Gaussian 09 GINC-KIMIK2032 CBGUSER 000243123 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2075999999998 0 1 AuxInfo=1/0/N:17,24,23,21,22,16,18,14,20,10,9,8,12,19,7,11,6,15,13,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,21.1/rA:41OOO1ONCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s5s7;s8;s5s9;s1s3s11;s8;s2s11;s9;s10;s12;s4s15;s14s19;s16;s18s21;s2;s4;s6;s5;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26794.inp" -scrdir="/scratch/" chk=000243123.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000243123 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 14 14 15 16 16 17 17 17 18 18 19 20 21 21 22 23 23 23 24 24 24 6 13 15 23 13 19 24 10 12 26 7 8 25 9 10 11 14 12 16 17 13 15 18 20 27 19 21 28 29 30 31 22 32 20 33 22 34 35 36 37 38 39 40 41 1.4819 1.3986 1.3635 1.453 1.2053 1.3764 1.4488 1.4126 1.4115 1.0017 1.479 1.5162 1.1158 1.4469 1.3919 1.4297 1.3735 1.4352 1.405 1.4754 1.4787 1.3882 1.4052 1.4113 1.0893 1.4456 1.3873 1.0868 1.1017 1.1103 1.0971 1.3868 1.0847 1.3915 1.0918 1.4163 1.0886 1.0891 1.0961 1.0949 1.0958 1.0939 1.0967 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 15 19 10 10 12 1 1 1 7 7 8 6 6 9 6 6 11 7 7 12 5 5 7 8 8 13 5 5 9 1 1 3 8 8 20 2 2 11 9 9 21 10 10 10 29 29 30 12 12 22 4 4 15 14 14 19 16 16 22 18 18 21 2 2 2 36 36 37 4 4 4 39 39 40 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 23 24 12 26 26 7 8 25 8 25 25 9 10 10 11 14 14 12 16 16 7 17 17 13 15 15 9 18 18 3 11 11 20 27 27 11 19 19 21 28 28 29 30 31 30 31 31 22 32 32 15 20 20 19 33 33 22 34 34 21 35 35 36 37 38 37 38 38 39 40 41 40 41 41 110.9001 120.021 119.0101 108.6535 125.8836 125.4573 109.9576 103.5237 103.5252 114.3169 112.0198 112.5504 123.1956 128.9949 107.8087 109.4584 127.9932 122.5482 107.0612 133.907 119.0316 109.0199 120.7425 130.2373 107.2208 119.6724 133.0999 107.456 130.3727 122.1712 117.0986 108.8624 134.0348 118.2504 121.6427 120.1034 129.1735 112.9833 117.8432 118.6772 120.2332 121.0887 111.3974 110.2329 113.8487 106.5295 107.7394 106.7249 117.1316 121.1636 121.7048 126.7004 112.2718 121.0062 120.6758 120.3478 118.9762 121.5095 119.8823 118.6081 121.4787 119.7845 118.7368 110.0973 110.5858 101.4838 110.9262 111.6918 111.7009 110.5584 101.5323 109.8354 111.6467 111.327 111.5396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 23 23 15 15 15 24 24 19 19 19 12 12 26 26 10 10 26 26 1 1 8 8 25 25 1 1 7 7 25 25 6 6 10 10 6 6 9 9 6 6 14 14 6 6 11 11 7 7 16 16 7 7 12 12 5 5 5 7 7 7 8 8 15 15 8 8 13 13 5 5 9 9 8 8 27 27 2 2 11 11 9 9 28 28 12 12 32 32 4 4 15 15 16 16 34 34 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 6 6 6 13 13 15 15 23 23 23 19 19 24 24 24 10 10 10 10 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 7 8 25 3 11 11 19 36 37 38 15 20 39 40 41 7 17 7 17 9 18 9 18 9 10 9 10 9 10 11 14 11 14 11 14 12 16 12 16 5 17 5 17 13 15 13 15 20 27 20 27 5 18 5 18 21 28 21 28 29 30 31 29 30 31 1 3 1 3 2 19 2 19 22 32 22 32 19 33 19 33 4 20 4 20 22 34 22 34 21 35 21 35 14 33 14 33 18 35 18 35 122.3058 -0.2366 -117.8523 -178.0492 