Gaussian 09 GINC-KIMIK2065 CBGUSER 000173250 EM64L-G09RevD.01 23-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 272.1714999999998 0 1 AuxInfo=1/0/N:20,16,13,21,10,18,11,8,14,12,15,17,19,7,9,5,6,2,3,1,4/CRV:2.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:37OO1O1ONNCCCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s1s6s7;s6s8;s9;s6;s5;s11s12;s2s12;s11;s3s14;s15;s4s17s18;s18;s4;s7;s8;s10;s10;s13;s13;s13;s1;s16;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11309.inp" -scrdir="/scratch/" chk=000173250.chk nprocshared=4 mem=3800MB #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 000173250 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 16 16 16 16 14 14 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 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 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 0 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 (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 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 18 18 20 20 20 21 21 21 9 29 15 17 19 21 7 8 13 9 10 12 8 9 22 10 23 11 24 25 14 16 14 15 26 27 28 17 18 30 31 19 19 20 32 33 34 35 36 37 1.4239 0.9723 1.2264 1.226 1.3809 1.4138 1.4596 1.4577 1.4435 1.4861 1.4619 1.3819 1.492 1.4992 1.0796 1.5017 1.0789 1.5264 1.0944 1.0949 1.4585 1.3372 1.3353 1.4676 1.0948 1.0946 1.0965 1.4686 1.5012 1.0854 1.0831 1.4952 1.3495 1.5047 1.0949 1.0951 1.0943 1.0955 1.0956 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 19 7 8 9 9 10 5 5 8 8 9 5 5 7 7 10 1 1 1 6 6 7 6 6 6 8 8 24 9 9 14 6 6 14 5 5 5 26 26 27 11 11 12 2 2 12 11 11 30 3 3 14 15 15 19 4 4 17 18 18 18 32 32 33 4 4 4 35 35 36 1 4 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 29 21 13 13 10 12 12 9 22 9 22 22 10 23 10 23 23 6 7 11 7 11 11 8 24 25 24 25 25 14 16 16 14 15 15 26 27 28 27 28 28 12 17 17 12 18 18 30 31 31 14 19 19 19 20 20 17 18 18 32 33 34 33 34 34 35 36 37 36 37 37 106.9607 110.7401 118.8002 115.8308 112.4243 109.8621 127.0137 121.4805 118.2858 107.8655 120.7803 116.0478 119.6267 119.4697 109.3302 120.8123 115.7452 110.4536 110.265 109.7618 104.0414 101.8315 119.7903 103.915 109.6792 112.6625 110.6264 110.6101 109.2626 106.5364 124.9541 128.503 111.9549 124.8968 123.1343 110.1016 109.8268 113.5417 107.6704 107.885 107.6148 109.4007 129.3202 121.2503 121.6094 121.9008 116.4859 120.4614 122.6343 116.904 122.3758 120.8351 116.7891 120.3644 114.0347 125.6008 113.9634 124.0967 121.9391 110.4279 110.5162 112.0794 108.7384 107.6867 107.2587 111.5012 111.5497 108.1045 109.8914 107.8256 107.8088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 21 21 19 19 19 13 13 13 13 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 9 9 22 22 5 5 5 8 8 8 22 22 22 5 5 5 7 7 7 23 23 23 1 1 6 6 7 7 9 9 16 16 9 9 14 14 6 6 15 15 6 6 14 14 11 11 12 12 2 2 12 12 3 3 14 14 15 15 20 20 15 15 15 19 19 19 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 9 9 9 19 19 21 21 21 7 7 8 8 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 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 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 6 7 11 17 18 35 36 37 9 22 10 23 26 27 28 26 27 28 1 7 11 1 7 11 8 24 25 8 24 25 14 15 14 15 10 23 10 23 1 6 11 1 6 11 1 6 11 6 24 25 6 24 25 6 24 25 14 16 14 16 14 16 12 17 12 17 30 31 30 31 11 17 11 17 2 18 2 18 3 19 3 19 19 20 19 20 4 18 4 18 4 17 4 17 32 33 34 32 33 34 -43.2532 71.1867 -154.7543 -90.3087 90.0067 61.6105 -61.6701 179.9663 -161.4198 -5.3221 153.6984 0.1498 -153.2979 88.3067 -32.2223 -83.0811 158.5236 37.9946 102.0107 -16.305 -141.4492 -110.6886 130.9956 5.8515 14.4909 -103.8062 134.2555 -125.9914 115.7116 -6.2268 -3.346 177.9835 137.9421 -40.7284 -2.8848 135.2902 -139.6882 -1.5132 -171.5988 -53.1535 59.5962 -107.3126 11.1327 123.8823 31.8005 150.2458 -97.0045 58.2229 175.8653 -62.9262 -6.762 110.8804 -127.9112 -147.2791 -29.6367 91.5717 110.8298 -70.0311 -6.2118 172.9273 -120.1381 59.0009 4.7395 -177.2261 -174.3589 3.6755 0.5764 -179.2419 179.5218 -0.2965 -0.9923 -179.2136 177.7056 -0.5158 -3.4151 177.289 178.0574 -1.2385 3.924 -176.1685 -178.2447 1.6627 -177.4502 2.6691 1.8434 -178.0373 -0.8062 178.886 179.2849 -1.0229 178.9396 -0.7208 -1.1944 179.1452 62.1048 -58.2528 -177.833 -117.7686 121.8738 2.2936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11229 LenP2D= 36497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.24D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00119 0.00289 0.00820 0.00902 0.01057 0.01159 0.01218 0.01400 0.01423 0.01475 0.01651 0.01716 0.01856 0.01905 0.02148 0.02196 0.02785 0.02932 0.03111 0.03974 0.04147 0.04420 0.04669 0.04793 0.05903 0.06266 0.06692 0.07080 0.07117 0.07214 0.07886 0.08095 0.08342 0.09260 0.09349 0.09849 0.10416 0.11059 0.11818 0.14276 0.15304 0.15620 0.15951 0.15990 0.16008 0.16083 0.16122 0.16215 0.16252 0.16623 0.17105 0.17280 0.17593 0.19449 0.21778 0.22714 0.23366 0.23939 0.24765 0.24856 0.24996 0.25112 0.25464 0.25656 0.27725 0.28448 0.29385 0.30835 0.30909 0.31721 0.32178 0.32532 0.33518 0.33806 0.33975 0.34091 0.34254 0.34276 0.34294 0.34308 0.34374 0.34428 0.34610 0.34779 0.35096 0.35297 0.35379 0.35622 0.35928 0.36011 0.36113 0.37075 0.38046 0.39251 0.40728 0.43634 0.46859 0.50834 0.52884 0.58047 0.58552 0.65680 0.85495 0.92397 RFO step: Lambda=-9.63228443D-08. 