0.00043 -0.00059 -3.13895 3.13913 0.00077 -0.00003 0.00001 -0.00031 -0.00009 0.00010 0.00002 -0.00010 0.00017 0.00005 0.00026 0.00029 -0.00037 -0.00037 0.00007 0.00002 0.00015 0.00018 -0.00002 0.00009 0.00005 0.00021 0.00006 0.00007 0.00012 0.00031 0.00004 0.00007 0.00007 0.00014 0.00010 0.00000 0.00010 0.00013 0.00005 0.00031 0.00007 0.00019 0.00010 0.00014 0.00010 0.00025 0.00010 0.00020 0.00009 0.00011 0.00024 -0.00024 -0.00001 0.00007 -0.00005 0.00010 -0.00002 -0.00008 -0.00001 -0.00013 0.00001 0.00016 -0.00004 0.00001 0.00003 0.00003 -0.00005 0.00002 -0.00004 0.00001 -0.00003 0.00004 0.00002 -0.00001 0.00003 -0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00008 0.00036 -0.00031 0.00005 -0.00020 0.00015 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0.00009 -0.00039 -0.00033 0.00037 0.00047 -0.00013 0.00004 -0.00049 0.00001 0.00008 0.00025 0.00011 0.00006 -0.00048 0.00000 0.00047 -0.00065 0.00009 0.00055 0.00004 0.00016 0.00008 -0.00010 -0.00008 -0.00008 0.00020 -0.00020 0.00000 0.00010 -0.00019 0.00009 -0.00004 -0.00005 0.00009 -0.00004 0.00000 0.00004 0.00005 -0.00002 -0.00003 -0.00006 0.00002 0.00003 0.00040 0.00030 -0.00007 0.00115 -0.00077 0.00066 0.00077 0.00076 0.00080 0.00007 -0.00009 -0.00003 0.00008 -0.00008 -0.00002 -0.00006 -0.00010 0.00002 -0.00007 -0.00011 0.00001 -0.00077 0.00066 -0.00076 0.00067 0.00058 -0.00052 0.00066 -0.00043 0.00026 0.00040 0.00016 0.00031 0.00003 0.00005 0.00000 -0.00016 -0.00015 -0.00019 -0.00003 -0.00001 -0.00006 -0.00082 0.00048 -0.00069 0.00061 -0.00076 0.00053 0.00007 -0.00004 0.00013 0.00003 -0.00008 0.00009 -0.00006 -0.00017 0.00000 -0.00002 -0.00006 -0.00021 -0.00003 -0.00007 -0.00022 0.00015 0.00011 -0.00005 -0.00016 -0.00017 -0.00002 -0.00003 -0.00003 0.00011 0.00005 0.00004 0.00019 -0.00082 0.00036 -0.00045 0.00072 -0.00068 0.00049 0.00010 -0.00005 0.00023 0.00008 -0.00003 -0.00018 -0.00009 -0.00005 -0.00025 -0.00022 -0.00001 0.00002 0.00005 0.00005 0.00002 0.00002 -0.00003 -0.00007 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00005 0.00001 0.00001 -0.00002 2.68943 2.77073 2.65956 2.83701 2.32792 2.38366 2.36095 2.34871 2.77037 2.81047 2.60017 2.68102 2.69354 2.95421 2.89462 2.08333 2.93124 2.08723 2.08234 2.92751 2.08281 2.08623 2.08306 2.09078 2.93542 2.89181 2.08531 2.08425 2.90139 2.08518 2.08377 2.85130 2.08748 2.08720 2.68029 2.67803 2.66801 2.07229 2.67150 2.07276 2.67462 2.07051 2.67209 2.07060 2.07086 1.95689 1.99538 1.98289 2.10224 2.19805 2.10258 2.14682 2.03372 1.79893 1.94951 1.95267 1.90694 1.97050 1.88524 1.80050 1.88909 1.96013 1.93693 1.97725 1.89731 1.82006 1.95904 1.91937 1.95480 1.92277 1.88759 1.80040 1.92801 1.91903 1.97384 1.95908 1.88290 2.14630 1.85773 2.27733 2.17504 1.92671 2.18143 1.85286 1.96508 1.97649 1.89049 1.90421 1.87271 1.86074 1.96898 1.97175 1.89306 1.89406 1.87295 2.17852 2.26023 1.84436 2.19777 2.25331 1.83211 1.87810 1.88511 1.88084 1.95844 1.96774 1.89041 2.09977 2.10653 2.07687 2.10458 2.08324 2.09537 2.10478 2.08507 2.09334 2.09524 2.09337 2.09456 2.09458 2.09355 2.09505 2.09031 2.09644 2.09643 -1.33930 1.79002 -0.17997 2.90284 -0.00565 3.13449 2.90191 -1.26341 0.77536 -0.25333 1.79190 -2.37537 2.88551 -1.35245 0.76347 -0.13454 -2.24887 1.95810 3.00998 0.89566 -1.18056 -3.13531 0.00482 0.00317 -3.13989 0.01322 -3.13995 -3.11687 0.01315 -0.02134 3.11805 3.10843 -0.03537 0.53376 -1.51972 2.66883 -1.54133 2.68838 0.59374 2.64369 0.59021 -1.50443 2.81090 -0.39554 -1.49338 1.58337 0.65632 -2.55012 -0.62593 -2.74567 1.43532 1.39364 -0.72609 -2.82830 -2.74948 1.41397 -0.68823 0.47020 2.55311 -1.59468 2.59275 -1.60753 0.52786 -1.58871 0.49420 2.62959 -0.03502 2.04107 -2.11393 2.03071 -2.17638 -0.04820 -2.12400 -0.04791 2.08028 -3.13895 0.01496 1.02982 -2.09945 -1.00341 2.15050 -3.10231 0.04159 1.05593 -2.08336 -0.97350 2.17040 -1.40161 1.74490 2.81020 -0.32647 0.66998 -2.46669 -3.14042 0.00388 -0.00367 3.14063 3.13762 -0.00549 0.00089 3.14097 0.00436 3.14010 -3.13996 -0.00422 0.00120 -3.13849 -3.13887 0.00463 -0.00222 3.13618 -3.13796 0.00044 -0.00054 -3.13894 3.13915 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000371 0.000121 0.006197 0.001854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.172205e-06 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 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 15 16 16 16 19 19 19 20 20 21 21 22 22 23 23 24 24 25 8 13 14 19 13 14 17 18 9 12 14 17 18 10 13 26 11 27 28 12 29 30 31 32 16 17 33 34 18 35 36 20 37 38 21 22 23 39 24 40 25 41 25 42 43 1.4229 1.4657 