1.3144 -3.6183 176.3462 65.3177 -57.6176 -176.2609 -11.2491 170.4435 -56.206 -174.801 67.0385 -0.082 179.731 -179.2598 0.5532 -0.0872 179.847 179.095 -0.9708 153.4146 -26.9686 -90.6666 88.9503 38.8792 -141.5039 -0.969 179.2014 -120.5674 59.603 110.1515 -69.6781 179.42 -0.4275 -0.2672 179.8853 -179.4466 0.764 0.2167 -179.5728 1.7499 -179.0868 -178.4094 0.7539 179.155 -1.5238 -0.6544 178.6668 0.2161 -179.7247 -179.9096 0.1496 179.7318 -0.5994 -0.1015 179.5673 98.4004 -143.5594 -23.6737 -81.8312 36.2091 156.0947 -1.9023 177.3096 179.0934 -1.6947 179.5097 -0.4533 -1.5849 178.4521 -179.9955 0.0481 -0.0696 179.974 0.2877 -179.8969 -179.0443 0.7712 1.9687 -179.8588 -178.0625 0.11 -0.0183 179.8769 -179.6842 0.2111 -0.0543 -179.9752 179.9019 -0.019 178.3946 -1.4233 -0.0221 -179.84 0.1008 -179.9775 -179.7958 0.1259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13696 LenP2D= 43444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.74D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00232 0.00314 0.00715 0.00833 0.00926 0.01337 0.01369 0.01458 0.01506 0.01602 0.01698 0.01713 0.01753 0.01756 0.01929 0.01985 0.02010 0.02048 0.02056 0.02065 0.02090 0.02150 0.02165 0.02172 0.02184 0.02225 0.02733 0.02991 0.04566 0.05431 0.05752 0.07350 0.07420 0.09164 0.10061 0.10270 0.10682 0.10934 0.14208 0.15571 0.15748 0.15992 0.15997 0.15999 0.16000 0.16002 0.16003 0.16018 0.16038 0.16072 0.16094 0.16216 0.16224 0.16412 0.16729 0.22002 0.22124 0.22581 0.23141 0.23541 0.23893 0.24199 0.24516 0.24757 0.24847 0.24966 0.24989 0.25082 0.26374 0.27807 0.30026 0.30545 0.32025 0.32630 0.32826 0.33568 0.33751 0.34041 0.34136 0.34175 0.34232 0.34262 0.34500 0.34636 0.34826 0.34918 0.34950 0.34991 0.35201 0.35354 0.35471 0.35644 0.35811 0.36817 0.37030 0.37692 0.38280 0.39480 0.41730 0.41918 0.42161 0.42762 0.42953 0.44285 0.44541 0.46070 0.46639 0.46780 0.47307 0.47696 0.48837 0.50402 0.51189 0.62027 0.77219 0.94508 RFO step: Lambda=-4.05607308D-08. 1 2 3 0.00114658 0.00000168 0.00000000 0.00000161 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.88172 2.67713 2.63670 2.80560 2.36157 2.64242 2.78928 2.64693 2.64908 1.92456 2.82532 2.87353 2.09178 2.74683 2.65439 2.67693 2.65083 2.71818 2.68351 2.83997 2.82326 2.69497 2.66589 2.66348 2.06740 2.71265 2.66215 2.07157 2.08538 2.08993 2.08755 2.66498 2.07071 2.68090 2.06810 2.69483 2.07043 2.07022 2.08024 2.09163 2.08003 2.09041 2.08141 2.07927 1.92622 2.08842 2.11712 1.92579 2.16809 2.18924 1.94565 1.79134 1.82422 2.05353 1.90494 1.92869 2.19181 2.21496 1.87611 1.92784 2.23299 2.12223 1.87028 2.34077 2.07212 1.88873 2.11300 2.28041 1.88687 2.11149 2.28103 1.86382 2.27794 2.14143 2.10113 1.88806 2.29358 2.05925 2.11408 2.10982 2.19950 2.03353 2.04789 2.07626 2.11156 2.09532 1.94036 1.93800 1.94814 1.87136 1.88112 1.88167 2.04826 2.12462 2.11029 2.19227 1.99006 2.09976 2.12550 2.11828 2.03930 2.11606 2.08785 2.07927 2.11223 2.08638 2.08457 1.92568 1.92005 1.82380 1.93001 1.94025 1.92149 1.93849 1.81747 1.93926 1.91703 1.91351 1.93651 2.26401 0.05042 -1.96366 -3.11393 -0.00024 -0.85370 2.36255 1.26825 -0.86580 -2.92794 -0.56378 2.62841 -0.80078 -2.86316 1.33424 0.00103 3.09848 -3.12894 -0.03150 -0.00647 3.13594 3.12333 -0.01744 1.92389 -1.18751 -2.29737 0.87442 -0.08233 3.08946 -0.08562 3.03930 -2.22820 0.89672 1.85148 -1.30678 -3.12497 0.02102 -0.00869 3.13730 3.12065 0.02891 0.00481 -3.08693 0.08921 -3.13632 -3.03694 0.02071 -3.13669 -0.00433 -0.01343 3.11892 0.00921 -3.13312 -3.13598 0.00487 3.13440 -0.01624 -0.00240 3.13015 2.34098 -1.86028 0.23989 -0.85591 1.22603 -2.95699 -0.05516 3.05434 -3.10181 0.00769 -3.07395 -0.00757 -0.03764 3.02874 3.13726 -0.00131 -0.00340 3.14122 -0.00647 -3.13175 -3.13884 0.01906 -0.02626 3.06179 -3.09988 -0.01183 -0.00127 3.13676 -3.13391 0.00413 -0.00043 -3.13875 3.13817 -0.00015 3.11321 -0.04399 0.01927 -3.13793 0.00278 3.14110 -3.13527 0.00305 -0.00005 0.00005 -0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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-0.00015 0.00023 0.00000 -0.00002 -0.00004 -0.00007 0.00014 0.00002 0.00019 0.00007 0.00024 0.00012 0.00014 0.00002 -0.00014 -0.00014 0.00000 -0.00001 0.00030 0.00028 0.00031 -0.00011 -0.00013 -0.00010 0.00004 -0.00008 0.00007 -0.00005 -0.00018 -0.00009 -0.00021 -0.00012 -0.00019 -0.00004 -0.00004 0.00011 -0.00017 -0.00009 -0.00005 0.00002 0.00021 0.00020 0.00012 0.00011 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00009 -0.00011 -0.00006 0.00001 -0.00006 0.00001 -0.00006 -0.00002 -0.00008 -0.00001 -0.00006 -0.00033 0.00026 -0.00002 -0.00013 -0.00008 0.00008 0.00008 0.00004 -0.00001 0.00000 0.00014 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00007 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00010 0.00017 -0.00012 -0.00007 -0.00004 -0.00010 0.00009 0.00001 -0.00004 0.00007 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00003 -0.00006 0.00001 0.00000 -0.00001 -0.00007 -0.00009 0.00015 0.00000 0.00004 -0.00003 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00014 -0.00011 -0.00003 0.00004 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00008 0.00005 -0.00011 -0.00003 -0.00001 -0.00006 -0.00009 0.00002 0.00002 0.00006 0.00004 -0.00022 -0.00013 -0.00019 0.00020 0.00013 0.00017 0.00017 0.00096 0.00102 0.00097 0.00062 0.00075 -0.00093 -0.00088 -0.00089 0.00026 0.00024 0.00095 0.00093 -0.00025 -0.00016 -0.00095 -0.00086 0.00066 0.00063 0.00071 0.00068 0.00049 0.00046 0.00009 0.00012 0.00009 0.00011 0.00032 0.00035 -0.00002 0.00003 0.00001 0.00006 -0.00013 -0.00011 -0.00016 -0.00014 -0.00003 -0.00007 -0.00005 -0.00009 0.00019 0.00006 0.00022 0.00009 0.00015 0.00006 0.00010 0.00002 -0.00005 -0.00009 0.00000 -0.00003 -0.00382 -0.00383 -0.00383 -0.00384 -0.00385 -0.00386 -0.00006 -0.00015 -0.00002 -0.00011 -0.00008 -0.00008 -0.00012 -0.00012 -0.00015 -0.00001 -0.00004 0.00009 -0.00019 -0.00010 -0.00005 0.00004 0.00024 0.00010 0.00024 0.00011 0.00000 -0.00002 0.00003 0.00001 0.00004 0.00008 -0.00009 -0.00006 -0.00009 -0.00018 0.00002 -0.00006 -0.00002 -0.00006 0.00000 -0.00004 2.88139 2.67738 2.63668 2.80547 2.36149 2.64250 