1 2 3 0.00118917 0.00000146 0.00000000 0.00000135 0.00000017 0.00000017 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 2.76884 1.87939 2.42328 2.42554 2.60807 2.80312 2.84555 2.85432 2.80641 2.85430 2.80757 2.59967 2.89304 2.89452 2.07117 2.89646 2.07098 2.90166 2.09124 2.07927 2.77371 2.56898 2.64423 2.82287 2.08541 2.08510 2.10662 2.72749 2.77519 2.06887 2.06607 2.88702 2.63424 2.85397 2.08115 2.08886 2.08904 2.08101 2.07928 2.08090 1.90032 2.17374 2.02075 2.03689 1.97566 1.90840 2.24352 1.99639 2.09462 1.88467 2.14262 2.06729 1.95293 2.09109 1.90030 2.12305 2.10047 1.97291 1.90506 1.87486 1.78272 1.80739 2.11973 1.79049 1.94016 1.91530 1.94079 1.98662 1.88976 1.85289 2.16662 2.26270 1.95279 2.17718 2.15321 1.89155 1.89047 1.99785 1.89364 1.89413 1.89396 1.90206 2.26349 2.11723 2.10428 2.14832 2.03055 2.11181 2.10007 2.07095 2.15751 2.11049 2.01485 2.09552 2.06969 2.11788 2.12482 2.00445 2.15366 1.91454 1.93820 1.93956 1.90604 1.90562 1.85877 1.93730 1.93471 1.80080 1.90109 1.94251 1.94650 -1.17857 0.79249 3.12186 0.07886 -3.08615 0.98164 -1.13360 3.06390 -2.70611 -0.08852 2.69209 0.09026 -2.73055 1.50144 -0.61406 -1.52765 2.70435 0.58885 1.62878 -0.41570 -2.63111 -2.03059 2.20812 -0.00729 0.37951 -1.69624 2.49699 -2.12220 2.08524 -0.00472 0.03538 -3.10434 2.55621 -0.58352 -0.05997 2.50433 -2.56550 -0.00121 -2.94135 -0.84869 1.14746 -1.82188 0.27078 2.26693 0.71549 2.80815 -1.47889 0.92953 3.00484 -1.13837 -0.18205 1.89326 -2.24995 -2.75509 -0.67979 1.46019 2.07051 -1.02758 -0.02110 -3.11920 -2.00462 1.18047 0.04249 -3.13000 3.13733 -0.03516 -0.02947 3.08303 -3.11680 -0.00430 -0.04977 3.11966 3.08999 -0.02378 0.02251 -3.11062 -3.11700 0.03305 -0.01056 -3.12454 3.09683 -0.01715 -3.13166 -0.00443 0.00124 3.12846 0.05331 -3.06283 -3.11509 0.05196 3.12185 -0.04360 -0.00497 3.11276 0.00589 -2.10265 2.11478 3.13293 1.02438 -1.04137 -0.00005 0.00000 -0.00002 -0.00002 0.00003 -0.00007 0.00004 0.00004 0.00006 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00000 0.00003 -0.00002 0.00004 0.00003 0.00012 0.00015 0.00008 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00009 0.00000 0.00000 -0.00001 -0.00007 0.00000 0.00006 -0.00014 0.00010 -0.00004 0.00003 0.00001 0.00003 -0.00005 -0.00019 -0.00022 -0.00006 0.00001 -0.00003 -0.00003 -0.00010 -0.00002 0.00004 0.00007 -0.00009 -0.00007 -0.00001 0.00003 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0.00001 -0.00003 0.00001 0.00014 -0.00014 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00003 -0.00006 0.00000 -0.00006 0.00006 -0.00011 0.00007 0.00004 0.00002 0.00014 -0.00016 -0.00068 0.00074 -0.00007 0.00008 -0.00010 0.00004 -0.00001 0.00001 -0.00001 -0.00247 -0.00254 -0.00256 0.00250 0.00206 -0.00275 -0.00272 -0.00267 -0.00022 -0.00042 0.00035 0.00046 0.00024 0.00023 0.00021 -0.00008 -0.00009 -0.00011 -0.00042 -0.00041 -0.00023 -0.00062 -0.00061 -0.00043 0.00041 0.00056 0.00054 0.00066 0.00080 0.00078 0.00037 0.00037 0.00012 0.00012 -0.00003 0.00001 -0.00015 -0.00010 0.00014 0.00019 0.00001 0.00019 0.00025 0.00006 0.00035 0.00041 0.00023 -0.00021 -0.00028 -0.00029 -0.00022 -0.00029 -0.00031 -0.00031 -0.00038 -0.00040 0.00049 0.00041 0.00033 0.00026 0.00056 0.00048 -0.00014 -0.00037 -0.00006 -0.00029 0.00014 0.00009 0.00004 0.00000 -0.00014 0.00007 -0.00014 0.00007 0.00029 0.00025 0.00029 0.00025 -0.00022 -0.00006 -0.00048 -0.00031 -0.00033 -0.00026 -0.00029 -0.00021 -0.00005 0.00043 -0.00021 0.00027 0.00049 0.00004 0.00041 -0.00004 0.00286 0.00361 0.00370 0.00294 0.00368 0.00378 -0.00028 0.00000 0.00000 -0.00007 0.00012 -0.00004 0.00030 0.00033 0.00025 0.00013 -0.00005 0.00004 -0.00002 0.00009 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00010 0.00001 -0.00001 0.00002 -0.00001 -0.00006 0.00006 0.00003 0.00009 -0.00016 -0.00055 -0.00054 -0.00013 -0.00001 -0.00007 -0.00001 -0.00019 0.00000 0.00013 0.00004 -0.00013 -0.00008 -0.00006 0.00013 0.00007 0.00012 0.00005 0.00023 -0.00011 -0.00005 -0.00025 0.00002 -0.00004 0.00003 -0.00010 0.00007 0.00002 0.00006 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00005 -0.00004 -0.00002 0.00003 0.00003 0.00005 0.00001 -0.00002 0.00001 0.00012 -0.00012 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00003 -0.00007 -0.00004 0.00008 -0.00004 -0.00010 0.00000 0.00009 -0.00006 0.00017 -0.00015 -0.00030 0.00037 -0.00003 0.00020 -0.00020 0.00009 0.00002 0.00001 -0.00012 -0.00398 -0.00402 -0.00412 0.00160 0.00152 -0.00319 -0.00321 -0.00303 -0.00042 -0.00073 0.00046 0.00069 0.00031 0.00031 0.00029 -0.00022 -0.00022 -0.00024 -0.00056 -0.00061 -0.00026 -0.00089 -0.00095 -0.00059 0.00057 0.00070 0.00068 0.00097 0.00109 0.00107 0.00038 0.00047 -0.00004 0.00005 -0.00011 0.00013 -0.00037 -0.00013 0.00022 0.00033 0.00005 0.00031 0.00042 0.00014 0.00060 0.00071 0.00043 -0.00025 -0.00034 -0.00034 -0.00028 -0.00036 -0.00036 -0.00054 -0.00062 -0.00062 0.00081 0.00067 0.00059 0.00045 0.00090 0.00077 -0.00040 -0.00063 -0.00025 -0.00048 0.00024 0.00032 0.00006 0.00014 0.00002 0.00023 -0.00006 0.00014 0.00023 0.00008 0.00032 0.00018 -0.00002 0.00000 -0.00028 -0.00025 -0.00053 -0.00041 -0.00038 -0.00026 -0.00002 0.00007 -0.00005 0.00005 0.00036 0.00027 0.00024 0.00015 0.00251 0.00281 0.00284 0.00262 0.00293 0.00296 2.76856 1.87940 2.42328 2.42548 2.60819 2.80308 2.84585 2.85465 2.80667 2.85443 2.80752 2.59971 2.89302 2.89461 2.07118 2.89648 2.07096 2.90169 2.09124 2.07926 2.77367 2.56899 2.64425 2.82287 2.08541 2.08511 2.10660 2.72749 2.77520 2.06887 2.06607 2.88708 2.63414 2.85399 2.08114 2.08888 2.08903 2.08095 2.07934 2.08093 1.90041 2.17359 2.02020 2.03635 1.97553 1.90839 2.24345 1.99637 2.09442 1.88467 2.14275 2.06732 1.95279 2.09101 1.90024 2.12318 2.10054 1.97303 1.90511 1.87509 1.78261 1.80734 2.11949 1.79051 1.94012 1.91533 1.94069 1.98669 1.88978 1.85294 2.16661 2.26267 1.95279 2.17717 2.15322 1.89150 1.89043 1.99782 1.89367 1.89416 1.89401 1.90207 2.26347 2.11724 2.10440 2.14820 2.03055 2.11182 2.10006 2.07095 2.15756 2.11051 2.01478 2.09548 2.06977 2.11784 2.12473 2.00445 2.15375 1.91448 1.93837 1.93941 1.90574 1.90599 1.85875 1.93750 1.93451 1.80089 1.90111 1.94252 1.94638 -1.18254 0.78848 3.11774 0.08046 -3.08463 0.97845 -1.13681 3.06087 -2.70653 -0.08925 2.69255 0.09095 -2.73025 1.50176 -0.61376 -1.52787 2.70413 0.58861 1.62822 -0.41631 -2.63137 -2.03148 2.20717 -0.00788 0.38008 -1.69554 2.49767 -2.12124 2.08633 -0.00365 0.03576 -3.10387 