1.4077 1.5017 1.2311 1.2613 1.2492 1.2431 1.4659 1.4869 1.3758 1.419 1.4256 1.5631 1.5319 1.1023 1.5509 1.1045 1.1017 1.5487 1.1019 1.1039 1.1022 1.1062 1.553 1.5297 1.1033 1.1029 1.5348 1.1033 1.1026 1.5087 1.1045 1.1042 1.4181 1.4169 1.4116 1.0965 1.4133 1.0967 1.415 1.0955 1.4137 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 8 14 9 9 12 1 1 17 7 7 7 10 10 13 9 9 9 11 11 27 10 10 10 12 12 29 7 7 7 11 11 31 1 1 3 2 2 4 16 16 16 17 17 33 15 15 15 18 18 35 5 5 8 6 6 8 2 2 2 20 20 37 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 19 12 14 14 17 18 18 10 13 26 13 26 26 11 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 3 9 9 4 7 7 17 33 34 33 34 34 18 35 36 35 36 36 8 15 15 8 16 16 20 37 38 37 38 38 21 22 22 23 39 39 24 40 40 25 41 41 25 42 42 24 43 43 112.119 114.3514 113.6168 120.4883 125.8947 120.4895 122.9757 116.5313 103.0629 111.6863 111.8892 109.2763 112.8967 108.0157 103.1543 108.2411 112.3016 110.9802 113.2956 108.7064 104.2938 112.2442 109.9789 111.9906 110.1552 108.1553 103.1516 110.4714 109.9443 113.0907 112.2482 107.8897 122.9845 106.4633 130.4432 124.6284 110.3897 124.9817 106.1834 112.6099 113.2235 108.2905 109.1106 107.2961 106.6409 112.8137 112.9686 108.4501 108.5151 107.3088 124.8477 129.5017 105.6473 125.9599 129.0997 104.9403 107.6047 107.9998 107.7598 112.216 112.7479 108.3169 120.2962 120.7069 118.9964 120.5776 119.3715 120.0507 120.5972 119.4687 119.934 120.0509 119.9411 120.0072 120.0081 119.9525 120.0392 119.7694 120.1159 120.1145 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 8 8 19 19 14 14 14 12 12 12 14 14 14 9 9 9 14 14 14 9 9 12 12 1 1 18 18 1 1 17 17 7 7 7 13 13 13 26 26 26 7 7 10 10 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 17 17 17 33 33 33 34 34 34 16 16 33 33 34 34 15 15 35 35 36 36 2 2 37 37 38 38 19 19 22 22 19 19 21 21 20 20 39 39 20 20 40 40 21 21 41 41 22 22 42 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 8 8 13 13 14 14 19 19 19 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 17 18 3 9 4 7 20 37 38 10 13 26 10 13 26 11 31 32 11 31 32 2 4 2 4 5 15 5 15 6 16 6 16 11 27 28 11 27 28 11 27 28 1 3 1 3 1 3 12 29 30 12 29 30 12 29 30 7 31 32 7 31 32 7 31 32 18 35 36 18 35 36 18 35 36 5 8 5 8 5 8 6 8 6 8 6 8 21 22 21 22 21 22 23 39 23 39 24 40 24 40 25 41 25 41 25 42 25 42 24 43 24 43 23 43 23 -76.7591 102.543 -10.3074 166.2548 -0.2796 179.5552 166.2232 -72.4318 44.3791 -14.5188 102.6734 -136.0969 165.3228 -77.4851 43.7447 -7.7051 -128.8449 112.1899 172.4635 51.3236 -67.6416 -179.5959 0.2382 0.2249 -179.941 0.7243 -179.8763 -178.6213 0.7781 -1.2372 178.6278 178.0907 -2.0444 30.5804 -87.0764 152.9123 -88.3022 154.0411 34.0297 151.4739 33.8172 -86.1941 161.0992 -22.6903 -85.525 90.6855 37.648 -146.1415 -35.8668 -157.3125 82.2303 79.8482 -41.5976 -162.0547 -157.5301 81.0242 -39.433 26.9412 146.2856 -91.3565 148.5549 -92.1008 30.2572 -91.035 28.3094 150.6674 -1.9972 116.9545 -121.1181 116.3525 -124.6958 -2.7684 -121.699 -2.7473 119.1802 -179.8021 0.8367 59.0303 -120.3309 -57.4519 123.1869 -177.7551 2.3858 60.4871 -119.372 -55.7759 124.365 -80.3013 99.9787 161.0271 -18.6929 38.3875 -141.3324 -179.9357 0.2191 -0.211 179.9438 179.774 -0.3101 0.0505 179.9664 0.2499 179.9147 -179.906 -0.2412 0.071 -179.8218 -179.8446 0.2626 -0.1257 179.6893 -179.7902 0.0248 -0.0337 -179.8487 179.8591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.19169999999974 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6.532917 7.928881 2.134669 6.660056 3.154439 2.984070 2.218026 1.106234 4.341952 2.928405 8.447700 8.838536 7.042122 7.735773 4.255547 4.806723 5.435206 5.260743 6.355337 6.210057 6.704387 3.768283 2.997489 4.032309 2.439336 3.079802 1.785449 0.000000 4.374558 8.761719 4.303848 7.733386 2.849459 4.384387 7.081597 3.084193 6.166918 6.357858 6.720864 7.531200 4.758505 7.753770 1.103334 2.224074 2.148671 3.220252 9.726960 10.641941 10.406099 11.922429 11.480361 12.875348 12.674547 6.670015 7.330941 5.646186 7.470355 5.923017 7.617618 8.584560 0.000000 4.400815 9.571837 5.199646 8.279982 2.854072 4.442570 7.671006 3.111451 6.499728 6.570244 7.263523 8.216448 5.250678 8.408560 1.102905 2.231331 2.158977 3.263187 10.572837 11.637213 11.580066 12.863249 12.739643 13.920717 13.865669 6.783892 7.378216 5.693576 7.942170 6.644497 8.519004 9.184203 1.776886 0.000000 4.382510 9.449473 5.376746 7.742751 4.396265 2.854773 7.844455 3.078396 6.729201 7.310094 8.160882 8.754163 5.393919 8.216452 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8.701365 8.197179 