2.78936 2.64697 2.64907 1.92456 2.82546 2.87353 2.09178 2.74684 2.65436 2.67694 2.65082 2.71818 2.68350 2.84002 2.82324 2.69499 2.66589 2.66348 2.06740 2.71263 2.66215 2.07157 2.08541 2.08991 2.08751 2.66497 2.07071 2.68090 2.06809 2.69483 2.07043 2.07022 2.08023 2.09163 2.08003 2.09041 2.08140 2.07926 1.92623 2.08849 2.11715 1.92578 2.16807 2.18926 1.94566 1.79144 1.82439 2.05341 1.90487 1.92865 2.19171 2.21504 1.87612 1.92780 2.23307 2.12220 1.87028 2.34077 2.07213 1.88872 2.11302 2.28039 1.88690 2.11152 2.28097 1.86382 2.27794 2.14142 2.10106 1.88797 2.29373 2.05924 2.11412 2.10979 2.19944 2.03358 2.04789 2.07627 2.11156 2.09532 1.94044 1.93797 1.94813 1.87133 1.88110 1.88169 2.04827 2.12461 2.11030 2.19240 1.98995 2.09973 2.12553 2.11824 2.03931 2.11605 2.08786 2.07926 2.11223 2.08639 2.08456 1.92571 1.92013 1.82385 1.92991 1.94023 1.92148 1.93843 1.81739 1.93929 1.91706 1.91357 1.93654 2.26379 0.05028 -1.96385 -3.11374 -0.00011 -0.85354 2.36272 1.26921 -0.86478 -2.92697 -0.56316 2.62916 -0.80172 -2.86404 1.33335 0.00129 3.09872 -3.12799 -0.03057 -0.00672 3.13579 3.12238 -0.01830 1.92455 -1.18687 -2.29666 0.87510 -0.08184 3.08992 -0.08553 3.03942 -2.22811 0.89683 1.85181 -1.30643 -3.12499 0.02105 -0.00869 3.13736 3.12052 0.02879 0.00465 -3.08707 0.08919 -3.13638 -3.03699 0.02062 -3.13649 -0.00427 -0.01321 3.11901 0.00936 -3.13306 -3.13588 0.00489 3.13435 -0.01632 -0.00239 3.13012 2.33716 -1.86410 0.23606 -0.85974 1.22218 -2.96084 -0.05522 3.05419 -3.10183 0.00758 -3.07402 -0.00764 -0.03777 3.02861 3.13712 -0.00132 -0.00343 3.14131 -0.00665 -3.13184 -3.13889 0.01910 -0.02602 3.06190 -3.09964 -0.01172 -0.00128 3.13674 -3.13388 0.00414 -0.00039 -3.13868 3.13807 -0.00021 3.11312 -0.04417 0.01930 -3.13799 0.00276 3.14105 -3.13527 0.00302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.008465 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.311135e-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 R41 R42 R43 R44 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 14 14 15 16 16 17 17 17 18 18 19 20 21 21 22 23 23 23 24 24 24 6 13 15 23 13 19 24 10 12 26 7 8 25 9 10 11 14 12 16 17 13 15 18 20 27 19 21 28 29 30 31 22 32 20 33 22 34 35 36 37 38 39 40 41 1.5249 1.4167 1.3953 1.4847 1.2497 1.3983 1.476 1.4007 1.4018 1.0184 1.4951 1.5206 1.1069 1.4536 1.4046 1.4166 1.4028 1.4384 1.4201 1.5028 1.494 1.4261 1.4107 1.4095 1.094 1.4355 1.4087 1.0962 1.1035 1.1059 1.1047 1.4102 1.0958 1.4187 1.0944 1.426 1.0956 1.0955 1.1008 1.1068 1.1007 1.1062 1.1014 1.1003 -DE/DX = -0.0001|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 15 19 10 10 12 1 1 1 7 7 8 6 6 9 6 6 11 7 7 12 5 5 7 8 8 13 5 5 9 1 1 3 8 8 20 2 2 11 9 9 21 10 10 10 29 29 30 12 12 22 4 4 15 14 14 19 16 16 22 18 18 21 2 2 2 36 36 37 4 4 4 39 39 40 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 23 24 12 26 26 7 8 25 8 25 25 9 10 10 11 14 14 12 16 16 7 17 17 13 15 15 9 18 18 3 11 11 20 27 27 11 19 19 21 28 28 29 30 31 30 31 31 22 32 32 15 20 20 19 33 33 22 34 34 21 35 35 36 37 38 37 38 38 39 40 41 40 41 41 110.364 119.6574 