2.55617 -0.58347 -0.06007 2.50446 -2.56587 -0.00134 -2.94113 -0.84837 1.14750 -1.82157 0.27119 2.26706 0.71609 2.80885 -1.47846 0.92928 3.00450 -1.13871 -0.18232 1.89290 -2.25031 -2.75563 -0.68041 1.45957 2.07132 -1.02692 -0.02052 -3.11875 -2.00372 1.18123 0.04209 -3.13063 3.13708 -0.03564 -0.02923 3.08335 -3.11674 -0.00416 -0.04974 3.11989 3.08992 -0.02363 0.02274 -3.11054 -3.11668 0.03323 -0.01058 -3.12454 3.09655 -0.01740 -3.13219 -0.00484 0.00086 3.12820 0.05328 -3.06276 -3.11514 0.05201 3.12221 -0.04333 -0.00473 3.11291 0.00840 -2.09984 2.11762 3.13555 1.02731 -1.03841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.006336 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.830701e-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 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 18 18 20 20 20 21 21 21 9 29 15 17 19 21 7 8 13 9 10 12 8 9 22 10 23 11 24 25 14 16 14 15 26 27 28 17 18 30 31 19 19 20 32 33 34 35 36 37 1.4652 0.9945 1.2823 1.2835 1.3801 1.4833 1.5058 1.5104 1.4851 1.5104 1.4857 1.3757 1.5309 1.5317 1.096 1.5327 1.0959 1.5355 1.1066 1.1003 1.4678 1.3594 1.3993 1.4938 1.1036 1.1034 1.1148 1.4433 1.4686 1.0948 1.0933 1.5277 1.394 1.5103 1.1013 1.1054 1.1055 1.1012 1.1003 1.1012 -DE/DX = -0.0001|-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 = 0.0001|-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 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 9 19 7 8 9 9 10 5 5 8 8 9 5 5 7 7 10 1 1 1 6 6 7 6 6 6 8 8 24 9 9 14 6 6 14 5 5 5 26 26 27 11 11 12 2 2 12 11 11 30 3 3 14 15 15 19 4 4 17 18 18 18 32 32 33 4 4 4 35 35 36 1 4 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 29 21 13 13 10 12 12 9 22 9 22 22 10 23 10 23 23 6 7 11 7 11 11 8 24 25 24 25 25 14 16 16 14 15 15 26 27 28 27 28 28 12 17 17 12 18 18 30 31 31 14 19 19 19 20 20 17 18 18 32 33 34 33 34 34 35 36 37 36 37 37 108.88 124.5462 115.7803 116.7055 113.1972 109.3434 128.5443 114.3846 120.0128 107.9834 122.7631 118.4467 111.8944 119.8106 108.879 121.6419 120.3479 113.0391 109.1517 107.4218 102.1424 103.5557 121.4517 102.5877 111.1631 109.7386 111.1993 113.8251 108.275 106.1625 124.1384 129.6431 111.8869 124.7433 123.3697 108.3776 108.3159 114.4682 108.4975 108.5256 108.5162 108.9799 129.6885 121.3083 120.5665 123.0897 116.3419 120.9979 120.325 118.6566 123.6163 120.9219 115.4426 120.0646 118.5845 121.3456 121.7435 114.8465 123.3955 109.695 111.0509 111.1285 109.2083 109.1838 106.4999 110.9994 110.8508 103.1782 108.9244 111.2977 111.5263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 21 21 19 19 19 13 13 13 13 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 9 9 22 22 5 5 5 8 8 8 22 22 22 5 5 5 7 7 7 23 23 23 1 1 6 6 7 7 9 9 16 16 9 9 14 14 6 6 15 15 6 6 14 14 11 11 12 12 2 2 12 12 3 3 14 14 15 15 20 20 15 15 15 19 19 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 9 19 19 21 21 21 7 7 8 8 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 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 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 6 7 11 17 18 35 36 37 9 22 10 23 26 27 28 26 27 28 1 7 11 1 7 11 8 24 25 8 24 25 14 15 14 15 10 23 10 23 1 6 11 1 6 11 1 6 11 6 24 25 6 24 25 6 24 25 14 16 14 16 14 16 12 17 12 17 30 31 30 31 11 17 11 17 2 18 2 18 3 19 3 19 19 20 19 20 4 18 4 18 4 17 4 17 32 33 34 32 33 -67.527 45.4065 178.8695 4.5184 -176.8236 56.2439 -64.9503 175.5485 -155.0489 -5.0718 154.2454 5.1718 -156.4492 86.0262 -35.1828 -87.5279 154.9476 33.7385 93.3222 -23.8178 -150.7514 -116.3441 126.516 -0.4177 21.7443 -97.1871 143.0668 -121.5932 119.4754 -0.2707 2.0273 -177.8655 146.4598 -33.433 -3.4359 143.4874 -146.9925 -0.0692 -168.5269 -48.6266 65.7444 -104.3859 15.5143 129.8854 40.9947 160.8949 -84.7341 53.2584 172.1644 -65.224 -10.4305 108.4756 -128.9128 -157.8552 -38.9492 83.6625 118.6315 -58.8763 -1.2091 -178.7169 -114.8564 67.6358 2.4348 -179.3357 179.7558 -2.0146 -1.6887 176.6446 -178.5795 -0.2463 -2.8514 178.7432 177.0431 -1.3623 1.2897 -178.2256 -178.5912 1.8936 -0.6052 -179.0232 177.4351 -0.9828 -179.431 -0.254 0.0709 179.2478 3.0542 -175.4872 -178.4816 2.977 178.8687 -2.4982 -0.285 178.348 0.3376 -120.4732 121.168 179.5036 58.6927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.1714999999998 AuxInfo=1/0/N:20,16,13,21,10,18,11,8,14,12,15,17,19,7,9,5,6,2,3,1,4/CRV:2.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:37OO1O1ONNCCCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s1s6s7;s6s8;s9;s6;s5;s11s12;s2s12;s11;s3s14;s15;s4s17s18;s18;s4;s7;s8;s10;s10;s13;s13;s13;s1;s16;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058111 0.000000 5.197357 5.350901 0.000000 6.916066 4.794152 2.692697 0.000000 3.769850 5.110069 5.759300 7.158971 0.000000 2.390592 2.903065 4.615548 5.589007 2.889723 0.000000 2.398763 5.113942 5.550670 7.202976 1.459620 2.353125 0.000000 3.306533 4.528641 6.316237 7.488878 1.457707 2.334169 1.492022 0.000000 1.423931 4.345465 4.482680 6.125188 2.581403 1.486079 1.499221 2.417905 0.000000 3.288606 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1.375688 3.387725 3.499706 2.355936 2.578174 2.334160 0.000000 4.967184 6.060994 6.676598 8.086733 1.485089 4.217975 2.533399 2.550112 3.855982 3.839349 4.467199 4.867199 0.000000 3.392365 3.696634 2.404567 3.793944 3.756525 2.299048 3.573389 4.202239 2.401430 3.677088 1.467785 1.399268 5.052990 0.000000 4.760620 1.282346 4.252727 3.702539 4.431926 2.542882 4.682243 4.427633 3.804245 3.227433 3.771223 1.493799 5.798803 2.547312 0.000000 3.014297 6.072925 3.165112 5.766832 4.098770 3.709593 3.383766 4.736475 2.559049 4.937258 1.359446 3.660902 4.971659 2.559022 5.046005 0.000000 4.718287 4.252106 1.283542 2.541141 4.945102 3.658492 4.939686 5.554485 3.823564 4.974771 2.635029 2.477919 6.117402 1.443327 2.971112 3.257690 0.000000 5.791222 2.420205 3.721764 2.337675 5.489820 3.816490 5.808231 5.739278 