7.428748 1.104243 2.187195 2.758553 3.395547 4.134064 4.585510 4.881861 5.085372 6.589683 7.103635 6.915571 6.318416 4.496009 4.942976 9.246704 10.127065 9.521935 8.651755 1.790469 0.000000 7.570111 3.196489 5.702403 4.578909 9.020544 8.225621 4.967417 8.192776 6.204970 7.183148 6.482157 5.167000 6.257853 4.130143 9.670198 9.455642 8.879527 8.471829 2.739056 2.176823 1.096480 3.435309 2.178282 3.920298 3.442498 6.723780 7.735419 7.991849 7.211878 6.432003 4.412534 5.506908 9.500106 10.733215 10.423275 9.208777 3.783888 2.585979 0.000000 9.006303 3.521628 7.972913 5.191621 10.903836 10.289112 5.611518 10.134883 6.955264 7.699004 7.231297 5.703353 7.864860 4.707545 12.140858 11.973856 10.978784 10.663299 2.748245 2.177013 3.436407 1.096738 3.919860 2.178835 3.441703 7.058707 7.635560 8.775355 7.614723 7.815600 5.525649 5.197511 12.265282 13.075317 12.810797 12.057151 2.445804 3.697236 4.340559 0.000000 9.924845 5.217795 7.910623 6.986637 11.072814 10.653309 7.083398 10.507928 8.418976 9.168898 8.195016 6.896014 8.546161 6.394791 11.800802 11.697323 11.046055 10.830733 4.713870 3.448330 2.176328 3.918660 1.095542 3.440290 2.180155 9.017845 9.673780 10.002742 8.706538 8.111710 5.981302 7.044572 11.490987 12.857872 12.705569 11.374137 5.581232 4.849590 2.507445 5.015397 0.000000 11.062883 5.425338 9.680649 7.404031 12.659373 12.319461 7.552411 12.087491 8.989635 9.582408 8.804390 7.310877 9.788173 6.784331 13.902611 13.816953 12.799397 12.622618 4.719553 3.448842 3.919366 2.178055 3.440730 1.095554 2.179315 9.272722 9.597518 10.643492 9.048089 9.252797 6.848889 6.809222 13.869986 14.873941 14.731603 13.786357 4.775016 5.523258 5.015842 2.507607 4.347084 0.000000 11.453103 6.074012 9.658323 8.113383 12.735441 12.477707 8.151117 12.249516 9.598860 10.212007 9.219291 7.810525 10.073373 7.446875 13.758643 13.701670 12.831584 12.697729 5.445934 3.937273 3.441663 3.441908 2.181459 2.180250 1.095707 10.090482 10.479644 11.174886 9.529718 9.381464 7.039827 7.596822 13.537166 14.782073 14.689852 13.496529 5.953522 5.957132 4.348120 4.347486 2.512690 2.511878 0.000000 0.4766173 0.0844743 0.0797583 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= 267 267 267 267 267 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 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= 17391 NPrTT= 89832 LenC2= 13609 LenP2D= 41777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.12D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 263 263 263 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1217.28833976815 -1215.88888875737 1.399451010785 -1217.08633131583 -1.197442558467 -1217.83814591785 -0.751814602013 -1217.84437567457 -0.006229756720 -1217.90053522911 -0.056159554538 -1217.90521140364 -0.004676174531 -1217.90580433250 -0.000592928866 -1217.90585588408 -0.000051551583 -1217.90586996656 -0.000014082478 -1217.90597790598 -0.000107939416 -1217.90597392811 0.000003977867 -1217.90597914624 -0.000005218132 -1217.90597916554 -0.000000019296 -1217.90597924293 -0.000000077388 -1217.90597925195 -0.000000009023 -1217.90597925237 -0.000000000422 -1217.90597925241 -0.000000000035 -1217.90597925244 -0.000000000035 -1217.90597925 19 1.214248162437e+03 -7.165519715985e+03 2.574444084379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.91420798e-04 -6.50417992e-01 -6.76049913e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028128942 0.003248963 0.026019093 -0.004638171 -0.029065620 -0.019632480 0.007282676 0.013401758 -0.025184501 0.019158962 0.032918066 0.029074193 0.002560063 -0.047118806 -0.001109402 -0.031354086 0.014633588 0.025034518 -0.014426522 0.001132974 0.003683142 -0.019340643 -0.023954449 0.018285360 -0.008613593 0.012893666 0.017333383 0.003885463 -0.014066390 0.001268169 0.003349123 -0.001658690 -0.009189042 -0.015959291 -0.001852741 -0.004938313 -0.028106656 -0.010951965 -0.007368528 0.015591418 -0.030923265 -0.015663983 0.006149150 0.012113255 -0.002256904 0.012098793 0.002256836 -0.007073806 0.029653971 0.007789564 -0.024835574 0.009874525 0.040336447 -0.010119965 -0.015059250 0.022118791 0.007950284 0.022367235 0.000995574 0.008230010 -0.000137137 0.005869630 -0.011421114 -0.006887383 -0.006582325 0.008370709 -0.002151878 0.004788270 -0.011562487 -0.008420411 -0.006662550 0.006736253 -0.011779036 -0.001745271 -0.004892395 0.005016310 0.000657885 0.005325899 0.000081270 -0.001315453 0.005921256 0.005766207 0.000044811 0.001498016 -0.001691306 -0.005163687 -0.000486164 0.001769975 0.001423646 -0.004627314 -0.003773726 