121.3023 110.3395 124.2226 125.4343 111.4775 102.6364 104.52 117.6587 109.1449 110.5057 125.5815 126.9076 107.493 110.4572 127.9412 121.5947 107.1594 134.1164 118.7238 108.2164 121.0659 130.6578 108.1098 120.9797 130.6933 106.7889 130.5163 122.6947 120.3857 108.1777 131.4122 117.9861 121.128 120.8838 126.0221 116.5125 117.3353 118.9611 120.9837 120.0532 111.1747 111.039 111.62 107.221 107.7801 107.8119 117.3568 121.732 120.911 125.6075 114.022 120.3074 121.782 121.3687 116.8431 121.2413 119.6251 119.1333 121.0217 119.541 119.437 110.3332 110.0107 104.4962 110.5816 111.1684 110.0934 111.0672 104.1335 111.1117 109.8378 109.6363 110.9538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 23 23 15 15 15 24 24 19 19 19 12 12 26 26 10 10 26 26 1 1 8 8 25 25 1 1 7 7 25 25 6 6 10 10 6 6 9 9 6 6 14 14 6 6 11 11 7 7 16 16 7 7 12 12 5 5 5 7 7 7 8 8 15 15 8 8 13 13 5 5 9 9 8 8 27 27 2 2 11 11 9 9 28 28 12 12 32 32 4 4 15 15 16 16 34 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 6 6 6 13 13 15 15 23 23 23 19 19 24 24 24 10 10 10 10 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 7 8 25 3 11 11 19 36 37 38 15 20 39 40 41 7 17 7 17 9 18 9 18 9 10 9 10 9 10 11 14 11 14 11 14 12 16 12 16 5 17 5 17 13 15 13 15 20 27 20 27 5 18 5 18 21 28 21 28 29 30 31 29 30 31 1 3 1 3 2 19 2 19 22 32 22 32 19 33 19 33 4 20 4 20 22 34 22 34 21 35 21 35 14 33 14 33 18 35 18 129.7181 2.8886 -112.5095 -178.4151 -0.0138 -48.9137 135.3643 72.6655 -49.6068 -167.7583 -32.3024 150.5971 -45.8815 -164.0467 76.4461 0.0591 177.5296 -179.2752 -1.8047 -0.3709 179.6762 178.9535 -0.9995 110.2305 -68.0392 -131.6297 50.1006 -4.7173 177.0129 -4.9057 174.1391 -127.6664 51.3784 106.0823 -74.8729 -179.0476 1.2043 -0.4982 179.7538 178.8 1.6564 0.2754 -176.8682 5.1116 -179.6977 -174.0041 1.1867 -179.7188 -0.2484 -0.7695 178.7009 0.5277 -179.5147 -179.6785 0.279 179.5881 -0.9303 -0.1374 179.3442 134.1281 -106.5859 13.7448 -49.0398 70.2462 -169.423 -3.1604 175.0006 -177.7206 0.4404 -176.1241 -0.4335 -2.1569 173.5338 179.752 -0.075 -0.1945 179.9785 -0.3705 -179.4359 -179.8423 1.0923 -1.5045 175.4278 -177.6102 -0.6779 -0.073 179.723 -179.5596 0.2364 -0.0248 -179.8373 179.8037 -0.0088 178.374 -2.5204 1.1043 -179.7901 0.1593 179.972 -179.6377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:17,24,23,21,22,16,18,14,20,10,9,8,12,19,7,11,6,15,13,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,21.1/rA:41OOO1ONCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s5s7;s8;s5s9;s1s3s11;s8;s2s11;s9;s10;s12;s4s15;s14s19;s16;s18s21;s2;s4;s6;s5;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.568394 0.000000 2.223658 3.427341 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4.055989 0.000000 4.623484 8.282150 6.750235 8.588430 1.401831 3.776253 2.327131 4.811612 1.438401 2.300446 5.904565 0.000000 1.416674 3.221067 1.249691 5.149035 5.366778 2.415768 3.555563 2.356783 4.839127 4.033784 1.494007 5.792831 0.000000 3.754135 4.276241 4.875926 3.685133 4.831552 2.627356 3.258431 1.402759 4.288034 3.732749 2.461000 5.133078 3.696163 