4.839315 4.655350 4.366763 2.516939 6.764552 2.919112 1.468570 5.444533 2.573237 0.000000 5.757967 3.663568 2.448837 1.380134 5.690959 4.203581 5.901418 6.177434 4.832465 5.318697 3.939341 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5.270749 6.023186 6.206029 8.491081 3.976678 2.573818 0.000000 4.335216 2.420909 6.221940 6.413943 2.872078 2.126540 3.325177 2.218663 3.363362 1.100303 4.303623 2.714831 4.079057 3.957232 2.871207 5.592550 5.063186 4.265616 5.125645 5.105143 7.619465 4.347974 2.846565 1.788565 0.000000 5.844389 6.062564 7.207663 8.286828 2.111093 4.717105 3.424694 3.017405 4.657529 4.126739 5.255804 5.259778 1.103551 5.602507 5.945432 5.874121 6.572134 6.882714 7.151922 7.886356 9.078987 3.760547 3.079923 4.996422 4.088046 0.000000 5.272911 6.609483 6.322159 7.961283 2.110179 4.707096 2.987104 3.432497 4.137770 4.627739 4.396134 5.159272 1.103390 5.054133 6.156805 4.643407 5.960980 6.939628 6.864663 8.152302 8.496658 3.036972 3.772785 5.555318 4.876873 1.791068 0.000000 5.069044 6.788233 7.514942 9.057729 2.195366 4.734760 2.718103 2.732584 4.219055 4.219565 5.035390 5.596904 1.114777 5.810184 6.606444 5.441108 6.975634 7.672066 7.827761 8.853940 9.747855 2.540013 2.555433 4.889953 4.619498 1.800639 1.800402 0.000000 0.994533 5.426105 6.232183 7.800303 3.897313 2.733705 2.511818 3.090812 2.019651 3.129067 3.291900 3.893269 4.990825 4.169588 5.147664 3.939832 5.550026 6.329427 6.471835 7.640613 8.498847 2.673298 3.582107 3.000570 4.215729 5.823084 5.466669 4.928243 0.000000 2.938085 6.834743 4.230388 6.860880 4.251865 4.203792 3.313498 4.806295 2.804942 5.259638 2.140014 4.456471 4.931396 3.529426 5.910065 1.094797 4.345389 6.446025 5.821946 7.955997 6.953360 3.153900 5.595251 5.853123 6.042346 5.942514 4.587240 5.190063 3.754626 0.000000 4.006962 6.542227 2.529387 5.369761 4.946097 4.512243 4.408920 5.708024 3.548375 5.816183 2.131740 4.168500 5.758410 2.854022 5.396165 1.093316 3.039578 5.504244 4.564527 6.964379 5.228307 4.617358 6.672541 6.533841 6.363666 6.597025 5.297415 6.317052 4.965982 1.882006 0.000000 7.292509 2.410728 5.845850 3.842559 6.704752 5.071748 7.187235 6.693249 6.398148 5.408950 6.272935 4.081305 7.920724 4.903997 2.596389 7.462299 4.721387 2.148211 3.428603 1.101299 5.316807 8.272753 7.514593 5.803242 4.702133 7.800436 8.288396 8.798106 7.617676 8.404612 7.617425 0.000000 7.632623 3.668463 5.212996 2.736213 7.601987 5.756420 7.903229 7.721715 6.861864 6.475144 6.389368 4.546184 8.869420 4.939873 3.299749 7.392303 4.317592 2.168415 2.852191 1.105375 4.069969 8.934798 8.658810 6.887723 5.978496 8.898500 9.071397 9.776451 8.130396 8.419135 7.319506 1.798815 0.000000 7.915383 3.673745 5.179652 2.754043 7.022910 5.778769 7.642060 7.382224 6.868370 6.328606 6.377353 4.557056 8.103996 4.939394 3.304846 7.373949 4.308175 2.169462 2.859717 1.105473 4.117092 8.688390 8.291287 6.950888 5.655073 7.972361 8.248118 9.102084 8.408317 8.401683 7.302549 1.798623 1.771449 0.000000 7.285268 6.415176 2.515511 2.140973 7.915921 6.508969 7.884066 8.537319 6.673418 7.838335 5.370155 5.262619 9.007327 4.371235 5.235690 5.531542 2.994402 4.122057 2.851189 4.767128 1.101224 8.587194 9.632826 8.489984 7.835384 9.416159 8.715368 9.894633 8.175163 6.569967 4.824483 5.818691 4.498855 4.875832 0.000000 7.684451 6.501024 2.481818 2.138426 7.460869 6.631334 7.726873 8.338522 6.782950 7.823207 5.448080 5.365539 8.349166 4.458446 5.319949 5.588019 3.045883 4.178923 2.902183 4.799838 1.100307 8.434613 9.412954 8.649185 7.691603 8.637063 7.941370 9.327941 8.559381 6.630984 4.862739 5.863893 4.852517 4.555379 1.791457 0.000000 8.685477 6.777244 3.828134 2.039031 8.736845 7.496228 8.973258 9.425963 7.890905 8.659753 6.676532 6.146946 9.755986 5.493047 5.737929 6.980686 4.079610 4.360818 3.347755 4.481829 1.101163 9.769768 10.502589 9.362328 8.433582 9.980112 9.473647 10.741307 9.518042 8.052222 6.313757 5.578569 4.157769 4.233753 1.818279 1.819997 0.000000 0.5227518 0.2290976 0.1903805 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11194 LenP2D= 36256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.38D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -989.804706271317 -989.836919136610 -0.032212865293 -988.196077780324 1.640841356286 -989.960758534675 -1.764680754351 -989.965294115046 -0.004535580371 -990.105110241562 -0.139816126517 -990.161912604758 -0.056802363196 -990.192439724762 -0.030527120004 -990.195972266205 -0.003532541442 -990.196931146151 -0.000958879946 -990.196971897046 -0.000040750895 -990.196976616817 -0.000004719772 -990.197361488841 -0.000384872024 -990.197360455620 0.000001033221 -990.197361420105 -0.000000964485 -990.197362172114 -0.000000752008 -990.197362364602 -0.000000192488 -990.197362372680 -0.000000008079 -990.197362373391 -0.000000000711 -990.197362373492 -0.000000000100 -990.197362373509 -0.000000000017 -990.197362373508 0.000000000001 -990.197362374 22 9.873291925437e+02 -5.801369334703e+03 2.079737881596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 498073600 MDV= 65593475 LenX= 65593475 LenY= 65534470 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67747030e+00 1.10718389e+00 1.24316155e+00 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 8 8 8 8 7 7 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 -0.003363986 -0.020623222 -0.015095853 -0.011128175 0.064367992 -0.005257952 0.016584854 -0.065794078 0.007786898 0.007448147 0.008291932 -0.026540367 0.037754868 0.002266090 0.018634439 0.004426986 0.009733429 -0.002144235 -0.023501783 -0.015633167 -0.014907732 -0.017360413 0.025303342 -0.012770362 0.028114733 -0.006711462 0.017891802 0.005294899 0.010785978 0.006151608 0.004200038 0.005041543 -0.001673694 -0.011551383 0.039075830 0.001402668 -0.005414277 -0.008824721 0.010517065 0.018993966 -0.047348096 0.004957989 0.013222004 -0.051945319 