Gaussian 09 GINC-KIMIK2102 CBGUSER 000160433 EM64L-G09RevD.01 4-Sep-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 260.1607999999998 0 1 AuxInfo=1/0/N:20,19,17,15,11,13,18,16,14,12,10,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:38OOOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s7;s3s8;s1s9;s4s10;s5;s5s6;s6s12;s12;s15;s14;s16s17;s16;s18;s7;s8;s9;s10;s11;s11;s13;s2;s3;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4817.inp" -scrdir="/scratch/" chk=000160433.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160433 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 7 10 8 28 9 29 11 32 7 12 13 13 14 8 21 9 22 10 23 11 24 25 26 14 15 27 17 16 30 18 19 18 31 20 33 34 35 36 37 38 1.445 1.4409 1.4247 0.9724 1.4114 0.972 1.4113 0.9726 1.4578 1.3758 1.3715 1.3144 1.376 1.5271 1.0966 1.5161 1.0938 1.5232 1.0967 1.5183 1.0975 1.0949 1.0939 1.3922 1.3952 1.0816 1.4051 1.3988 1.0845 1.3969 1.496 1.4004 1.0857 1.4955 1.0949 1.0957 1.0948 1.0948 1.0948 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 11 7 7 12 13 1 1 1 5 5 8 2 2 2 7 7 9 3 3 3 8 8 10 1 1 1 9 9 11 4 4 4 10 10 25 5 5 14 5 5 6 6 6 12 12 12 16 15 15 18 14 14 18 16 16 17 16 16 16 33 33 34 18 18 18 36 36 37 1 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 28 29 32 12 13 13 14 5 8 21 8 21 21 7 9 22 9 22 22 8 10 23 10 23 23 9 11 24 11 24 24 10 25 26 25 26 26 14 15 15 6 27 27 12 17 17 16 30 30 18 19 19 18 31 31 17 20 20 33 34 35 34 35 35 36 37 38 37 38 38 108.1294 107.2994 108.3146 107.7094 126.8933 125.8378 107.2688 105.04 110.5693 106.6509 105.6062 115.7304 107.4233 110.421 110.7081 109.9278 108.3899 100.0723 113.3106 114.2509 113.3884 112.0152 108.8492 101.6552 109.8101 110.9915 105.8876 109.6447 106.895 113.3108 111.7384 109.116 108.4356 107.8759 108.6768 111.5764 111.307 108.8671 104.6459 132.035 123.3191 112.2171 122.518 125.2643 110.8281 130.0034 119.1685 116.7488 121.3916 121.8593 121.2554 118.31 120.4346 118.5052 120.0438 121.451 121.003 120.572 118.425 110.6502 111.7266 110.6508 107.0669 109.5305 107.0807 110.6531 110.6546 111.7261 109.5181 107.0755 107.0777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 28 28 28 29 29 29 32 32 32 12 12 12 13 13 13 7 7 13 13 7 7 12 12 14 14 13 13 1 1 1 5 5 5 21 21 21 2 2 2 7 7 7 22 22 22 3 3 3 8 8 8 23 23 23 1 1 1 9 9 9 24 24 24 5 5 15 15 5 5 14 14 6 6 12 12 12 12 30 30 15 15 19 19 15 15 15 18 18 18 14 14 31 31 16 16 16 17 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 7 7 7 10 10 10 8 8 8 9 9 9 11 11 11 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 5 8 21 9 11 24 7 9 22 8 10 23 10 25 26 1 8 21 1 8 21 14 15 14 15 6 27 6 27 5 27 12 17 2 9 22 2 9 22 2 9 22 3 10 23 3 10 23 3 10 23 1 11 24 1 11 24 1 11 24 4 25 26 4 25 26 4 25 26 6 17 6 17 16 30 16 30 18 31 18 31 18 19 18 19 17 20 17 20 33 34 35 33 34 35 16 20 16 20 36 37 38 36 37 38 140.05 13.4497 -104.045 13.2745 135.8535 -105.9937 179.4137 -70.9571 54.5593 -61.6242 52.7248 175.8407 -58.807 62.1778 -179.9378 145.6158 -93.0126 30.8488 -34.5059 86.8657 -149.2728 179.9003 -0.0955 0.0036 -179.9922 -179.9068 -0.1702 -0.0087 179.7278 0.0098 -179.7181 -0.0074 179.9946 81.6344 -34.2928 -156.3509 -41.816 -157.7432 80.1987 -164.0991 79.9736 -42.0845 44.6535 -75.759 166.6547 161.1674 40.7549 -76.8314 -77.4449 162.1427 44.5563 -155.9973 83.7875 -39.9711 -34.6247 -154.8398 81.4015 82.1052 -38.11 -161.8687 61.6115 -57.0586 -178.8945 179.6664 60.9963 -60.8396 -55.1521 -173.8222 64.3419 0.0023 -179.9995 179.9985 -0.0033 179.999 0.1629 0.0039 -179.8321 179.9953 0.0012 -0.0025 -179.9966 0.0013 179.9677 179.8364 -0.1971 -0.007 179.9939 -179.9727 0.0281 -119.1534 0.0429 119.257 60.8134 -179.9903 -60.7763 0.0075 -179.9933 -179.9984 0.0007 -60.7917 60.787 179.9995 119.2092 -119.2122 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 226 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10653 LenP2D= 34191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.19D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00242 0.00478 0.00759 0.00807 0.00824 0.00834 0.01005 0.01214 0.01579 0.01588 0.01630 0.02036 0.02053 0.02087 0.02110 0.02128 0.02144 0.02366 0.03015 0.03314 0.03733 0.03982 0.04266 0.05008 0.05179 0.05334 0.05604 0.05968 0.06029 0.06235 0.06823 0.07136 0.07147 0.07171 0.07189 0.07352 0.08355 0.08810 0.10444 0.11676 0.13883 0.13991 0.15593 0.15906 0.15965 0.16000 0.16000 0.16001 0.16003 0.16012 0.16026 0.16081 0.16150 0.16655 0.17011 0.17564 0.19727 0.20688 0.21581 0.22834 0.23468 0.23878 0.24124 0.24934 0.25012 0.25126 0.25490 0.28139 0.30506 0.31170 0.32257 0.32830 0.33173 0.33985 0.34003 0.34149 0.34166 0.34203 0.34247 0.34260 0.34262 0.34271 0.34386 0.34417 0.34617 0.35070 0.35321 0.35450 0.36116 0.36196 0.39077 0.39742 0.41532 0.41771 0.42359 0.43990 0.44657 0.45408 0.45922 0.46248 0.47434 0.49154 0.49735 0.52919 0.53072 0.53493 0.61171 RFO step: Lambda=-1.73612888D-07. 