0.000605812 -0.004269742 -0.008402061 -0.006318136 -0.000724993 0.002844138 -0.004397983 -0.004941695 0.005839781 -0.003932794 -0.001985785 -0.000548108 0.006685584 0.002838372 -0.003487620 0.006154357 -0.000107363 0.002386652 0.000848392 0.006067609 0.004575104 0.004734891 -0.000223868 0.005849467 0.003022430 -0.001758089 0.003300790 -0.001619002 0.005822150 -0.001655389 0.002592681 -0.005958151 -0.004836344 -0.003229529 0.003397133 -0.006261405 -0.000709216 -0.002523890 0.047118806 0.012995004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1217.93907433630 -1217.93907476652 -0.000000430225 -1217.93920545905 -0.000130692524 -1217.93920558184 -0.000000122796 -1217.93920570882 -0.000000126980 -1217.93920592191 -0.000000213087 -1217.93920593183 -0.000000009920 -1217.93920593203 -0.000000000195 -1217.93920593218 -0.000000000156 -1217.93920593218 0.000000000005 -1217.93920593 10 1.212362817273e+03 -7.081091227262e+03 2.533611678830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -18.862707 -18.797433 -18.795452 -18.779398 -18.774878 -18.739882 -14.114523 -14.039175 -10.052768 -10.041252 -10.038774 -10.036747 -9.974682 -9.953474 -9.944040 -9.942611 -9.939793 -9.921631 -9.919165 -9.912141 -9.911416 -9.910916 -9.910584 -9.910331 -9.909577 -1.067046 -1.002569 -0.998889 -0.982017 -0.972893 -0.919860 -0.881498 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105.841457 105.841058 1.212362817273D+03 PT20604.400S 2017-07-30T09:27:21.000+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 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.155633 -0.263313 -0.184329 -0.262464 -0.173216 -0.152065 -0.184449 -0.065782 -0.250125 -0.480664 -0.475196 -0.362717 0.298705 0.290852 -0.517719 -0.518179 0.175824 0.181095 -0.417185 0.485299 -0.404372 -0.405842 -0.231510 -0.231824 -0.238178 0.315478 0.242952 0.265618 0.241118 0.250457 0.256512 0.229820 0.276853 0.270834 0.270983 0.277800 0.225513 0.230797 0.244958 0.242229 0.233252 0.232659 0.235153 0.00000 -18.73988 -14.11452 -14.03918 -10.05277 -10.04125 -10.03877 -10.03675 -9.97468 -9.95347 -9.94404 -9.94261 -9.93979 -9.92163 -9.91916 -9.91214 -9.91142 -9.91092 -9.91058 -9.91033 -9.90958 -1.06705 -1.00257 -0.99889 -0.98202 -0.97289 -0.91986 -0.88150 -0.86506 -0.78211 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0.82055 0.26227 0.78131 0.79474 0.81990 0.05873 0.11717 0.07343 1.17447 0.81432 0.79911 0.13646 0.81526 0.84940 0.82038 0.07113 0.09711 0.12300 1.17422 0.81425 0.72566 0.65344 0.91977 0.84921 0.92553 0.19325 0.05826 0.18635 1.17422 0.81425 0.72628 0.65098 0.90254 0.90494 0.88543 0.17473 0.12588 0.14101 1.17459 0.81412 0.80042 0.22255 0.80600 0.87523 0.78682 0.12024 0.05413 0.11806 1.17459 0.81414 0.80022 0.22431 0.82715 0.81159 0.82941 0.11917 0.08809 0.10640 1.17440 0.81408 0.74376 0.69990 0.82476 0.84376 0.92632 0.06618 0.15090 0.17108 1.17438 0.81399 0.75657 0.39062 0.88999 0.81616 0.88412 -0.14064 0.08549 -0.14622 1.17441 0.81404 0.75462 0.55575 0.91584 0.80514 0.88476 0.16860 0.22238 0.07966 1.17441 0.81406 0.75486 0.54784 0.89938 0.80044 0.90556 0.06171 0.22309 0.22051 1.17442 0.81416 0.75643 0.51565 0.89453 0.80416 0.90519 -0.01087 0.19962 0.17092 1.17442 0.81415 0.75599 0.51773 0.91315 0.80534 0.88521 0.12634 0.20559 0.02741 1.17443 0.81417 0.75684 0.53009 0.91352 0.79597 0.88957 0.11884 0.16477 0.07472 0.50814 0.17664 0.51303 0.24757 0.50955 0.21443 0.51319 0.25037 0.51273 0.23756 0.51321 0.23124 0.51429 0.25256 0.50577 0.22285 0.50643 0.22438 0.50639 0.22431 0.50608 0.22235 0.51407 0.26153 0.50939 0.24856 0.51509 0.24525 0.51584 0.25070 0.51590 0.25607 0.51600 0.25620 0.51583 0.25410 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 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.196370 -0.299349 -0.169154 -0.290414 -0.201930 -0.165791 -0.186983 -0.126534 -0.207426 -0.467698 -0.471302 -0.345666 0.283397 0.299348 -0.499952 -0.500269 0.227850 0.204928 -0.415143 0.475543 -0.375192 -0.401865 -0.224208 -0.225316 -0.232925 0.315227 0.239400 0.276019 0.236443 0.249718 0.255553 0.233154 0.271382 0.269186 0.269296 0.271566 0.224400 0.242051 0.239661 0.233461 0.228030 0.227800 0.230074 0.00000 3.06091288e-01 -8.68640266e-01 -1.05316378e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7780 -2.2079 -2.6769 3.5561 -104.8706 -142.9576 -145.4576 10.7307 -7.5804 -15.6801 26.2246 -11.8623 -14.3623 10.7307 -7.5804 -15.6801 109.0675 -40.7488 -18.6725 5.0091 73.9954 -58.2126 -20.4653 -3.9718 -20.7478 -28.0677 -12125.5878 -1965.1420 -1019.1376 572.3170 -14.6764 -192.0951 -56.5039 74.8963 -46.8414 -2875.5946 -2461.1984 -512.2060 -303.8601 -22.8063 -77.5610 0 -1217.9392059 5.475E-9 2.636E-4 19.4973687,-8.8193499,-10.6780188,7.9780203,-5.6358185,-11.6577728 C01 [X(C17H18N2O6)] 0.3060913 -0.8686403 -1.0531638 @ 0.000192020 -0.000024232 -0.000418100 0.000042316 -0.000442400 0.000366407 0.000105382 -0.000345579 -0.000326807 -0.000050220 -0.000009338 0.000062886 0.000077285 0.000058321 0.000124993 0.000222615 -0.000011341 0.000400547 0.000105742 -0.000112492 0.000155919 0.000448807 -0.000261131 0.000257905 0.000337671 -0.000359342 -0.000584567 -0.000179098 -0.000155850 0.000349375 0.000057236 0.000218233 -0.000030876 -0.000012106 -0.000064264 -0.000200504 -0.000520601 0.000890568 0.001054946 -0.000262454 0.000708528 -0.000351050 -0.000101373 -0.000258848 -0.000383166 0.000328575 0.000047021 0.000574678 -0.000351686 0.000522308 0.000191212 -0.000886415 -0.000291233 -0.001039006 0.000216202 0.000388179 0.000017388 -0.000060470 -0.000127763 0.000087890 0.000220657 0.000018467 -0.000116135 0.000104252 0.000077567 0.000010914 0.000052656 0.000094528 -0.000140532 -0.000102554 -0.000030221 0.000099559 -0.000060599 -0.000058791 -0.000020810 -0.000033102 0.000033960 0.000154572 -0.000000060 -0.000017849 -0.000040338 0.000095211 0.000047717 -0.000014208 -0.000047497 -0.000184723 -0.000118883 0.000033147 -0.000045027 -0.000072992 -0.000072701 -0.000011176 -0.000050566 -0.000054286 -0.000076059 0.000091056 0.000163250 -0.000081329 -0.000120429 0.000064621 -0.000015790 0.000016824 0.000140846 0.000130100 -0.000098296 -0.000045272 0.000040458 0.000073961 -0.000077257 -0.000320221 0.000051191 0.000075807 0.000027759 0.000070773 0.000049692 0.000067225 -0.000067165 -0.000044064 -0.000043120 0.000095576 -0.000015618 0.000036120 -0.000095366 -0.000063923 -0.000051820 0.000036528 -0.000092633 -0.000007121 -0.000055305 328.19169999999974 AuxInfo=1/0/N:25,23,24,11,21,22,10,15,16,12,19,20,9,17,18,13,14,7,8,5,6,3,4,2,1/E:(2,3)(5,6)(8,9)(14,15)(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,12.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:43OOO1O1O1O1NNCCCCC3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7;s9;s10;s7s11;s1s3s9;s2s4s7;;s15;s5s8s15;s6s8s16;s2;s19;s20;s20;s21;s22;s23s24;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000102998 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H18N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.19169999999974 0 1 AuxInfo=1/0/N:25,23,24,11,21,22,10,15,16,12,19,20,9,17,18,13,14,7,8,5,6,3,4,2,1/E:(2,3)(5,6)(8,9)(14,15)(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,12.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:43OOO1O1O1O1NNCCCCC3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7;s9;s10;s7s11;s1s3s9;s2s4s7;;s15;s5s8s15;s6s8s16;s2;s19;s20;s20;s21;s22;s23s24;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30531.inp" -scrdir="/scratch/" chk=000102998-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 000102998 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001071 0.000268 0.096755 0.026361 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.931691e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2117.1775148461 286 672 286 91 91 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 0 328.19169999999974 AuxInfo=1/0/N:25,23,24,11,21,22,10,15,16,12,19,20,9,17,18,13,14,7,8,5,6,3,4,2,1/E:(2,3)(5,6)(8,9)(14,15)(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,12.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:43OOO1O1O1O1NNCCCCC3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7;s9;s10;s7s11;s1s3s9;s2s4s7;;s15;s5s8s15;s6s8s16;s2;s19;s20;s20;s21;s22;s23s24;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.637670 0.000000 2.372468 4.461070 0.000000 4.110828 2.364392 3.707435 0.000000 2.861865 7.426846 3.407564 6.550490 0.000000 2.936181 7.130183 3.903100 5.165681 4.715446 0.000000 3.694450 2.285637 2.937300 2.339553 5.332669 5.851500 0.000000 1.422890 6.695376 2.695064 5.200963 2.366411 2.378928 4.861227 0.000000 2.401554 3.671905 2.511756 2.851986 4.196857 4.933185 1.465935 3.686434 0.000000 3.145902 4.603567 3.345202 4.314207 3.896365 6.014726 2.372348 4.264601 1.563094 0.000000 4.224832 4.220247 3.496374 4.691428 4.493820 6.909757 2.378520 5.147750 2.439676 1.550925 0.000000 4.683380 2.740476 3.630261 3.719353 5.618981 7.057008 1.486911 5.731418 2.471101 2.447440 1.548723 0.000000 1.465699 4.392613 1.231107 3.299437 3.259991 3.746376 2.480959 2.396544 1.531855 2.524037 3.179166 3.411425 0.000000 