0.002999211 -0.007307081 -0.018760058 0.001751659 -0.029191245 0.043467663 -0.011780051 -0.000618019 0.028010480 -0.000675898 -0.006706070 -0.009402815 -0.006009757 0.006665789 -0.008109448 0.000527957 0.015444327 -0.010224121 0.030124120 -0.010025566 -0.006858054 -0.004143631 -0.013021093 0.004513966 0.002622879 -0.004019616 0.008463097 -0.001370298 0.006782284 0.003654368 -0.000196825 0.001986179 0.004552743 0.003585004 0.001267648 -0.005840094 0.002127870 -0.012752292 0.001035400 -0.004712440 -0.008437145 0.014415385 -0.010146066 -0.007091630 -0.002891250 -0.000142622 0.007079824 -0.002708532 -0.001081760 -0.002897081 0.006641547 0.002490672 -0.002410237 0.005775122 -0.002941987 0.004290348 -0.004711614 0.000368311 -0.005853598 -0.004130292 0.003828453 -0.001755262 0.007572861 0.005256814 0.004849063 -0.002452423 -0.001433889 0.065794078 0.016564643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -990.240140361782 -990.240158030450 -0.000017668669 -990.240154487866 0.000003542585 -990.240158139098 -0.000003651232 -990.240158299081 -0.000000159983 -990.240158304798 -0.000000005717 -990.240158321029 -0.000000016231 -990.240158321178 -0.000000000149 -990.240158321254 -0.000000000076 -990.240158321260 -0.000000000006 -990.240158321 10 9.856817870145e+02 -5.755969810895e+03 2.058398954078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 498073600 MDV= 65593475 LenX= 65593475 LenY= 65534470 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811353 -18.781464 -18.755428 -18.751354 -14.050035 -14.023805 -10.012237 -9.992245 -9.991266 -9.985251 -9.967181 -9.958927 -9.955951 -9.952978 -9.948023 -9.931382 -9.921430 -9.918547 -9.912424 -9.890688 -9.880599 -0.985871 -0.968228 -0.945207 -0.937306 -0.919346 -0.883350 -0.774221 -0.744280 -0.717135 -0.686395 -0.670903 -0.662435 -0.632759 -0.619506 -0.592434 -0.573303 -0.549123 -0.536602 -0.532100 -0.497485 -0.487051 -0.474907 -0.465722 -0.451609 -0.441727 -0.423318 -0.418057 -0.410817 -0.403552 -0.397541 -0.389532 -0.382685 -0.377475 -0.372887 -0.368309 -0.366538 -0.356243 -0.353364 -0.343239 -0.340953 -0.335458 -0.319852 -0.314762 -0.308250 -0.305982 -0.295216 -0.290912 -0.289659 -0.255948 -0.246201 -0.212224 -0.209988 -0.203317 -0.201847 -0.178811 -0.136356 -0.059769 -0.017539 0.007528 0.030150 0.032826 0.037912 0.061921 0.076782 0.082123 0.088776 0.094956 0.101115 0.103401 0.110368 0.118187 0.122353 0.134959 0.141487 0.147074 0.149588 0.158914 0.159501 0.167098 0.169301 0.173713 0.177283 0.178864 0.190810 0.195390 0.196210 0.200480 0.208051 0.212108 0.216182 0.225730 0.230967 0.241148 0.248231 0.253569 0.258412 0.259723 0.263155 0.268893 0.273306 0.279694 0.284211 0.285452 0.293907 0.304980 0.311389 0.313291 0.325344 0.330539 0.335609 0.348434 0.350397 0.353028 0.365633 0.375643 0.379152 0.393396 0.395322 0.407217 0.410799 0.416207 0.430241 0.440856 0.443336 0.459602 0.462967 0.477042 0.479059 0.487535 0.492288 0.504451 0.510012 0.519065 0.534910 0.547845 0.564307 0.572092 0.577159 0.594599 0.599694 0.628533 0.634203 0.638957 0.654420 0.677343 0.699981 0.723964 0.739242 0.747888 0.759525 0.770868 0.781467 0.791651 0.833850 0.834496 0.853159 0.861724 0.879983 0.884568 0.889050 0.902902 0.905915 0.908551 0.929801 0.941006 0.957673 0.965527 1.004509 1.027303 1.030011 1.048222 1.058268 1.066958 1.071076 1.076687 1.087432 1.093509 1.096068 1.120049 1.129467 1.144675 1.150976 1.167643 1.183045 1.201791 1.211756 1.220936 1.226473 1.250414 1.276190 1.307660 1.335364 1.378273 1.409894 1.454145 1.556482 1.675197 1.708569 1.753461 1.806132 22.285748 22.462317 22.512084 22.527055 22.536404 22.573141 22.584234 22.599503 22.617902 22.641577 22.648036 22.665501 22.711939 22.747520 22.794095 31.487828 31.557974 41.528882 41.531163 41.546540 41.584512 29.116125 29.116883 29.117258 29.117163 22.044631 22.048456 15.959195 15.954633 15.954721 15.955111 15.951672 15.956704 15.955044 15.957353 15.958247 15.957657 15.953476 15.953628 15.950065 15.954630 15.955793 2.534269 2.166112 2.572151 2.658059 1.983688 1.956572 1.640687 1.623127 1.707569 1.642292 1.614121 1.674338 1.708353 1.542264 1.798200 1.505067 1.580881 1.501692 1.621968 1.451155 1.577199 1.519422 1.541226 1.510321 1.503266 1.510062 1.311890 1.371829 1.222761 1.222556 1.406943 1.165702 1.509748 1.321447 1.488346 2.099839 1.539329 1.214222 1.504847 1.479728 1.509895 1.568365 1.638851 1.573929 1.574708 2.086757 1.981450 1.743571 1.886094 1.852968 2.285096 1.920726 2.235014 2.004653 1.587119 2.094460 1.549763 2.038741 1.768085 1.886842 1.762024 1.748308 1.647927 1.583342 1.404043 1.670170 1.412971 1.481228 1.538435 1.667461 1.760190 1.283600 1.501682 1.687180 1.895614 1.499007 1.681378 1.860139 1.222565 1.599534 1.570799 1.156819 1.263532 1.521241 1.289874 1.522971 1.110532 1.600145 1.756663 1.512401 1.295103 1.418847 1.724219 1.513383 1.532404 1.301367 1.586037 1.360196 1.474991 1.926155 1.826517 1.470781 1.979159 1.797054 1.808457 1.855412 1.692642 2.236967 1.866544 1.945966 2.187374 2.387914 2.229102 1.899894 2.131238 1.788883 1.925180 2.041209 2.313545 2.141737 2.066751 2.376258 1.957542 1.904271 2.454459 1.928410 2.376577 2.573066 2.820607 1.649244 1.788513 1.811613 2.031054 2.293764 2.030730 2.741868 1.942318 2.299722 2.380954 2.156293 2.093158 2.117985 2.460324 2.313104 2.459674 2.396099 2.413210 2.507135 2.410240 2.378125 2.633661 2.552763 2.584939 2.732724 2.623269 2.914856 2.652252 2.740043 2.874717 2.696053 2.661849 2.734420 2.844938 2.934316 2.882879 2.884094 2.911815 2.787186 2.835063 2.605810 2.656544 2.579078 2.550981 2.813390 2.674839 2.662388 2.769461 2.621230 2.690400 2.902505 2.924960 2.848947 2.662563 2.820042 2.942281 2.920913 2.926994 2.809193 2.773135 2.951391 2.914837 3.220566 3.095871 3.144890 3.935401 4.379446 5.163266 5.260599 5.064453 5.369956 57.415729 57.414721 57.395022 57.401347 57.395418 57.405995 57.411961 