1 2 3 0.00294098 0.00000613 0.00000000 0.00000234 0.00000126 0.00000126 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.78819 2.83401 2.76480 1.86979 2.73459 1.88139 2.76641 1.87440 2.75606 2.67131 2.66872 2.52909 2.68136 2.95264 2.08972 2.93243 2.09005 2.92908 2.08731 2.88141 2.09389 2.10085 2.08377 2.70495 2.66320 2.05381 2.66794 2.67198 2.07138 2.72648 2.87007 2.66737 2.06868 2.87165 2.09189 2.08512 2.09217 2.09226 2.09215 2.08408 1.90879 1.93896 1.86552 1.88080 2.21088 2.21233 1.85890 1.83056 1.92732 1.85606 1.88828 1.99094 1.87427 1.92513 1.97379 1.81454 1.93672 1.80531 1.94579 1.98104 1.98072 1.99246 1.85542 1.78384 1.92601 1.92646 1.81798 1.86939 1.89832 2.01480 1.92542 1.93075 1.94792 1.94180 1.84487 1.90858 1.91381 1.90559 1.83313 2.32261 2.12739 1.97363 2.12045 2.18833 1.92847 2.26682 2.08788 2.06230 2.13442 2.08645 2.10480 2.08471 2.09368 2.08480 2.08964 2.10874 2.09915 2.09344 2.09059 1.94712 1.94456 1.94842 1.87956 1.85989 1.88021 1.94876 1.95153 1.93807 1.86204 1.87929 1.88027 2.15100 -0.01760 -2.08559 0.41519 2.55785 -1.63808 1.10384 3.04968 -1.09771 -0.65583 1.37903 -2.77609 -0.98141 1.15573 -3.06101 2.32693 -1.86729 0.27169 -0.75798 1.33098 -2.81321 -3.10642 0.04635 -0.01219 3.14059 3.10357 0.00227 0.00939 -3.09191 -0.00212 3.09733 -0.00601 -3.14130 1.56646 -0.38505 -2.52002 -0.56220 -2.51372 1.63450 -2.67314 1.65853 -0.47644 0.71093 -1.44291 2.79122 2.77658 0.62274 -1.42631 -1.39532 2.73402 0.68497 -2.78541 1.45347 -0.75094 -0.63950 -2.68380 1.39497 1.40923 -0.63507 -2.83949 1.09994 -1.05614 3.13814 3.11512 0.95904 -1.12986 -0.96637 -3.12245 1.07183 0.01154 -3.13562 -3.13967 -0.00365 3.13892 -0.00871 0.01005 -3.13758 3.13130 -0.00662 -0.00350 -3.14142 -0.00944 3.13328 3.13802 -0.00245 0.00260 -3.14153 -3.14013 -0.00107 -2.10167 -0.00039 2.10262 1.04104 -3.14086 -1.03785 0.00398 -3.13508 -3.14132 0.00280 -1.05862 1.02621 3.12696 2.08045 -2.11790 -0.01716 0.00004 -0.00002 0.00006 -0.00003 -0.00009 -0.00003 0.00001 0.00001 -0.00003 -0.00005 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00005 -0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00006 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00006 0.00003 0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 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0.00002 -0.00010 0.00000 -0.00009 -0.00034 -0.00005 -0.00003 0.00012 0.00020 0.00012 0.00009 -0.00023 -0.00017 -0.00027 0.00032 0.00022 0.00008 -0.00004 0.00002 -0.00016 0.00006 0.00005 0.00003 -0.00004 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00006 -0.00004 0.00004 0.00000 -0.00004 -0.00005 0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 0.00005 -0.00002 0.00000 -0.00002 0.00151 0.00120 0.00134 -0.00111 -0.00149 -0.00146 0.00201 0.00200 0.00203 -0.00030 -0.00042 -0.00033 0.00130 0.00113 0.00118 0.00124 0.00136 0.00140 -0.00063 -0.00051 -0.00047 -0.00152 -0.00161 0.00004 -0.00004 0.00158 0.00172 0.00003 0.00017 -0.00009 -0.00024 0.00011 0.00004 -0.00062 -0.00079 -0.00062 -0.00066 -0.00083 -0.00067 -0.00073 -0.00090 -0.00073 -0.00001 0.00015 -0.00013 -0.00001 0.00015 -0.00013 -0.00013 0.00004 -0.00025 0.00091 0.00127 0.00092 0.00055 0.00091 0.00055 0.00090 0.00126 0.00090 -0.00149 -0.00138 -0.00138 -0.00168 -0.00157 -0.00157 -0.00127 -0.00116 -0.00116 -0.00010 -0.00003 -0.00003 0.00004 0.00029 -0.00015 0.00019 -0.00025 -0.00019 0.00017 -0.00027 0.00008 -0.00020 -0.00033 0.00023 0.00010 -0.00003 -0.00009 0.00010 0.00004 -0.00030 -0.00029 -0.00030 -0.00043 -0.00042 -0.00043 0.00026 0.00033 -0.00009 -0.00003 0.00025 0.00022 0.00022 0.00019 0.00016 0.00016 0.00027 0.00007 0.00011 -0.00009 -0.00046 -0.00008 -0.00005 0.00005 -0.00027 -0.00006 -0.00014 0.00006 -0.00010 -0.00015 0.00010 0.00011 -0.00001 0.00016 0.00002 0.00008 -0.00005 0.00000 0.00003 0.00008 -0.00007 -0.00008 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00000 -0.00003 0.00017 0.00017 0.00005 -0.00013 0.00030 -0.00025 0.00011 -0.00002 -0.00040 -0.00009 0.00004 0.00053 0.00012 -0.00022 0.00003 0.00006 0.00008 0.00008 -0.00013 -0.00011 -0.00023 0.00006 0.00009 0.00010 0.00005 -0.00008 0.00040 -0.00026 -0.00029 -0.00023 0.00020 0.00016 0.00006 -0.00015 0.00016 0.00002 0.00004 -0.00014 -0.00010 0.00000 0.00011 -0.00003 -0.00002 0.00005 0.00005 0.00010 -0.00015 0.00000 -0.00004 0.00004 -0.00004 0.00005 -0.00001 0.00009 -0.00009 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00012 0.00004 0.00000 0.00005 0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00284 0.00249 0.00278 -0.00249 -0.00267 -0.00279 0.00310 0.00324 0.00319 0.00058 0.00059 0.00060 0.00283 0.00280 0.00265 0.00521 0.00517 0.00532 0.00080 0.00075 0.00090 -0.00343 -0.00389 0.00025 -0.00021 0.00347 0.00356 -0.00023 -0.00015 0.00010 0.00001 0.00007 0.00014 -0.00138 -0.00151 -0.00136 -0.00115 -0.00127 -0.00112 -0.00150 -0.00162 -0.00148 -0.00007 -0.00009 -0.00007 0.00002 0.00000 0.00002 -0.00015 -0.00016 -0.00015 0.00167 0.00184 0.00164 0.00148 0.00166 0.00146 0.00156 0.00173 0.00153 -0.00225 -0.00212 -0.00198 -0.00206 -0.00192 -0.00179 -0.00184 -0.00170 -0.00157 -0.00021 -0.00026 0.00019 0.00014 0.00038 0.00027 -0.00015 -0.00026 -0.00015 0.00006 -0.00008 0.00014 0.00011 0.00010 0.00022 0.00021 -0.00006 -0.00007 -0.00006 -0.00006 -0.00093 -0.00086 -0.00085 -0.00094 -0.00086 -0.00086 0.00005 0.00006 -0.00017 -0.00017 0.00028 0.00026 0.00023 0.00027 0.00025 0.00022 2.78846 2.83409 2.76491 1.86970 2.73412 1.88132 2.76637 1.87445 2.75579 2.67125 2.66859 2.52915 2.68126 2.95249 2.08982 2.93254 2.09005 2.92924 2.08733 2.88149 2.09384 2.10085 2.08380 2.70503 2.66313 2.05373 2.66793 2.67200 2.07138 2.72649 2.87008 2.66739 2.06869 2.87164 2.09187 2.08507 2.09218 2.09225 2.09216 2.08405 1.90895 1.93913 1.86558 1.88067 2.21118 2.21208 1.85901 1.83054 1.92692 1.85598 1.88832 1.99147 1.87439 1.92490 1.97382 1.81460 1.93680 1.80538 1.94566 1.98093 1.98048 1.99252 1.85552 1.78394 1.92605 1.92638 1.81839 1.86912 1.89804 2.01456 1.92562 1.93091 1.94798 1.94165 1.84503 1.90860 1.91385 1.90545 1.83303 2.32261 2.12750 1.97360 2.12043 2.18838 1.92852 2.26692 2.08773 2.06230 2.13438 2.08649 2.10475 2.08476 2.09367 2.08489 2.08955 2.10874 2.09915 2.09347 2.09056 1.94713 1.94458 1.94830 1.87959 1.85989 1.88026 1.94879 