4.311258 1.407711 3.493984 1.261278 6.348768 5.876600 1.375836 5.436775 2.467484 3.681502 3.721599 2.550032 3.186462 0.000000 3.715677 8.638633 4.225823 7.378393 2.516268 3.694688 6.846568 2.350467 5.771234 6.010076 6.620466 7.440053 4.409469 7.508923 0.000000 3.728464 8.567183 4.378789 7.012802 3.691945 2.511536 6.990853 2.348712 5.960462 6.558341 7.278557 7.841108 4.539445 7.389153 1.552960 0.000000 2.467228 7.475460 3.200919 6.300304 1.249187 3.599909 5.520041 1.419037 4.366945 4.496645 5.195741 6.078406 3.136896 6.317833 1.529727 2.464948 0.000000 2.503052 7.319551 3.476581 5.593201 3.600454 1.243145 5.776309 1.425643 4.737331 5.559551 6.407669 6.798279 3.397926 6.071837 2.476404 1.534839 2.419391 0.000000 6.628320 1.501691 5.496142 2.763438 8.649888 7.638259 3.653038 7.630026 4.908544 6.003596 5.715579 4.241795 5.489556 2.445408 9.596221 9.321604 8.548097 8.032443 0.000000 7.884183 2.429322 6.461165 4.221110 9.647606 8.910701 4.700762 8.816231 6.081703 6.998356 6.418095 4.893010 6.629829 3.706559 10.634642 10.436395 9.617901 9.240948 1.508675 0.000000 8.200947 3.182847 6.450345 4.908001 9.712300 9.042911 5.240645 8.950342 6.593122 7.490403 6.744354 5.315451 6.874635 4.371190 10.537469 10.359414 9.650832 9.307829 2.538835 1.418100 0.000000 8.979928 3.369559 7.685787 5.238836 10.744085 10.161428 5.593906 10.006237 7.001172 7.772996 7.159932 5.615330 7.747378 4.687255 11.889054 11.733222 10.797497 10.498413 2.543004 1.416901 2.442674 0.000000 9.509839 4.438634 7.649860 6.305957 10.840804 10.371894 6.466006 10.221145 7.853955 8.623639 7.721298 6.323002 8.143785 5.702745 11.695203 11.576056 10.836311 10.595472 3.838480 2.457664 1.411566 2.823124 0.000000 10.192875 4.577178 8.721094 6.569113 11.778513 11.363656 6.758893 11.161338 8.202935 8.873856 8.090848 6.580873 8.896660 5.951345 12.930678 12.824208 11.873280 11.659010 3.842850 2.458400 2.823820 1.413336 2.446901 0.000000 10.432760 5.014896 8.707260 7.025012 11.824635 11.460669 7.139642 11.260472 8.582700 9.260617 8.346805 6.896307 9.074167 6.381721 12.843865 12.754608 11.892930 11.705034 4.350234 2.841569 2.448530 2.448388 1.415028 1.413702 0.000000 2.444785 4.026799 3.277844 2.693568 4.723647 4.769228 2.137511 3.858840 1.102320 2.235874 3.391969 3.320242 2.146202 2.707403 6.117696 6.124858 4.753538 4.767062 5.067350 6.388548 7.060187 7.240989 8.376538 8.532425 9.039675 0.000000 3.849550 4.877821 4.362741 4.619979 4.756615 6.702725 2.829332 5.074985 2.178087 1.104521 2.202729 2.862418 3.427662 4.017178 6.898941 7.406880 5.372440 6.340035 6.232263 7.247361 7.912680 7.857448 9.032597 8.987476 9.525845 2.413804 0.000000 2.846607 5.590662 3.423697 5.079436 2.985504 5.765663 3.319234 3.740807 2.227966 1.101655 2.229442 3.419755 2.621321 4.588166 5.253314 5.962734 3.728534 5.129789 6.967971 7.982895 8.389714 8.818878 9.525599 9.909522 10.233465 2.782246 1.792794 0.000000 5.160707 4.938666 4.559848 5.639126 5.102035 7.931567 3.309571 6.060473 3.409047 2.216658 1.101944 2.211542 4.233224 4.612222 7.394238 8.178130 5.964337 7.376373 6.436352 7.008941 7.365029 7.589731 8.222707 8.428504 8.721983 4.243064 2.473245 2.742275 0.000000 4.142635 4.644707 3.019905 5.064185 3.931824 6.654795 2.892366 4.791619 2.860422 2.189518 1.103928 2.189838 3.046315 4.151377 5.967396 6.724689 4.648162 6.029027 6.099146 6.731378 6.837170 7.605126 7.776799 8.464295 8.543564 3.924445 3.094314 2.462937 1.786344 0.000000 5.257604 2.636224 3.718643 4.046593 6.017605 7.377326 2.138284 6.140491 3.265021 3.377883 2.225416 1.102246 3.855285 2.836803 7.673078 8.067209 6.429264 7.114336 4.051876 4.431509 4.601296 5.234107 5.507891 6.050716 6.172715 4.179928 3.925616 4.228319 2.806697 2.414122 0.000000 5.507886 2.838498 4.687875 4.108061 6.532917 7.928881 2.134668 6.660056 3.154438 2.984070 2.218026 1.106234 4.341952 2.928404 8.447700 8.838536 7.042121 7.735773 4.255547 4.806722 5.435206 5.260743 6.355337 6.210057 6.704388 3.768283 2.997489 4.032309 2.439336 3.079802 1.785449 0.000000 4.374558 8.761719 4.303848 7.733386 2.849459 4.384386 7.081597 3.084193 6.166918 6.357858 6.720864 7.531200 4.758505 7.753770 1.103334 2.224074 2.148672 3.220251 9.726960 10.641941 10.406098 11.922430 11.480362 12.875348 12.674548 6.670014 7.330941 5.646186 7.470356 5.923017 7.617619 8.584560 0.000000 4.400815 9.571838 5.199646 8.279982 2.854072 4.442570 7.671007 3.111451 6.499728 6.570244 7.263523 8.216448 5.250678 8.408560 1.102905 2.231331 2.158977 3.263187 10.572837 11.637212 11.580065 12.863249 12.739644 13.920717 13.865670 