0.000000 3.755282 1.395282 3.253683 2.520553 6.526510 3.768595 4.874913 2.473904 6.229714 5.150282 1.426115 7.108013 2.654099 2.885799 0.000000 4.272352 8.222716 6.584778 8.609254 3.615806 3.317927 2.646346 4.565034 1.420051 3.710786 5.709739 2.459439 5.568934 4.987278 7.003245 0.000000 3.537405 5.499678 4.584413 6.109945 2.528435 3.282290 2.642407 3.394566 3.786107 1.502846 3.799217 3.722875 3.841251 3.896813 4.625423 5.169678 0.000000 5.907577 9.679125 8.076204 9.891992 2.554376 5.067301 3.680907 6.139737 2.500267 3.682551 7.277351 1.410727 7.141250 6.367932 8.485422 2.883473 5.043309 0.000000 4.746942 2.407393 4.646994 1.398308 6.753906 4.322752 5.256482 2.815107 6.517358 5.476855 2.444274 7.323482 3.890977 2.470924 1.435472 7.275568 5.003143 8.646380 0.000000 4.728696 3.715374 5.283802 2.362837 5.993763 3.868719 4.582405 2.410362 5.678562 4.859421 2.806611 6.443816 4.272841 1.409453 2.475594 6.392782 4.668224 7.684035 1.418671 0.000000 5.611182 9.613503 7.919619 9.896809 4.173162 4.705855 3.857195 5.925277 2.436894 4.669723 7.100289 2.793616 6.939884 6.229850 8.381184 1.408747 6.170940 2.468856 8.590228 7.624222 0.000000 6.304220 10.263916 8.577293 10.474156 3.767235 5.423816 4.258091 6.592771 2.836061 4.660717 7.778708 2.409851 7.620697 6.824874 9.034683 2.470223 6.121081 1.410245 9.198324 8.193571 1.426042 0.000000 4.694631 1.484657 2.991343 4.132012 8.391378 5.367000 6.638465 4.506373 7.963392 6.994337 3.138721 8.935904 3.319691 5.244551 2.490190 8.603573 6.402008 10.311889 3.653736 4.877043 10.009762 10.780236 0.000000 6.811890 2.792225 6.006639 1.476025 9.195824 6.665226 7.710745 5.211076 8.991942 7.895763 4.472002 9.818348 5.668187 4.923283 3.077363 9.691722 7.232134 11.149999 2.505706 3.693170 11.025996 11.688979 3.708369 0.000000 2.096936 5.510386 4.158869 6.221749 4.380353 1.106921 2.132158 2.171813 2.708879 3.464049 3.061943 4.082009 3.044824 3.062313 4.356291 2.893046 4.344641 5.199174 4.847653 4.320000 4.294150 5.261503 5.779962 7.098907 0.000000 5.248843 8.182209 6.906492 8.464480 1.018435 4.659374 3.249125 5.311121 3.266086 2.145630 6.162429 2.158190 6.098061 5.562951 7.157184 4.546445 2.784986 2.918938 7.343769 6.611637 4.932895 4.282715 9.026437 9.727025 5.374217 0.000000 4.295530 5.369514 5.755956 4.545895 4.509913 2.915130 3.157890 2.179746 3.871976 3.669597 3.455273 4.636967 4.530871 1.094021 3.979774 4.481607 4.137185 5.739667 3.462521 2.183213 5.591898 6.134996 6.321071 5.847742 3.181958 5.246801 0.000000 4.052809 7.899147 6.294387 8.356685 4.475770 3.150777 2.998072 4.357674 2.195682 4.284305 5.427281 3.464728 5.289070 4.847080 6.706174 1.096228 5.637743 3.979529 7.022431 6.212812 2.175563 3.460679 8.149333 9.335192 2.394903 5.456195 4.444098 0.000000 3.578482 4.662290 4.385259 5.027724 3.332319 3.194047 2.947913 2.805345 4.241926 2.162044 3.137870 4.402170 3.561243 3.121380 3.738056 5.545117 1.103534 5.754894 3.970991 3.681201 6.653103 6.742486 5.718097 6.184726 4.266855 3.662596 3.525869 5.869393 0.000000 3.216467 5.285716 3.909002 6.405538 3.176549 3.459258 3.063010 