1.95149 1.93806 1.86202 1.87931 1.88028 2.15384 -0.01510 -2.08281 0.41270 2.55518 -1.64087 1.10694 3.05292 -1.09453 -0.65525 1.37961 -2.77549 -0.97858 1.15853 -3.05836 2.33214 -1.86212 0.27701 -0.75718 1.33174 -2.81231 -3.10985 0.04246 -0.01194 3.14037 3.10705 0.00583 0.00916 -3.09205 -0.00202 3.09734 -0.00594 -3.14116 1.56508 -0.38656 -2.52138 -0.56335 -2.51499 1.63338 -2.67464 1.65691 -0.47791 0.71085 -1.44300 2.79115 2.77660 0.62274 -1.42630 -1.39547 2.73386 0.68482 -2.78375 1.45532 -0.74930 -0.63802 -2.68214 1.39643 1.41078 -0.63334 -2.83795 1.09769 -1.05826 3.13616 3.11307 0.95712 -1.13165 -0.96820 -3.12415 1.07026 0.01133 -3.13588 -3.13948 -0.00351 3.13930 -0.00844 0.00990 -3.13784 3.13115 -0.00655 -0.00358 -3.14128 -0.00933 3.13338 3.13824 -0.00223 0.00254 3.14159 -3.14018 -0.00113 -2.10260 -0.00125 2.10177 1.04010 3.14146 -1.03871 0.00403 -3.13502 -3.14150 0.00263 -1.05835 1.02647 3.12719 2.08072 -2.11765 -0.01694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000017 0.009027 0.002939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.490536e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 7 10 8 28 9 29 11 32 7 12 13 13 14 8 21 9 22 10 23 11 24 25 26 14 15 27 17 16 30 18 19 18 31 20 33 34 35 36 37 38 1.4754 1.4997 1.4631 0.9894 1.4471 0.9956 1.4639 0.9919 1.4584 1.4136 1.4122 1.3383 1.4189 1.5625 1.1058 1.5518 1.106 1.55 1.1046 1.5248 1.108 1.1117 1.1027 1.4314 1.4093 1.0868 1.4118 1.414 1.0961 1.4428 1.5188 1.4115 1.0947 1.5196 1.107 1.1034 1.1071 1.1072 1.1071 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 9 11 7 7 12 13 1 1 1 5 5 8 2 2 2 7 7 9 3 3 3 8 8 10 1 1 1 9 9 11 4 4 4 10 10 25 5 5 14 5 5 6 6 6 12 12 12 16 15 15 18 14 14 18 16 16 17 16 16 16 33 33 34 18 18 18 36 36 37 1 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 28 29 32 12 13 13 14 5 8 21 8 21 21 7 9 22 9 22 22 8 10 23 10 23 23 9 11 24 11 24 24 10 25 26 25 26 26 14 15 15 6 27 27 12 17 17 16 30 30 18 19 19 18 31 31 17 20 20 33 34 35 34 35 35 36 37 38 37 38 38 109.3655 111.0943 106.8867 107.7619 126.674 126.7571 106.5072 104.8834 110.4274 106.3445 108.1906 114.0726 107.388 110.3017 113.0899 103.9653 110.966 103.4364 111.4856 113.5051 113.4867 114.1593 106.308 102.2064 110.352 110.3779 104.1628 107.1079 108.7659 115.4393 110.3185 110.6239 111.6075 111.2571 105.7031 109.3537 109.6533 109.1823 105.0306 133.0758 121.8906 113.0806 121.4926 125.382 110.4931 129.8791 119.6268 118.1612 122.2931 119.5448 120.596 119.445 119.959 119.4502 119.7278 120.8217 120.2724 119.9454 119.782 111.5618 111.415 111.636 107.6906 106.5641 107.7284 111.6557 111.8143 111.0433 106.6868 107.6751 107.7318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 7 7 7 28 28 28 29 29 29 32 32 32 12 12 12 13 13 13 7 7 13 13 7 7 12 12 14 14 13 13 1 1 1 5 5 5 21 21 21 2 2 2 7 7 7 22 22 22 3 3 3 8 8 8 23 23 23 1 1 1 9 9 9 24 24 24 5 5 15 15 5 5 14 14 6 6 12 12 12 12 30 30 15 15 19 19 15 15 15 18 18 18 14 14 31 31 16 16 16 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 7 7 7 10 10 10 8 8 8 9 9 9 11 11 11 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 5 8 21 9 11 24 7 9 22 8 10 23 10 25 26 1 8 21 1 8 21 14 15 14 15 6 27 6 27 5 27 12 17 2 9 22 2 9 22 2 9 22 3 10 23 3 10 23 3 10 23 1 11 24 1 11 24 1 11 24 4 25 26 4 25 26 4 25 26 6 17 6 17 16 30 16 30 18 31 18 31 18 19 18 19 17 20 17 20 33 34 35 33 34 35 16 20 16 20 36 37 38 36 37 123.243 -1.0081 -119.4954 23.7884 146.5539 -93.8551 63.2452 174.7339 -62.8944 -37.5761 79.0125 -159.0581 -56.2309 66.2184 -175.383 133.3231 -106.9881 15.5669 -43.429 76.2598 -161.1852 -177.9849 2.6559 -0.6985 179.9424 177.8217 0.1302 0.5382 -177.1533 -0.1216 177.4639 -0.3444 -179.9831 89.7518 -22.0617 -144.3864 -32.2119 -144.0254 93.65 -153.1598 95.0268 -27.2979 40.7332 -82.6728 159.9252 159.0863 35.6803 -81.7216 -79.9461 156.6479 39.2459 -159.5925 83.2779 -43.0257 -36.6407 -153.7703 79.9261 80.7427 -36.387 -162.6906 63.022 -60.5123 179.8022 178.4833 54.9491 -64.7365 -55.3688 -178.903 61.4115 0.6613 -179.6577 -179.8901 -0.209 179.8467 -0.4992 0.5756 -179.7702 179.4103 -0.3792 -0.2003 -179.9899 -0.541 179.5237 179.7951 -0.1402 0.1488 180.0036 -179.9162 -0.0613 -120.4169 -0.0224 120.4714 59.6473 180.0419 -59.4644 0.2283 -179.6268 -179.9845 0.1604 -60.6547 58.7977 179.1613 119.2008 -121.3468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1607999999998 AuxInfo=1/0/N:20,19,17,15,11,13,18,16,14,12,10,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:38OOOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s7;s3s8;s1s9;s4s10;s5;s5s6;s6s12;s12;s15;s14;s16s17;s16;s18;s7;s8;s9;s10;s11;s11;s13;s2;s3;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.022163 0.000000 3.596140 2.750856 0.000000 2.811387 5.152876 4.412892 0.000000 2.386129 2.826245 4.816214 5.149330 0.000000 4.130081 4.164142 6.607396 6.520129 2.229750 0.000000 1.445015 2.429086 3.621818 4.202854 1.457834 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1.475444 2.524860 3.747921 4.351805 1.458446 3.694671 0.000000 2.432232 1.463070 2.508367 4.828814 2.535228 4.501308 1.562471 0.000000 2.406060 2.375796 1.447080 3.882217 3.693797 5.614168 2.444608 1.551774 0.000000 1.499695 2.957499 2.516455 2.472242 3.485536 5.150404 2.427645 2.414046 1.550004 0.000000 2.432981 4.450360 3.322367 1.463923 4.777954 6.412346 3.658947 3.789389 2.599592 1.524777 0.000000 3.645231 3.917075 6.034866 6.421111 1.413597 2.341866 2.566713 3.592997 4.905974 4.838064 6.062233 0.000000 2.977202 3.051402 5.212601 5.246865 1.412227 1.338338 2.566426 3.346239 4.323145 3.816635 5.113437 2.264308 