6.783892 7.378216 5.693576 7.942170 6.644496 8.519004 9.184203 1.776886 0.000000 4.382510 9.449473 5.376745 7.742751 4.396264 2.854773 7.844455 3.078396 6.729201 7.310094 8.160882 8.754163 5.393919 8.216451 2.226593 1.103324 3.215787 2.155209 10.162860 11.337729 11.316380 12.619720 12.560704 13.750500 13.725557 6.757744 8.073699 6.662024 9.035205 7.669347 9.049641 9.713854 3.005783 2.416148 0.000000 4.426287 8.701119 4.581061 7.233434 4.427524 2.830696 7.342215 3.112932 6.481192 7.185174 7.743053 8.181704 4.987026 7.620892 2.227976 1.102630 3.246019 2.155541 9.353105 10.383084 10.174958 11.730325 11.340917 12.758995 12.583608 6.719367 8.097754 6.680821 8.681595 7.108323 8.270364 9.218200 2.407921 2.984734 1.776800 0.000000 6.923601 2.121313 6.134655 2.888862 9.135009 7.955239 4.018660 8.033235 5.164917 6.256506 6.152759 4.703725 5.927650 2.794260 10.132615 9.808456 9.032137 8.432974 1.104470 2.180825 3.448325 2.681647 4.622837 4.083424 4.877678 5.109295 6.308240 7.251802 6.819985 6.685240 4.728999 4.533982 10.365137 11.066782 10.578225 9.918171 0.000000 6.327080 2.118028 5.171543 2.502112 8.450861 6.940120 3.888572 7.202450 4.962617 6.238973 6.070019 4.712008 5.263907 2.583436 9.117633 8.701365 8.197179 7.428748 1.104243 2.187195 2.758553 3.395547 4.134064 4.585510 4.881861 5.085372 6.589683 7.103635 6.915571 6.318416 4.496009 4.942975 9.246704 10.127065 9.521935 8.651754 1.790469 0.000000 7.570111 3.196489 5.702403 4.578909 9.020544 8.225621 4.967417 8.192775 6.204970 7.183148 6.482156 5.167000 6.257853 4.130144 9.670197 9.455642 8.879527 8.471829 2.739056 2.176823 1.096480 3.435309 2.178283 3.920298 3.442498 6.723780 7.735419 7.991849 7.211878 6.432002 4.412534 5.506908 9.500106 10.733215 10.423275 9.208777 3.783888 2.585979 0.000000 9.006303 3.521628 7.972913 5.191621 10.903836 10.289112 5.611518 10.134883 6.955264 7.699004 7.231297 5.703352 7.864860 4.707545 12.140858 11.973856 10.978783 10.663299 2.748245 2.177013 3.436407 1.096738 3.919860 2.178835 3.441703 7.058707 7.635560 8.775355 7.614723 7.815600 5.525649 5.197511 12.265282 13.075317 12.810797 12.057151 2.445805 3.697236 4.340559 0.000000 9.924846 5.217796 7.910623 6.986637 11.072814 10.653309 7.083398 10.507928 8.418976 9.168898 8.195016 6.896015 8.546161 6.394792 11.800802 11.697323 11.046055 10.830734 4.713871 3.448330 2.176329 3.918660 1.095542 3.440290 2.180156 9.017846 9.673780 10.002743 8.706538 8.111710 5.981302 7.044572 11.490987 12.857873 12.705569 11.374137 5.581233 4.849590 2.507445 5.015397 0.000000 11.062884 5.425338 9.680650 7.404031 12.659373 12.319461 7.552411 12.087491 8.989636 9.582409 8.804390 7.310877 9.788174 6.784332 13.902612 13.816954 12.799397 12.622619 4.719554 3.448842 3.919367 2.178055 3.440730 1.095554 2.179315 9.272722 9.597519 10.643493 9.048089 9.252798 6.848889 6.809223 13.869987 14.873941 14.731603 13.786358 4.775016 5.523258 5.015843 2.507607 4.347084 0.000000 11.453103 6.074012 9.658323 8.113382 12.735441 12.477707 8.151117 12.249515 9.598860 10.212007 9.219291 7.810525 10.073373 7.446875 13.758643 13.701670 12.831583 12.697730 5.445934 3.937273 3.441664 3.441909 2.181458 2.180251 1.095707 10.090482 10.479644 11.174886 9.529718 9.381463 7.039827 7.596822 13.537166 14.782072 14.689852 13.496529 5.953523 5.957132 4.348120 4.347486 2.512690 2.511878 0.000000 C17H18N2O6 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 0 328.19169999999974 AuxInfo=1/0/N:25,23,24,11,21,22,10,15,16,12,19,20,9,17,18,13,14,7,8,5,6,3,4,2,1/E:(2,3)(5,6)(8,9)(14,15)(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,12.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:43OOO1O1O1O1NNCCCCC3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7;s9;s10;s7s11;s1s3s9;s2s4s7;;s15;s5s8s15;s6s8s16;s2;s19;s20;s20;s21;s22;s23s24;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4766173 0.0844743 0.0797583 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= 17391 NPrTT= 89832 LenC2= 13609 LenP2D= 41777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.12D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 263 263 263 263 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1217.35102718997 -1215.79913874274 1.551888447232 -1216.99587738470 -1.196738641963 -1217.86525959703 -0.869382212332 -1217.86885552523 -0.003595928201 -1217.93131817347 -0.062462648235 -1217.93799268274 -0.006674509269 -1217.93901702906 -0.001024346321 -1217.93905334922 -0.000036320167 -1217.93911291140 -0.000059562180 -1217.93921681482 -0.000103903416 -1217.93920882402 0.000007990803 -1217.93921817128 -0.000009347265 -1217.93921842983 -0.000000258544 -1217.93921848121 -0.000000051382 -1217.93921849080 -0.000000009596 -1217.93921849171 -0.000000000909 -1217.93921849179 -0.000000000076 -1217.93921849178 0.000000000006 -1217.93921849 19 1.212362738532e+03 -7.081091190898e+03 2.533611719028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035081. 