57.396996 57.388581 57.388741 57.394681 57.396666 57.410510 57.392847 57.388298 80.073415 80.071426 105.844644 105.844427 105.844776 105.838811 9.856817870145D+02 PT16376.800S 2017-09-24T00:35:19.000+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 O O O O N N 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 -0.373055 -0.153819 -0.157288 -0.218693 -0.115031 -0.222686 -0.258547 -0.198033 -0.042380 -0.425937 0.599005 0.121450 -0.654405 -0.000522 -0.052744 -0.751544 -0.088569 0.328613 0.006502 -0.803218 -0.548628 0.291552 0.269700 0.228126 0.253889 0.241653 0.248988 0.191553 0.347726 0.224909 0.274739 0.241401 0.255762 0.245874 0.239178 0.215429 0.239051 0.00000 -14.02380 -10.01224 -9.99225 -9.99127 -9.98525 -9.96718 -9.95893 -9.95595 -9.95298 -9.94802 -9.93138 -9.92143 -9.91855 -9.91242 -9.89069 -9.88060 -0.98587 -0.96823 -0.94521 -0.93731 -0.91935 -0.88335 -0.77422 -0.74428 -0.71714 -0.68639 -0.67090 -0.66244 -0.63276 -0.61951 -0.59243 -0.57330 -0.54912 -0.53660 -0.53210 -0.49748 -0.48705 -0.47491 -0.46572 -0.45161 -0.44173 -0.42332 -0.41806 -0.41082 -0.40355 -0.39754 -0.38953 -0.38269 -0.37748 -0.37289 -0.36831 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0.87998 0.88457 0.88905 0.90290 0.90592 0.90855 0.92980 0.94101 0.95767 0.96553 1.00451 1.02730 1.03001 1.04822 1.05827 1.06696 1.07108 1.07669 1.08743 1.09351 1.09607 1.12005 1.12947 1.14467 1.15098 1.16764 1.18305 1.20179 1.21176 1.22094 1.22647 1.25041 1.27619 1.30766 1.33536 1.37827 1.40989 1.45415 1.55648 1.67520 1.70857 1.75346 1.80613 22.28575 22.46232 22.51208 22.52705 22.53640 22.57314 22.58423 22.59950 22.61790 22.64158 22.64804 22.66550 22.71194 22.74752 22.79410 31.48783 31.55797 41.52888 41.53116 41.54654 41.58451 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81135 -18.78146 -18.75543 -18.75135 -14.05004 -14.02380 -10.01224 -9.99225 -9.99127 -9.98525 -9.96718 -9.95893 -9.95595 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13241 0.85931 0.95190 0.92185 1.17500 1.20017 1.04981 0.36775 0.41472 0.31527 1.13255 0.85914 0.97525 0.87723 1.29202 1.07256 0.99165 0.41293 0.24117 0.36463 1.13254 0.85915 0.97272 0.88185 1.30258 1.06075 0.99759 0.41385 0.24983 0.37029 1.13230 0.85940 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0.000046248 -0.000066731 0.000043219 0.000143238 0.000020331 0.000072984 -0.000000215 0.000024952 -0.000022563 -0.000037030 -0.000007998 -0.000040684 -0.000055508 0.000019700 -0.000047220 -0.000021459 -0.000049183 -0.000080109 0.000013490 -0.000005480 0.000009966 0.000008411 0.000001011 0.000015859 0.000018006 -0.000023150 0.000033328 -0.000075554 -0.000017202 0.000009615 -0.000009993 0.000008129 -0.000011751 -0.000000458 0.000014358 -0.000010954 -0.000001022 0.000004204 0.000000356 0.000027978 -0.000054406 0.000001413 -0.000026316 0.000015341 0.000004254 -0.000037433 0.000027685 -0.000018281 -0.000030420 0.000033065 0.000036780 -0.000026711 0.000078699 -0.000047671 0.000001793 -0.000007003 0.000004103 0.000004546 0.000008279 0.000000857 -0.000004230 -0.000002273 -0.000001965 0.000001162 0.000003663 -0.000004400 0.000000335 0.000002417 -0.000004198 -0.000001384 -0.000001569 -0.000004019 -0.000000765 0.000003373 -0.000006204 -0.000015100 -0.000015166 0.000004410 0.000000193 -0.000002689 -0.000001826 -0.000000543 -0.000003315 -0.000001217 0.000010290 -0.000015600 -0.000027302 0.000018037 0.000013723 -0.000004060 0.000013003 -0.000034403 -0.000003914 -0.000002058 -0.000008432 0.000017790 -0.000005590 -0.000008317 0.000021241 0.000003759 -0.000006142 0.000007482 272.1714999999998 AuxInfo=1/0/N:20,16,13,21,10,18,11,8,14,12,15,17,19,7,9,5,6,2,3,1,4/CRV:2.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:37OO1O1ONNCCCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s1s6s7;s6s8;s9;s6;s5;s11s12;s2s12;s11;s3s14;s15;s4s17s18;s18;s4;s7;s8;s10;s10;s13;s13;s13;s1;s16;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000173250 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:20,16,13,21,10,18,11,8,14,12,15,17,19,7,9,5,6,2,3,1,4/CRV:2.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:37OO1O1ONNCCCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s1s6s7;s6s8;s9;s6;s5;s11s12;s2s12;s11;s3s14;s15;s4s17s18;s18;s4;s7;s8;s10;s10;s13;s13;s13;s1;s16;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13063.inp" -scrdir="/scratch/" chk=000173250-Freq.chk nprocshared=4 mem=3GB #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 000173250 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 16 16 16 16 14 14 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 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 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 0 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 (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| 0.000242 0.000055 0.076501 0.021071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.927896e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1721.6488963788 242 568 242 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 272.1714999999998 AuxInfo=1/0/N:20,16,13,21,10,18,11,8,14,12,15,17,19,7,9,5,6,2,3,1,4/CRV:2.