0.000000 4.531672 4.539736 6.909444 7.074152 2.257575 1.418917 3.683106 4.612468 5.908278 5.662646 6.916294 1.431398 2.186320 0.000000 4.442376 4.802487 6.695801 7.257179 2.589517 3.677287 3.250606 4.194626 5.511523 5.665511 6.781878 1.409307 3.659865 2.483244 0.000000 5.787018 6.013947 8.053197 8.549670 3.801134 4.235256 4.641186 5.545304 6.908027 7.043725 8.157063 2.422051 4.609624 2.833034 1.413953 0.000000 5.865342 5.812496 8.234617 8.403022 3.598677 2.564252 4.963036 5.873298 7.232933 7.048368 8.275445 2.457670 3.573106 1.411814 2.874029 2.475332 0.000000 6.393432 6.446951 8.740987 9.062981 4.195275 3.803505 5.349710 6.264941 7.665026 7.646149 8.823580 2.813460 4.577319 2.438270 2.481450 1.442790 1.411512 0.000000 6.868941 7.160100 8.993144 9.604645 5.113554 5.752548 5.705408 6.527111 7.836196 8.112520 9.131502 3.816283 6.061437 4.351742 2.533238 1.518777 3.861345 2.564543 0.000000 7.895854 7.896476 10.227089 10.526408 5.711696 5.097181 6.861754 7.749434 9.168048 9.164104 10.325420 4.333002 6.011905 3.830909 3.866875 2.565098 2.536215 1.519613 2.959789 0.000000 2.102024 3.424619 4.367658 4.842234 2.076986 4.341939 1.105834 2.205260 2.991485 3.153099 4.108887 2.650978 3.404754 3.991074 2.837193 4.238147 5.091593 5.191571 5.078374 6.651412 0.000000 3.333230 2.126460 2.987135 5.771865 3.094025 5.091283 2.220466 1.106009 2.236128 3.395635 4.633135 3.799383 4.098355 4.938679 4.062388 5.350160 6.046117 6.221105 6.138042 7.639724 2.401286 0.000000 2.828310 3.330171 2.052252 4.115102 4.277735 6.387724 2.866029 2.195512 1.104556 2.194282 2.716355 5.344009 5.125678 6.504272 5.706419 7.108038 7.766420 8.029677 7.859254 9.508061 3.016759 2.474790 0.000000 2.132132 2.787268 2.683813 2.710442 3.640733 4.865841 2.955592 2.819439 2.196131 1.108037 2.177817 5.053484 3.560708 5.629854 6.081319 7.400015 7.041468 7.817235 8.596758 9.324389 3.892260 3.893777 3.096075 0.000000 2.669052 4.926956 3.716719 2.135204 5.009026 6.874767 3.739703 3.965887 2.814532 2.164347 1.111722 6.156287 5.604141 7.172232 6.659284 8.033550 8.469098 8.849327 8.853858 10.327367 3.884544 4.615403 2.490919 3.092733 0.000000 3.401526 4.790210 3.118906 2.057373 5.628578 7.197699 4.498448 4.299975 2.891008 2.161441 1.102685 6.959221 5.878460 7.785254 7.702399 9.093822 9.169267 9.754493 10.069301 11.267267 5.002773 5.100854 3.011867 2.519649 1.804835 0.000000 2.833328 2.915621 4.780813 4.616159 2.186129 2.157958 2.862968 3.408189 4.053640 3.328638 4.575296 3.298022 1.086830 3.245335 4.662889 5.679615 4.602820 5.656777 7.112498 7.075954 3.866715 4.345777 4.970849 2.810486 5.248413 5.230669 0.000000 3.701187 0.989448 3.627957 6.046244 2.590289 3.540372 2.763647 2.040000 3.271201 3.760552 5.281426 3.419994 2.722819 3.879287 4.333523 5.410615 5.061613 5.720146 6.605337 7.121543 3.597302 2.440473 4.147137 3.558610 5.727519 5.707575 2.847215 0.000000 3.920823 2.101004 0.995591 4.999473 4.628924 6.019046 3.826437 2.515685 1.980462 2.830915 3.886694 5.848715 4.826575 6.561499 6.635495 7.935088 7.876757 8.486710 8.970425 9.953598 4.607759 3.067631 2.847062 2.647280 4.442451 3.730462 4.348661 3.025803 0.000000 4.319603 4.846093 6.375247 7.102203 2.962260 4.541135 3.110329 3.954597 5.152508 5.473248 6.481821 2.199601 4.256034 3.486616 1.096128 2.174685 3.970031 3.471311 2.726158 4.738653 2.382029 3.648758 5.148290 6.063264 6.203031 7.383735 5.145579 4.544532 6.460045 0.000000 6.652433 6.490221 8.987975 9.037080 4.429831 2.867762 5.854330 6.723196 8.057145 7.785613 9.015375 3.450388 4.099737 2.173559 3.968695 3.473864 1.094699 2.184979 4.747476 2.753379 6.085535 6.962369 8.668455 7.655599 9.294934 9.884867 5.023214 5.700181 8.551353 5.064721 0.000000 2.485401 5.304859 5.024553 0.991891 4.633972 5.840360 3.953542 4.737538 4.069524 2.613979 2.003210 5.780082 4.733798 6.404303 6.598301 7.834596 7.681463 8.317326 8.891691 9.750088 4.374199 5.671298 4.304240 2.924709 2.425587 2.877869 4.232669 5.905783 5.363764 6.498236 8.314831 0.000000 7.435475 8.047570 9.851143 10.044291 5.780233 6.259383 6.407418 7.382141 8.627053 8.767818 9.693130 4.468714 6.656241 4.863659 3.275297 2.183534 4.218292 2.885073 1.106979 2.918331 5.748816 7.070507 8.623936 9.264828 9.383452 10.681217 7.707243 7.512679 9.857019 3.502320 4.989370 9.263876 0.000000 6.621735 7.027664 8.592132 9.320775 5.151710 6.204454 5.459128 6.211242 7.421146 7.807844 8.742208 4.029354 6.284434 4.871094 2.624677 2.178970 4.653277 3.488082 1.103397 4.054292 4.676142 5.718615 7.303462 8.410782 8.353971 9.657617 7.277101 6.591394 8.676377 2.349148 5.627339 8.654231 1.784718 0.000000 7.684098 7.576322 9.504462 10.490146 5.784866 6.267192 6.423542 7.063952 8.449577 8.847536 9.949834 4.474149 6.664400 4.868005 3.276529 2.184575 4.219496 2.885065 1.107128 2.917630 5.862612 6.576908 8.504800 9.282235 9.704392 10.842097 7.725833 6.937622 9.418354 3.502239 4.989960 9.814593 1.774803 1.785269 0.000000 8.241111 8.604481 10.810688 10.784080 6.229546 5.761618 7.293248 8.312277 9.661829 9.592512 10.644644 4.846536 6.615575 4.480793 4.229328 2.893947 3.271540 2.185596 2.934351 1.107178 6.962362 8.205221 9.915281 9.832609 10.565081 11.635596 7.675397 7.897924 10.616681 4.986012 3.517807 9.954560 2.479230 3.997307 3.053921 0.000000 8.467355 8.168566 10.495602 11.203803 6.237020 5.783279 7.306689 8.029826 9.502484 9.667189 10.879752 4.853105 6.633015 4.495093 4.223279 2.883919 3.285641 2.187531 2.910170 1.107120 7.051744 7.779313 9.807604 9.853861 10.849124 11.784604 7.704220 7.357292 10.212669 4.974533 3.537986 10.472348 3.024883 3.973699 2.454630 1.776373 