3.697831 4.247955 2.162184 3.752880 4.287736 3.419728 4.496908 4.623450 5.569225 1.105945 5.596807 5.288639 5.214131 6.612678 6.626472 6.010955 7.359715 4.527786 3.422481 4.906195 5.955405 1.778638 0.000000 4.624949 6.294233 5.562730 6.694977 2.651665 4.334280 3.510336 4.395330 4.431494 2.168468 4.809118 4.020626 4.901972 4.691775 5.485591 5.849639 1.104685 5.184701 5.724474 5.347489 6.688465 6.413489 7.285287 7.861882 5.367204 2.487944 4.817718 6.449079 1.783993 1.786302 0.000000 6.753395 10.392867 8.827746 10.549800 2.900850 5.969524 4.518438 6.963999 3.497139 4.226956 8.068277 2.194749 7.936309 7.135029 9.227035 3.979240 5.416688 1.095773 9.352607 8.388280 3.465378 2.185675 11.091820 11.845083 6.204866 2.878212 6.498186 5.075262 6.198570 5.986344 5.337767 0.000000 5.774473 4.553620 6.370313 2.500709 6.568009 4.799291 5.359811 3.417347 6.325690 5.568504 3.900184 6.996042 5.366442 2.188631 3.444497 6.994161 5.398334 8.147552 2.147661 1.094389 8.130459 8.646065 5.761286 3.881149 5.179437 7.120462 2.540754 6.851346 4.404327 6.060809 5.935719 8.799730 0.000000 6.317071 10.315040 8.601184 10.586826 5.267639 5.447776 4.791592 6.655244 3.431650 5.711652 7.813492 3.889040 7.642151 6.942606 9.086841 2.170459 7.207399 3.450421 9.289676 8.318403 1.095624 2.180661 10.622721 11.668763 4.856592 6.024121 6.290181 2.499339 7.644445 7.618604 7.763562 4.357049 8.797561 0.000000 7.372596 11.357709 9.641709 11.515983 4.699709 6.511424 5.351853 7.674467 3.931357 5.696988 8.871205 3.408762 8.703032 7.859213 10.122338 3.452940 7.130541 2.170804 10.256355 9.215249 2.183877 1.095511 11.868358 12.746410 6.305858 5.077219 7.119368 4.351309 7.778108 7.637934 7.343778 2.513321 9.617292 2.497849 0.000000 4.094075 2.133492 2.084208 4.945176 7.973085 5.035065 6.257644 4.455706 7.562761 6.601607 3.066402 8.511239 2.741559 5.435934 2.886346 8.216928 6.034285 9.874172 4.247843 5.328003 9.605459 10.350430 1.100813 4.711528 5.481646 8.603649 6.477885 7.795081 5.515835 5.490001 6.945013 10.644253 6.310132 10.230884 11.431414 0.000000 4.812004 2.134000 3.445096 4.222809 8.677060 5.349836 6.740803 4.500667 7.970406 7.295208 3.285509 9.067405 3.576713 5.174448 2.727531 8.445668 6.903269 10.403876 3.722820 4.832713 9.850107 10.738374 1.106843 3.748425 5.558747 9.398460 6.205112 7.870781 6.206673 6.603323 7.852805 11.255117 5.678559 10.369210 11.811610 1.814812 0.000000 5.733145 2.057636 3.854892 4.493852 9.335300 6.439658 7.671784 5.535232 9.021234 7.938520 4.164732 9.949369 4.337887 6.183993 3.337156 9.693853 7.222152 11.336528 4.325240 5.657736 11.098919 11.845364 1.100702 3.758022 6.878679 9.916112 7.272385 9.249569 6.514858 6.791361 8.031388 12.085772 6.449341 11.721048 12.935794 1.816157 1.809349 0.000000 6.627196 2.824658 5.820041 2.139198 9.411129 6.524337 7.715679 5.144852 8.944709 8.087504 4.374382 9.903591 5.498473 4.972088 3.092696 9.506920 7.576855 11.221205 2.745308 3.885131 10.858868 11.641123 3.362165 1.106199 6.807028 10.034916 5.903491 9.034049 6.577394 7.658304 8.320761 11.993629 4.175105 11.420526 12.696277 