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:37OO1O1ONNCCCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s1s6s7;s6s8;s9;s6;s5;s11s12;s2s12;s11;s3s14;s15;s4s17s18;s18;s4;s7;s8;s10;s10;s13;s13;s13;s1;s16;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.264738 0.000000 5.309960 5.533982 0.000000 7.049671 4.757489 2.914962 0.000000 3.802080 4.737999 5.667043 6.961529 0.000000 2.482029 2.930153 4.703230 5.583300 2.736902 0.000000 2.442443 5.066022 5.594077 7.229000 1.505802 2.366605 0.000000 3.348604 4.426309 6.438832 7.528475 1.510440 2.355668 1.530933 0.000000 1.465207 4.401324 4.532912 6.166321 2.553049 1.510431 1.531712 2.477470 0.000000 3.319668 3.041925 6.055199 6.675781 2.521375 1.485704 2.492307 1.532743 2.501314 0.000000 2.419045 4.737486 3.091895 5.149305 3.293982 2.392983 2.675493 3.762129 1.535493 3.698635 0.000000 3.391962 2.413322 3.664069 4.211931 3.429889 1.375689 3.387726 3.499706 2.355935 2.578175 2.334160 0.000000 4.967184 6.060994 6.676598 8.086733 1.485089 4.217975 2.533398 2.550112 3.855981 3.839349 4.467198 4.867199 0.000000 3.392365 3.696634 2.404567 3.793944 3.756525 2.299048 3.573389 4.202239 2.401429 3.677088 1.467784 1.399268 5.052990 0.000000 4.760621 1.282345 4.252727 3.702539 4.431926 2.542882 4.682243 4.427633 3.804245 3.227433 3.771223 1.493800 5.798803 2.547313 0.000000 3.014298 6.072925 3.165112 5.766832 4.098771 3.709593 3.383766 4.736475 2.559049 4.937259 1.359446 3.660902 4.971659 2.559022 5.046005 0.000000 4.718288 4.252106 1.283542 2.541141 4.945103 3.658492 4.939687 5.554485 3.823564 4.974772 2.635030 2.477919 6.117402 1.443327 2.971112 3.257690 0.000000 5.791222 2.420205 3.721763 2.337675 5.489820 3.816490 5.808231 5.739278 4.839314 4.655350 4.366762 2.516939 6.764551 2.919112 1.468570 5.444533 2.573237 0.000000 5.757968 3.663567 2.448838 1.380133 5.690959 4.203582 5.901419 6.177434 4.832465 5.318697 3.939342 2.832847 6.899336 2.512328 2.480125 4.748055 1.527745 1.393977 0.000000 7.180224 2.902207 4.979857 2.759792 6.709330 5.096634 7.153557 6.884336 6.259115 5.696340 5.873468 3.904676 7.924248 4.429303 2.561235 6.949735 3.962702 1.510259 2.532660 0.000000 7.647254 6.146758 2.730009 1.483347 7.757741 6.547561 7.934992 8.463071 6.848589 7.764347 5.595649 5.227182 8.788534 4.460378 5.008523 5.880324 3.027688 3.749468 2.535137 4.226005 0.000000 2.693427 6.149349 6.211766 8.117169 2.262679 3.379709 1.096018 2.315403 2.268644 3.472624 3.250188 4.400039 2.729507 4.401489 5.747308 3.569021 5.724357 6.832901 6.819220 8.210153 8.704199 0.000000 4.060531 5.212839 7.522746 8.591609 2.264571 3.368455 2.303287 1.095914 3.439180 2.290790 4.787140 4.556898 2.750340 5.295606 5.386348 5.667170 6.650008 6.736915 7.244672 7.802007 9.548613 2.699012 0.000000 3.446076 3.396412 6.837118 7.370093 3.482023 2.149212 3.163336 2.191045 3.082575 1.106638 4.409298 3.291880 4.702290 4.434529 3.807726 5.616575 5.737988 5.270749 6.023186 6.206029 8.491081 3.976677 2.573817 0.000000 4.335216 2.420909 6.221939 6.413943 2.872079 2.126539 3.325177 2.218663 3.363361 1.100303 4.303623 2.714831 4.079057 3.957232 2.871206 5.592550 5.063185 4.265615 5.125645 5.105142 7.619464 4.347974 2.846565 1.788565 0.000000 5.844389 6.062564 7.207663 8.286829 2.111093 4.717105 3.424695 3.017406 4.657529 4.126739 5.255805 5.259779 1.103552 5.602507 5.945432 5.874122 6.572134 6.882714 7.151923 7.886356 9.078987 3.760547 3.079923 4.996421 4.088046 0.000000 5.272911 6.609482 6.322159 7.961283 2.110179 4.707096 2.987105 3.432497 4.137770 4.627739 4.396134 5.159272 1.103390 5.054133 6.156805 4.643408 5.960980 6.939628 6.864663 8.152302 8.496658 3.036972 3.772785 5.555317 4.876873 1.791068 0.000000 5.069043 6.788233 7.514942 9.057728 2.195365 4.734760 2.718103 2.732584 4.219054 4.219565 5.035389 5.596903 1.114777 5.810183 6.606443 5.441108 6.975634 7.672065 7.827761 8.853940 9.747855 2.540013 2.555432 4.889952 4.619498 1.800639 1.800402 0.000000 0.994533 5.426105 6.232184 7.800303 3.897313 2.733705 2.511818 3.090812 2.019651 3.129067 3.291900 3.893269 4.990825 4.169588 5.147664 3.939832 5.550026 6.329426 6.471836 7.640613 8.498847 2.673298 3.582107 3.000570 4.215728 5.823085 5.466669 4.928243 0.000000 2.938085 6.834743 4.230388 6.860879 4.251865 4.203791 3.313498 4.806295 2.804942 5.259638 2.140014 4.456470 4.931395 3.529425 5.910064 1.094797 4.345389 6.446024 5.821946 7.955997 6.953360 3.153900 5.595250 5.853122 6.042345 5.942515 4.587240 5.190063 3.754626 0.000000 4.006962 6.542227 2.529386 5.369760 4.946097 4.512243 4.408921 5.708024 3.548375 5.816183 2.131740 4.168500 5.758410 2.854022 5.396165 1.093316 3.039578 5.504243 4.564527 6.964379 5.228306 4.617358 6.672541 6.533841 6.363666 6.597025 5.297415 6.317052 4.965982 1.882006 0.000000 7.292510 2.410728 5.845850 3.842559 6.704753 5.071748 7.187235 6.693249 6.398148 5.408951 6.272935 4.081305 7.920724 4.903998 2.596389 7.462300 4.721387 2.148211 3.428603 1.101299 5.316806 8.272754 7.514593 5.803243 4.702134 7.800436 8.288396 8.798106 7.617676 8.404612 7.617424 0.000000 7.632624 3.668463 5.212996 2.736213 7.601987 5.756421 7.903230 7.721715 6.861864 6.475145 6.389369 4.546184 8.869420 4.939874 3.299749 7.392303 4.317593 2.168416 2.852191 1.105375 4.069969 8.934798 8.658810 6.887724 5.978496 8.898501 9.071397 9.776451 8.130397 8.419135 7.319506 1.798815 0.000000 7.915383 3.673745 5.179652 2.754044 7.022911 5.778769 7.642061 7.382224 6.868370 6.328606 6.377354 4.557057 8.103997 4.939394 3.304846 7.373949 4.308175 2.169462 2.859717 1.105473 4.117091 8.688391 8.291287 6.950888 5.655073 7.972361 8.248118 9.102084 8.408317 8.401683 7.302549 1.798622 1.771448 0.000000 7.285268 6.415176 2.515511 2.140973 7.915921 6.508969 7.884067 8.537319 6.673418 7.838335 5.370155 5.262619 9.007327 4.371235 5.235691 5.531542 2.994402 4.122057 2.851189 4.767128 1.101223 8.587194 9.632826 8.489984 7.835384 9.416159 8.715368 9.894633 8.175163 6.569967 4.824482 5.818691 4.498856 4.875832 0.000000 7.684451 6.501023 2.481818 2.138426 7.460869 6.631334 7.726873 8.338522 6.782949 7.823207 5.448080 5.365539 8.349166 4.458446 5.319949 5.588019 3.045883 4.178922 2.902183 4.799839 1.100307 8.434613 9.412954 8.649185 7.691602 8.637063 7.941370 9.327941 8.559381 6.630983 4.862738 5.863893 4.852517 4.555379 1.791457 0.000000 8.685477 6.777244 3.828134 2.039031 8.736845 7.496228 8.973258 9.425963 7.890904 8.659753 6.676532 6.146946 9.755986 5.493047 5.737930 6.980686 4.079610 4.360817 3.347755 4.481828 1.101164 9.769768 10.502588 9.362327 8.433581 9.980112 9.473646 10.741306 9.518042 8.052222 6.313757 5.578568 4.157769 4.233752 1.818279 1.819997 0.000000 C15H16N2O4 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 0 272.1714999999998 AuxInfo=1/0/N:20,16,13,21,10,18,11,8,14,12,15,17,19,7,9,5,6,2,3,1,4/CRV:2.