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= 41041 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= 1.77D-14 1.00D-09 XBig12= 3.29D+02 6.25D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.82D+02 3.85D+00. 129 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 6.84D-01 1.00D-01. 129 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 5.06D-04 1.82D-03. 97 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 9.00D-08 2.12D-05. 16 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 1.10D-11 2.25D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 2.47D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 632 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.453 -12.986 187.163 -2.742 0.106 179.392 396.888 -27.096 352.238 -13.667 9.978 367.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4382.400S 2017-07-30T09:45:47.000+02:00 -18.86270 -18.79743 -18.79545 -18.77939 -18.77488 -18.73988 -14.11452 -14.03918 -10.05277 -10.04125 -10.03878 -10.03675 -9.97468 -9.95347 -9.94404 -9.94261 -9.93980 -9.92163 -9.91916 -9.91214 -9.91142 -9.91092 -9.91058 -9.91033 -9.90958 -1.06704 -1.00257 -0.99889 -0.98202 -0.97289 -0.91986 -0.88150 -0.86506 -0.78211 -0.74978 -0.73579 -0.70545 -0.70011 -0.67841 -0.66004 -0.63371 -0.62247 -0.59184 -0.58710 -0.55429 -0.55067 -0.53358 -0.51714 -0.49240 -0.48584 -0.47929 -0.46470 -0.46249 -0.44311 -0.43287 -0.43051 -0.42509 -0.41603 -0.41410 -0.40850 -0.40484 -0.39417 -0.39162 -0.38811 -0.38166 -0.37812 -0.37688 -0.37636 -0.37425 -0.36982 -0.36434 -0.35906 -0.34106 -0.32952 -0.32712 -0.32535 -0.32148 -0.31459 -0.31096 -0.30271 -0.30181 -0.29624 -0.27113 -0.25501 -0.25231 -0.24557 -0.23303 -0.22953 -0.22869 -0.21883 -0.21251 -0.08306 -0.07525 -0.04991 -0.04150 -0.03510 -0.02223 -0.00417 0.05324 0.06413 0.07225 0.08105 0.08122 0.09220 0.09417 0.09810 0.09944 0.10390 0.10975 0.11389 0.11924 0.12463 0.12814 0.13069 0.13550 0.13584 0.13949 0.14156 0.14642 0.15111 0.16094 0.16838 0.17442 0.18442 0.18970 0.19212 0.19653 0.20340 0.21362 0.21766 0.21954 0.22174 0.22846 0.23064 0.23499 0.23844 0.24682 0.24819 0.25732 0.26196 0.26876 0.27156 0.27841 0.28714 0.28821 0.29173 0.29997 0.30468 0.31741 0.32018 0.32626 0.33145 0.33373 0.33766 0.33880 0.34251 0.35228 0.36239 0.36319 0.36585 0.36768 0.37084 0.37378 0.38238 0.38502 0.39292 0.40092 0.40281 0.40858 0.41103 0.42160 0.42302 0.43147 0.43507 0.44780 0.45050 0.45940 0.46860 0.47593 0.47661 0.48969 0.49830 0.50176 0.50568 0.51598 0.52960 0.55381 0.56053 0.56589 0.57824 0.59637 0.60578 0.61730 0.62277 0.64639 0.65489 0.65757 0.66051 0.68088 0.69598 0.70906 0.71196 0.72409 0.73943 0.74942 0.75454 0.77260 0.78522 0.80284 0.81604 0.82982 0.83770 0.84994 0.86499 0.87596 0.88971 0.89524 0.90013 0.90435 0.90809 0.91453 0.92222 0.93263 0.94847 0.96232 0.97019 0.97722 0.99242 0.99381 1.00713 1.01439 1.02937 1.03461 1.04091 1.06754 1.09483 1.09828 1.10651 1.10857 1.13398 1.14818 1.16038 1.17575 1.18948 1.21758 1.25330 1.27497 1.28891 1.32259 1.33240 1.35527 1.38771 1.43775 1.48830 1.52687 1.62945 1.66416 1.67120 1.71478 1.73526 1.76653 22.30727 22.32000 22.36637 22.40824 22.42363 22.51227 22.52043 22.54580 22.54897 22.59284 22.59699 22.61085 22.62668 22.65152 22.65407 22.66736 22.77316 31.40393 31.51569 41.48764 41.50090 41.52139 41.52529 41.53013 41.56649 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 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.196394 -0.299379 -0.169179 -0.290442 -0.201929 -0.165793 -0.187024 -0.126531 -0.207424 -0.467599 -0.471316 -0.345674 0.283468 0.299400 -0.500011 -0.500264 0.227854 0.204905 -0.415143 0.475576 -0.375231 -0.401844 -0.224189 -0.225352 -0.232920 0.315226 0.239371 0.276002 0.236433 0.249721 0.255571 0.233159 0.271402 0.269206 0.269302 0.271573 0.224402 0.242043 0.239670 0.233440 0.228025 0.227814 0.230071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O N N C C C C C C C C C C C C C C C C C -0.196394 -0.299379 -0.169179 -0.290442 -0.201929 -0.165793 -0.187024 -0.126531 0.107802 0.047775 0.014838 0.143057 0.283468 0.299400 0.040598 0.040611 0.227854 0.204905 0.051301 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