0.000000 8.373056 8.274805 10.715672 10.910717 6.140408 5.105448 7.413036 8.291467 9.708939 9.612714 10.801882 4.846434 6.193864 4.032939 4.655011 3.484723 2.624101 2.174636 4.052834 1.102849 7.338001 8.275839 10.146150 9.657058 10.899755 11.727920 7.207618 7.455400 10.362790 5.618360 2.376101 10.131667 3.984761 5.140427 3.977122 1.784261 1.784859 0.000000 0.7340078 0.1583492 0.1549008 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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10574 LenP2D= 33845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.67D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.067881140532 -953.095601835808 -0.027720695276 -953.368265492753 -0.272663656945 -953.393029000904 -0.024763508151 -953.430940842808 -0.037911841904 -953.433916024576 -0.002975181768 -953.433990346111 -0.000074321536 -953.434032091407 -0.000041745296 -953.434034891163 -0.000002799756 -953.434191260735 -0.000156369572 -953.434191671033 -0.000000410298 -953.434191639306 0.000000031727 -953.434191776613 -0.000000137307 -953.434191781311 -0.000000004698 -953.434191781828 -0.000000000517 -953.434191781877 -0.000000000049 -953.434191781897 -0.000000000020 -953.434191782 17 9.506572007179e+02 -5.439780522521e+03 1.929466017998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 2818572288 MDV= 2427320710 LenX= 2427320710 LenY= 2427264573 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13381791e-01 -2.12884274e+00 6.23850328e-02 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008349135 0.018879845 -0.013106580 -0.003250557 0.024952214 0.006751286 0.017902857 -0.027134467 0.006224897 0.025184975 0.028722263 -0.006935515 0.037248077 -0.015156713 -0.009105134 -0.007248243 0.034295881 0.013418251 -0.026883665 0.000150213 -0.002576393 -0.013916261 -0.012424667 -0.007280765 -0.002253742 0.002238292 -0.007512023 0.022780502 -0.007553450 -0.000889820 -0.007299951 -0.010073375 0.003665410 0.004305778 -0.025721751 -0.011352315 0.023427223 0.016150915 0.009375522 -0.036115479 0.007529078 0.003829172 0.003426980 0.002650941 0.001377765 0.015070934 -0.022594643 -0.009720448 0.004248204 0.001943208 0.000824931 -0.012052936 0.024855142 0.010249653 0.000638542 -0.005553525 -0.002317302 -0.005775490 0.002223949 0.001072736 -0.006742774 -0.009830084 -0.001123044 -0.004290419 -0.008739618 -0.006447338 0.004660811 -0.005050117 -0.001184494 0.005300825 0.002597141 0.007474077 -0.005484872 -0.014565573 -0.003319877 0.004819671 -0.000198734 0.003547735 0.003108223 0.000650805 -0.000229683 0.002164084 -0.008221228 0.016270709 0.004558129 0.013993166 0.011777114 0.001473797 -0.007295388 -0.002906407 -0.003260429 0.004321426 0.001838817 -0.013056019 0.008833785 -0.005861404 -0.007896666 -0.001116495 -0.004074829 0.003971985 -0.003185782 -0.001342590 -0.007917746 -0.003692475 0.002280161 -0.005804126 -0.004250675 -0.005547343 -0.005813039 -0.006973451 0.001076773 -0.000880048 0.004343945 0.001778296 0.037248077 0.011847169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -953.466753945134 -953.466841989377 -0.000088044244 -953.466841185541 0.000000803837 -953.467045403760 -0.000204218220 -953.467045528422 -0.000000124662 -953.467045687049 -0.000000158627 -953.467045846686 -0.000000159637 -953.467045867902 -0.000000021216 -953.467045868226 -0.000000000325 -953.467045868356 -0.000000000130 -953.467045868345 0.000000000011 -953.467045868 11 9.490531022855e+02 -5.383616156742e+03 1.902344125272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 2818572288 MDV= 2427320710 LenX= 2427320710 LenY= 2427264573 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804798 -18.795264 -18.775904 -18.759456 -14.069397 -13.996777 -10.023821 -9.993488 -9.981438 -9.966790 -9.966613 -9.951671 -9.951479 -9.931520 -9.923098 -9.918372 -9.917604 -9.906441 -9.900214 -9.895407 -0.993899 -0.965960 -0.947351 -0.938897 -0.925866 -0.827727 -0.783448 -0.729966 -0.719084 -0.703116 -0.696291 -0.641821 -0.631606 -0.625937 -0.585245 -0.563214 -0.558541 -0.538552 -0.530146 -0.515897 -0.498799 -0.470953 -0.469275 -0.456593 -0.444898 -0.433936 -0.425146 -0.407540 -0.400139 -0.399510 -0.397194 -0.388933 -0.384914 -0.376823 -0.369134 -0.359135 -0.358509 -0.348016 -0.344559 -0.335816 -0.326230 -0.318292 -0.312427 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0.859830 0.863962 0.873451 0.879166 0.893874 0.904648 0.915854 0.919434 0.954515 0.962700 0.964911 0.976489 0.990254 1.003146 1.010890 1.025339 1.035076 1.042586 1.055566 1.071844 1.084361 1.096775 1.107452 1.118619 1.130833 1.143486 1.152988 1.180564 1.192302 1.206951 1.209392 1.213559 1.280235 1.316923 1.345600 1.367635 1.395966 1.401079 1.486414 1.530164 1.658804 1.676582 1.750696 1.820166 22.300528 22.400131 22.482813 22.506881 22.537729 22.559895 22.587644 22.611357 22.618764 22.627530 22.645911 22.682089 22.714923 22.796177 31.500407 31.558884 41.474114 41.487377 41.514114 41.564027 29.118101 29.116942 29.117837 29.118879 22.044052 22.046924 15.959498 15.958435 15.958053 15.957396 15.954736 15.958478 15.953052 15.952693 15.956024 15.954210 15.956020 15.954034 15.955856 15.955939 2.215736 2.486842 2.374053 2.187260 2.535727 2.050778 1.516765 1.885371 1.712790 1.604261 1.584269 1.649273 1.606732 1.527668 1.767520 1.535615 1.538417 1.537496 1.646715 1.458176 1.444973 1.371978 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2.531457 2.173545 2.330601 2.529411 2.293466 3.089534 2.253005 2.249376 2.674509 2.546179 2.169975 2.311898 2.228561 2.689501 2.592870 2.609025 2.872364 2.513625 2.724151 3.093524 2.758354 