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:37OO1O1ONNCCCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s1s6s7;s6s8;s9;s6;s5;s11s12;s2s12;s11;s3s14;s15;s4s17s18;s18;s4;s7;s8;s10;s10;s13;s13;s13;s1;s16;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5227517 0.2290976 0.1903805 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= 12561 NPrTT= 64750 LenC2= 11194 LenP2D= 36256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.38D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -989.829418822616 -989.931137229650 -0.101718407034 -990.015957473254 -0.084820243604 -988.009026166779 2.006931306475 -989.724899472117 -1.715873305338 -989.982143313538 -0.257243841420 -990.172501345791 -0.190358032253 -990.225577623148 -0.053076277357 -990.236548848303 -0.010971225155 -990.239889866132 -0.003341017830 -990.240037115674 -0.000147249542 -990.240110684483 -0.000073568809 -990.240113006952 -0.000002322469 -990.240163654385 -0.000050647433 -990.240163953841 -0.000000299456 -990.240159353229 0.000004600612 -990.240164548255 -0.000005195026 -990.240165677564 -0.000001129310 -990.240165739014 -0.000000061450 -990.240165741881 -0.000000002866 -990.240165742019 -0.000000000138 -990.240165742074 -0.000000000055 -990.240165742077 -0.000000000004 -990.240165742 23 9.856816995197e+02 -5.755969739031e+03 2.058398977391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 9.88D+02 2.17D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 5.15D+02 2.89D+00. 111 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.42D+00 1.22D-01. 111 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.02D-04 2.67D-03. 86 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.30D-07 2.21D-05. 7 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.71D-11 4.50D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 5.60D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.52D-14 Solved reduced A of dimension 539 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.670 -19.619 232.554 17.579 -9.146 124.946 501.847 -208.490 744.136 91.066 -88.595 224.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4872.900S 2017-09-24T00:55:54.000+02:00 -18.81135 -18.78147 -18.75543 -18.75135 -14.05005 -14.02383 -10.01224 -9.99224 -9.99126 -9.98524 -9.96718 -9.95892 -9.95595 -9.95298 -9.94802 -9.93139 -9.92144 -9.91854 -9.91241 -9.89069 -9.88060 -0.98587 -0.96823 -0.94521 -0.93730 -0.91935 -0.88335 -0.77422 -0.74428 -0.71714 -0.68639 -0.67090 -0.66243 -0.63276 -0.61951 -0.59243 -0.57330 -0.54912 -0.53660 -0.53210 -0.49748 -0.48705 -0.47491 -0.46572 -0.45161 -0.44173 -0.42332 -0.41806 -0.41082 -0.40355 -0.39754 -0.38953 -0.38268 -0.37747 -0.37289 -0.36831 -0.36654 -0.35624 -0.35336 -0.34324 -0.34095 -0.33546 -0.31985 -0.31476 -0.30825 -0.30598 -0.29522 -0.29091 -0.28966 -0.25595 -0.24620 -0.21223 -0.20998 -0.20332 -0.20186 -0.17881 -0.13636 -0.05977 -0.01754 0.00752 0.03015 0.03283 0.03792 0.06190 0.07678 0.08212 0.08878 0.09496 0.10112 0.10340 0.11038 0.11819 0.12235 0.13496 0.14150 0.14707 0.14959 0.15892 0.15950 0.16709 0.16929 0.17371 0.17728 0.17887 0.19080 0.19539 0.19619 0.20048 0.20806 0.21209 0.21617 0.22574 0.23095 0.24115 0.24823 0.25356 0.25844 0.25972 0.26316 0.26889 0.27330 0.27971 0.28417 0.28547 0.29391 0.30498 0.31138 0.31332 0.32534 0.33055 0.33559 0.34842 0.35041 0.35301 0.36561 0.37563 0.37914 0.39338 0.39527 0.40720 0.41084 0.41619 0.43024 0.44085 0.44336 0.45959 0.46299 0.47704 0.47904 0.48753 0.49228 0.50445 0.50999 0.51907 0.53491 0.54784 0.56431 0.57207 0.57717 0.59460 0.59968 0.62848 0.63419 0.63896 0.65441 0.67735 0.69997 0.72395 0.73923 0.74788 0.75952 0.77088 0.78145 0.79165 0.83386 0.83449 0.85315 0.86172 0.87999 0.88456 0.88904 0.90289 0.90594 0.90854 0.92981 0.94101 0.95767 0.96554 1.00453 1.02731 1.03005 1.04822 1.05826 1.06696 1.07113 1.07668 1.08744 1.09352 1.09608 1.12004 1.12951 1.14469 1.15098 1.16763 1.18306 1.20181 1.21175 1.22092 1.22646 1.25041 1.27620 1.30765 1.33537 1.37828 1.40989 1.45411 1.55644 1.67519 1.70857 1.75347 1.80611 22.28575 22.46232 22.51209 22.52706 22.53640 22.57314 22.58424 22.59951 22.61790 22.64158 22.64803 22.66550 22.71194 22.74753 22.79410 31.48780 31.55796 41.52888 41.53116 41.54654 41.58451 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 O O O O N N 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 -0.388144 -0.219098 -0.241133 -0.242794 -0.139391 -0.194317 -0.278937 -0.179751 -0.010500 -0.414368 0.552059 0.158948 -0.629242 0.056739 -0.109274 -0.740892 -0.104016 0.307023 0.089419 -0.797850 -0.492063 0.284312 0.260275 0.224842 0.278440 0.242023 0.248038 0.189339 0.343418 0.226910 0.267756 0.262267 0.234934 0.234200 0.245541 0.251816 0.223472 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N C C C C C C C C C C C C C C C -0.044726 -0.219098 -0.241133 -0.242794 -0.139391 -0.194317 0.005375 0.080524 -0.010500 0.088914 0.552059 0.158948 0.050159 0.056739 -0.109274 -0.246226 -0.104016 0.307023 0.089419 -0.066449 0.228766 0.00000 -1.60924393e+00 3.54175866e-02 5.39685364e-01 2.54669663e+02 -1.96189849e+01 2.32554102e+02 1.75786946e+01 -9.14649340e+00 1.24946329e+02 -7.4870 -5.6941 -0.0008 -0.0004 0.0002 5.7669 30.9841 49.4850 64.4981 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9020 49.4746 64.4945 74.9975 98.7269 105.6907 131.6353 155.0844 162.0081 182.1477 208.5094 216.0269 218.0996 236.3168 253.9399 267.2311 274.2483 292.0596 299.2259 321.6055 336.1865 356.0585 378.5508 398.3665 416.0760 424.3583 437.1702 484.7293 487.1397 518.1703 555.2749 599.5322 634.4803 670.8268 698.6007 707.4497 724.7771 743.8967 746.4967 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