2.910531 2.700754 2.755878 3.073913 2.878686 2.971926 2.863676 2.806781 2.807610 2.867075 2.949722 2.536186 2.949222 2.989834 2.869027 2.829814 2.784695 2.830431 2.729757 2.719465 2.736730 2.731261 2.771247 2.964906 2.587183 2.905418 2.792685 2.777252 2.789612 2.839028 2.948423 2.833196 3.249320 2.691800 2.989370 3.248451 4.022365 4.081963 4.702551 4.938979 5.064333 5.183875 57.411271 57.414018 57.402910 57.414083 57.403313 57.402205 57.391699 57.407983 57.387340 57.381715 57.400838 57.389678 57.396818 57.384791 80.072040 80.068625 105.848488 105.851221 105.846393 105.842334 9.490531022855D+02 PT6211.700S Mon Sep 4 11:00:22 2017 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 O O O O N N C C C C C C C C C C C C C C H H H H H 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1.13083 1.14349 1.15299 1.18056 1.19230 1.20695 1.20939 1.21356 1.28024 1.31692 1.34560 1.36764 1.39597 1.40108 1.48641 1.53016 1.65880 1.67658 1.75070 1.82017 22.30053 22.40013 22.48281 22.50688 22.53773 22.55989 22.58764 22.61136 22.61876 22.62753 22.64591 22.68209 22.71492 22.79618 31.50041 31.55888 41.47411 41.48738 41.51411 41.56403 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80480 -18.79526 -18.77590 -18.75946 -14.06940 -13.99678 -10.02382 -9.99349 -9.98144 -9.96679 -9.96661 -9.95167 -9.95148 -9.93152 -9.92310 -9.91837 -9.91760 -9.90644 -9.90021 -9.89541 -0.99390 -0.96596 -0.94735 -0.93890 -0.92587 -0.82773 -0.78345 -0.72997 -0.71908 -0.70312 -0.69629 -0.64182 -0.63161 -0.62594 -0.58525 -0.56321 -0.55854 -0.53855 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0.000041285 -0.000030648 0.000028516 -0.000016617 -0.000057983 -0.000081910 -0.000050948 -0.000136276 0.000033211 0.000015631 -0.000015810 -0.000066955 0.000022883 0.000129409 0.000036901 -0.000022728 -0.000037420 0.000078233 -0.000061099 0.000016045 -0.000032458 0.000033790 0.000039494 -0.000003338 -0.000032413 0.000012822 0.000018861 0.000025143 -0.000003878 0.000026388 -0.000017041 0.000037674 -0.000025981 -0.000012845 0.000028479 0.000012192 0.000034667 0.000017956 -0.000004515 -0.000031383 -0.000015248 0.000022352 -0.000029967 0.000006651 -0.000031028 0.000004848 -0.000001765 0.000020204 -0.000001704 -0.000005386 0.000009374 0.000017718 -0.000002787 0.000005228 0.000005816 -0.000015354 0.000005739 0.000009028 -0.000011422 0.000015715 0.000007383 0.000005570 -0.000000239 -0.000004913 -0.000024866 0.000004804 0.000012600 0.000005793 -0.000000345 0.000009787 0.000005556 -0.000022388 -0.000000468 -0.000014906 0.000029757 -0.000008431 0.000002138 -0.000013965 -0.000035193 -0.000018069 0.000001828 0.000002949 -0.000002424 0.000001560 0.000000329 -0.000002169 -0.000020898 0.000015585 0.000027201 0.000001794 -0.000000683 0.000004504 -0.000010636 0.000011694 -0.000000602 0.000002484 0.000000226 -0.000001006 0.000003324 -0.000004504 0.000004466 0.000001886 -0.000001003 -0.000000672 0.000002496 -0.000013621 -0.000006848 260.1607999999998 AuxInfo=1/0/N:20,19,17,15,11,13,18,16,14,12,10,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:38OOOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s7;s3s8;s1s9;s4s10;s5;s5s6;s6s12;s12;s15;s14;s16s17;s16;s18;s7;s8;s9;s10;s11;s11;s13;s2;s3;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000160433 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:20,19,17,15,11,13,18,16,14,12,10,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:38OOOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s7;s3s8;s1s9;s4s10;s5;s5s6;s6s12;s12;s15;s14;s16s17;s16;s18;s7;s8;s9;s10;s11;s11;s13;s2;s3;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25567.inp" -scrdir="/scratch/" chk=000160433-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000160433 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000198 0.000055 0.075644 0.028013 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.178232e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.7518848787 236 552 236 74 74 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 38 38 38 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 0 260.1607999999998 AuxInfo=1/0/N:20,19,17,15,11,13,18,16,14,12,10,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:38OOOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s7;s3s8;s1s9;s4s10;s5;s5s6;s6s12;s12;s15;s14;s16s17;s16;s18;s7;s8;s9;s10;s11;s11;s13;s2;s3;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.210813 0.000000 3.708452 2.660783 0.000000 2.900360 5.324938 4.605013 0.000000 2.409582 2.830376 4.812063 5.173702 0.000000 4.220403 4.116298 6.473537 6.434996 2.295085 0.000000 1.475444 2.524860 3.747921 4.351804 1.458446 3.694671 0.000000 2.432232 1.463070 2.508367 4.828813 2.535228 4.501308 1.562471 0.000000 2.406059 2.375797 1.447081 3.882217 3.693798 5.614168 2.444609 1.551774 0.000000 1.499695 2.957499 2.516455 2.472242 3.485536 5.150403 2.427645 2.414045 1.550003 0.000000 2.432980 4.450360 3.322368 1.463923 4.777955 6.412346 3.658947 3.789389 2.599592 1.524777 0.000000 3.645231 3.917076 6.034865 6.421110 1.413597 2.341866 2.566712 3.592997 4.905974 4.838064 6.062233 0.000000 2.977202 3.051403 5.212601 5.246864 1.412227 1.338337 2.566426 3.346239 4.323145 3.816635 5.113437 2.264308 0.000000 4.531672 4.539737 6.909443 7.074152 2.257575 1.418917 3.683106 4.612468 5.908278 5.662646 6.916295 1.431398 2.186321 0.000000 4.442376 4.802487 6.695801 7.257179 2.589517 3.677287 3.250606 4.194626 5.511524 5.665510 6.781878 1.409307 3.659865 2.483244 0.000000 5.787018 6.013947 8.053197 8.549669 3.801134 4.235256 4.641186 5.545304 6.908027 7.043724 8.157062 2.422051 4.609625 2.833034 1.413953 0.000000 5.865342 5.812496 8.234617 8.403021 3.598677 2.564252 4.963035 5.873298 7.232933 7.048368 8.275445 2.457670 3.573106 1.411814 2.874029 2.475333 0.000000 6.393432 6.446951 8.740986 9.062980 4.195275 3.803506 5.349709 6.264940 7.665026 7.646148 8.823580 2.813460 4.577319 2.438270 2.481449 1.442790 1.411512 0.000000 6.868941 7.160100 8.993143 9.604644 5.113553 5.752548 5.705407 6.527110 7.836195 8.112519 9.131502 3.816283 6.061437 4.351742 2.533237 1.518776 3.861345 2.564542 0.000000 7.895855 7.896477 10.227089 10.526408 5.711696 5.097182 6.861754 7.749434 9.168048 9.164104 10.325420 4.333003 6.011905 3.830909 3.866875 2.565099 2.536216 1.519613 2.959789 0.000000 2.102023 3.424620 4.367658 4.842233 2.076987 4.341939 1.105834 2.205260 2.991484 3.153099 4.108887 2.650978 3.404754 3.991075 2.837193 4.238147 5.091594 5.191571 5.078374 6.651412 0.000000 3.333230 2.126460 2.987135 5.771864 3.094025 5.091283 2.220466 1.106009 2.236128 3.395635 4.633134 3.799382 4.098355 4.938679 4.062388 5.350160 6.046117 6.221105 6.138042 7.639724 2.401286 0.000000 2.828310 3.330171 2.052252 4.115102 4.277736 6.387724 2.866030 2.195512 1.104556 2.194282 2.716355 5.344010 5.125678 6.504273 5.706420 7.108038 7.766421 8.029677 7.859254 9.508062 3.016759 2.474790 0.000000 2.132132 2.787269 2.683813 2.710441 3.640733 4.865841 2.955592 2.819439 2.196131 1.108037 2.177817 5.053484 3.560708 5.629855 6.081319 7.400016 7.041469 7.817235 8.596758 9.324390 3.892260 3.893777 3.096075 0.000000 2.669051 4.926956 3.716720 2.135204 5.009026 6.874766 3.739703 3.965887 2.814532 2.164347 1.111722 6.156287 5.604141 7.172232 6.659284 8.033550 8.469099 8.849327 8.853857 10.327368 3.884544 4.615403 2.490919 3.092733 0.000000 3.401526 4.790210 3.118906 2.057374 5.628579 7.197699 4.498449 4.299975 2.891008 2.161441 1.102685 6.959222 5.878461 7.785255 7.702399 9.093822 9.169267 9.754493 10.069301 11.267268 5.002773 5.100854 3.011867 2.519648 1.804835 0.000000 2.833327 2.915622 4.780812 4.616158 2.186129 2.157958 2.862967 3.408188 4.053640 3.328637 4.575296 3.298022 1.086829 3.245336 4.662889 5.679615 4.602820 5.656777 7.112497 7.075955 3.866715 4.345776 4.970849 2.810486 5.248412 5.230669 0.000000 3.701186 0.989448 3.627956 6.046243 2.590288 3.540371 2.763647 2.040000 3.271201 3.760551 5.281426 3.419994 2.722819 3.879286 4.333523 5.410615 5.061613 5.720145 6.605337 7.121543 3.597302 2.440473 4.147137 3.558611 5.727519 5.707575 2.847214 0.000000 3.920822 2.101004 0.995590 4.999472 4.628924 6.019046 3.826437 2.515685 1.980462 2.830914 3.886693 5.848715 4.826575 6.561499 6.635495 7.935088 7.876758 8.486710 8.970425 9.953598 4.607759 3.067631 2.847061 2.647280 4.442451 3.730461 4.348661 3.025804 0.000000 4.319603 4.846093 6.375246 7.102202 2.962260 4.541135 3.110328 3.954596 5.152508 5.473247 6.481821 2.199600 4.256034 3.486616 1.096127 2.174685 3.970031 3.471310 2.726158 4.738653 2.382029 3.648758 5.148291 6.063264 6.203031 7.383735 5.145578 4.544532 6.460045 0.000000 6.652434 6.490222 8.987975 9.037080 4.429831 2.867763 5.854329 6.723196 8.057146 7.785613 9.015376 3.450388 4.099737 2.173559 3.968695 3.473865 1.094699 2.184979 4.747476 2.753379 6.085535 6.962369 8.668456 7.655600 9.294935 9.884868 5.023215 5.700181 8.551353 5.064721 0.000000 2.485401 5.304860 5.024553 0.991891 4.633973 5.840360 3.953543 4.737538 4.069524 2.613980 2.003210 5.780082 4.733799 6.404304 6.598302 7.834596 7.681463 8.317326 8.891690 9.750089 4.374199 5.671298 4.304240 2.924709 2.425587 2.877870 4.232669 5.905783 5.363763 6.498236 8.314832 0.000000 7.435475 8.047571 9.851142 10.044290 5.780233 6.259384 6.407418 7.382141 8.627053 8.767818 9.693130 4.468715 6.656242 4.863660 3.275297 2.183534 4.218292 2.885073 1.106979 2.918331 5.748816 7.070507 8.623936 9.264828 9.383452 10.681217 7.707244 7.512679 9.857020 3.502320 4.989370 9.263876 0.000000 6.621735 7.027664 8.592132 9.320774 5.151709 6.204455 5.459128 6.211241 7.421145 7.807844 8.742208 4.029354 6.284434 4.871094 2.624677 2.178971 4.653277 3.488082 1.103397 4.054292 4.676142 5.718615 7.303462 8.410782 8.353971 9.657617 7.277100 6.591393 8.676377 2.349149 5.627339 8.654231 1.784719 0.000000 7.684098 7.576322 9.504462 10.490146 5.784866 6.267193 6.423542 7.063952 8.449577 8.847536 9.949835 4.474150 6.664401 4.868005 3.276529 2.184575 4.219497 2.885065 1.107130 2.917630 5.862612 6.576909 8.504801 9.282236 9.704392 10.842098 7.725834 6.937621 9.418354 3.502239 4.989960 9.814593 1.774804 1.785269 0.000000 8.241111 8.604481 10.810688 10.784080 6.229546 5.761619 7.293247 8.312277 9.661829 9.592512 10.644644 4.846536 6.615575 4.480793 4.229328 2.893947 3.271540 2.185596 2.934350 1.107178 6.962362 8.205221 9.915282 9.832609 10.565080 11.635596 7.675397 7.897924 10.616681 4.986012 3.517807 9.954560 2.479230 3.997307 3.053922 0.000000 8.467355 8.168566 10.495601 11.203802 6.237020 5.783279 7.306688 8.029825 9.502483 9.667188 10.879752 4.853105 6.633015 4.495092 4.223279 2.883919 3.285641 2.187531 2.910170 1.107120 7.051743 7.779312 9.807604 9.853861 10.849123 11.784603 7.704220 7.357291 10.212668 4.974532 3.537986 10.472348 3.024883 3.973699 2.454630 1.776373 0.000000 8.373057 8.274806 10.715672 10.910717 6.140408 5.105449 7.413036 8.291467 9.708939 9.612714 10.801882 4.846435 6.193864 4.032939 4.655011 3.484724 2.624101 2.174637 4.052835 1.102849 7.338002 8.275840 10.146151 9.657059 10.899755 11.727920 7.207618 7.455400 10.362791 5.618360 2.376101 10.131668 3.984762 5.140428 3.977123 1.784262 1.784860 0.000000 C14H18N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:20,19,17,15,11,13,18,16,14,12,10,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:38OOOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s7;s3s8;s1s9;s4s10;s5;s5s6;s6s12;s12;s15;s14;s16s17;s16;s18;s7;s8;s9;s10;s11;s11;s13;s2;s3;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7340077 0.1583492 0.1549008 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= 12246 NPrTT= 62602 LenC2= 10574 LenP2D= 33845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.67D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.122626810619 -953.102208075563 0.020418735056 -953.390408491283 -0.288200415720 -953.425179164087 -0.034770672803 -953.462931115549 -0.037751951462 -953.466738287848 -0.003807172299 -953.466870551510 -0.000132263662 -953.466917804206 -0.000047252696 -953.466922667077 -0.000004862871 -953.467042060737 -0.000119393660 -953.467042386868 -0.000000326131 -953.467042424543 -0.000000037675 -953.467042562221 -0.000000137678 -953.467042576642 -0.000000014421 -953.467042577435 -0.000000000793 -953.467042577484 -0.000000000049 -953.467042577527 -0.000000000043 -953.467042578 17 9.490531656488e+02 -5.383616333507e+03 1.902344240402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907879. IVT= 189410 IEndB= 189410 NGot= 2818572288 MDV= 2427320318 LenX= 2427320318 LenY= 2427264181 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729742. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 4.15D+02 1.13D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.24D+02 2.00D+00. 114 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 4.20D-01 1.02D-01. 114 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 2.83D-04 1.47D-03. 87 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.36D-08 1.35D-05. 7 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.37D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 7.89D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 552 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.608 7.647 155.699 7.429 21.388 126.825 416.397 15.091 302.940 18.680 66.406 222.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2341.800S Tue Sep 5 17:18:01 2017 -18.80481 -18.79526 -18.77591 -18.75945 -14.06939 -13.99677 -10.02382 -9.99349 -9.98144 -9.96679 -9.96660 -9.95167 -9.95148 -9.93152 -9.92309 -9.91837 -9.91761 -9.90644 -9.90021 -9.89541 -0.99390 -0.96596 -0.94735 -0.93889 -0.92586 -0.82772 -0.78345 -0.72997 -0.71908 -0.70311 -0.69629 -0.64182 -0.63160 -0.62593 -0.58525 -0.56321 -0.55854 -0.53855 -0.53015 -0.51590 -0.49880 -0.47095 -0.46928 -0.45659 -0.44490 -0.43393 -0.42514 -0.40754 -0.40014 -0.39951 -0.39719 -0.38893 -0.38491 -0.37682 -0.36913 -0.35913 -0.35851 -0.34801 -0.34456 -0.33582 -0.32623 -0.31829 -0.31243 -0.30183 -0.29358 -0.28312 -0.27852 -0.26353 -0.24674 -0.23649 -0.22270 -0.22048 -0.20672 -0.20555 -0.05789 -0.02745 -0.00821 -0.00218 0.01854 0.05007 0.05317 0.06626 0.06772 0.07674 0.08382 0.09512 0.09990 0.10278 0.10814 0.11040 0.11521 0.11829 0.13076 0.13311 0.13784 0.13943 0.14537 0.15469 0.15488 0.16213 0.16323 0.16960 0.17697 0.18138 0.18870 0.19375 0.20787 0.21623 0.21888 0.22398 0.23273 0.23848 0.25270 0.25772 0.26002 0.27827 0.27870 0.27999 0.28694 0.29495 0.30880 0.30931 0.31333 0.32137 0.32376 0.34324 0.34396 0.35265 0.35720 0.36450 0.36757 0.37988 0.38365 0.38638 0.39271 0.39391 0.40081 0.41063 0.41373 0.41902 0.42976 0.43582 0.43918 0.44855 0.45440 0.47047 0.47664 0.48577 0.49393 0.50386 0.52650 0.53714 0.54638 0.56330 0.57647 0.60202 0.61379 0.62638 0.62838 0.65047 0.65803 0.66151 0.68633 0.69789 0.71638 0.74228 0.75775 0.77533 0.80988 0.81221 0.82260 0.82963 0.85984 0.86398 0.87346 0.87916 0.89388 0.90464 0.91585 0.91944 0.95451 0.96270 0.96491 0.97649 0.99025 1.00315 1.01089 1.02534 1.03508 1.04258 1.05556 1.07185 1.08435 1.09678 1.10746 1.11863 1.13080 1.14348 1.15299 1.18055 1.19230 1.20694 1.20939 1.21357 1.28024 1.31692 1.34560 1.36764 1.39599 1.40107 1.48644 1.53014 1.65880 1.67658 1.75068 1.82016 22.30053 22.40013 22.48282 22.50688 22.53773 22.55990 22.58764 22.61135 22.61877 22.62753 22.64592 22.68209 22.71492 22.79618 31.50041 31.55889 41.47410 41.48738 41.51411 41.56403 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.285898 -0.473158 -0.432699 -0.435067 -0.213015 -0.063653 -0.091830 -0.190742 -0.145197 -0.062265 -0.339390 0.327050 -0.243034 -0.038617 -0.569997 0.388336 -0.525194 0.361160 -0.821730 -0.817189 0.235601 0.252135 0.250439 0.251567 0.186921 0.238634 0.286946 0.383381 0.372723 0.234038 0.256253 0.354134 0.229439 0.227953 0.227239 0.225467 0.222833 0.236423 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 O O N N C C C C C C C C C C C C C C -0.285898 -0.089777 -0.059976 -0.080933 -0.213015 -0.063653 0.143771 0.061394 0.105243 0.189302 0.086165 0.327050 0.043912 -0.038617 -0.335959 0.388336 -0.268941 0.361160 -0.137099 -0.132466 0.00000 -1.30635024e+00 -1.83375008e+00 -1.58885503e-01 2.58608481e+02 7.64724237e+00 1.55698848e+02 7.42856092e+00 2.13879952e+01 1.26825226e+02 -6.6913 -4.2438 -0.0004 -0.0002 0.0003 4.1879 14.2198 35.3960 48.7099 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7825 35.3903 48.7059 72.6444 91.9885 118.7911 122.8930 133.4269 142.1031 165.9994 186.2608 227.2004 237.9369 250.8443 273.0465 289.4555 301.5781 315.5701 336.0563 346.6982 377.8241 410.5028 432.5074 443.3024 447.1679 490.5312 497.1588 534.0833 545.7082 571.7562 623.8282 656.4438 658.4844 715.9868 730.1205 766.2092 780.5903 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