4.415466 3.097721 3.484133 0.000000 7.850006 3.874684 7.104567 2.045914 9.993956 7.605067 8.592671 6.117177 9.836726 8.740759 5.497780 10.623342 6.743068 5.647823 4.121625 10.525652 8.067582 11.925410 3.336227 4.313576 11.826889 12.467741 4.757189 1.101435 8.016853 10.488799 6.473571 10.180887 6.990107 8.269923 8.619945 12.593603 4.233731 12.458635 13.506023 5.781963 4.756219 4.691326 1.806596 0.000000 6.800684 2.387137 5.675999 2.135242 9.299883 6.868015 7.894127 5.482994 9.251665 7.968574 4.531913 10.025631 5.540019 5.406943 3.113368 10.040968 7.146128 11.396659 2.942819 4.282278 11.398100 12.013493 3.271810 1.100304 7.405543 9.777964 6.402234 9.724248 6.140446 7.135826 7.744092 12.056710 4.618774 12.089767 13.089349 4.240197 3.596507 3.099503 1.803439 1.814008 0.000000 0.5510637 0.1236716 0.1162180 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= 264 265 265 265 265 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13479 LenP2D= 42571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.12D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 261 261 261 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1088.06583995740 -1088.19240172281 -0.126561765415 -1088.30755607953 -0.115154356716 -1087.55317244992 0.754383629615 -1088.37945318394 -0.826280734023 -1088.43827319790 -0.058820013962 -1088.44894915563 -0.010675957730 -1088.44939531600 -0.000446160366 -1088.44941936796 -0.000024051963 -1088.44943915423 -0.000019786268 -1088.44931682576 0.000122328470 -1088.44931767513 -0.000000849371 -1088.44931734187 0.000000333261 -1088.44931789514 -0.000000553277 -1088.44931792731 -0.000000032162 -1088.44931792848 -0.000000001176 -1088.44931792879 -0.000000000309 -1088.44931792880 -0.000000000012 -1088.44931792879 0.000000000019 -1088.44931793 19 1.084466277641e+03 -6.575857524936e+03 2.385091990115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.64466593e-02 -3.74096514e-01 -8.53310405e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010717177 -0.001311691 0.005585022 -0.004495030 0.008013511 -0.002156110 -0.039865968 0.056297426 -0.005933225 0.000258677 -0.002378452 -0.001431887 -0.006591006 -0.017005077 0.025142624 -0.005022577 0.003299383 0.010408552 0.016662931 -0.003779902 -0.000257507 -0.005138840 0.017321212 0.005533061 -0.002071946 0.009031322 -0.010655953 0.011181632 -0.001404342 -0.002731998 0.023667188 0.000949747 0.007236241 -0.003568985 0.006932354 -0.007496418 0.026418959 -0.032790408 0.005589111 0.003962037 -0.017440280 -0.001396519 -0.005384526 -0.028751850 -0.005704287 -0.009151340 0.001610959 0.004426616 -0.015825588 0.013949789 0.001088642 -0.006237685 0.010931983 -0.008976627 0.006554705 0.004064914 0.001095515 0.017930305 -0.000138384 0.003764695 0.010351454 -0.008471140 0.003950566 0.008992513 -0.011058255 0.007613023 -0.013050589 -0.000252814 -0.005082088 -0.011953487 -0.014148649 -0.008072073 0.001718948 -0.004937024 -0.006130976 0.004179068 0.007482218 -0.011711350 0.002852934 -0.000811408 0.000595336 -0.003120162 -0.002604827 0.005533632 -0.002694252 -0.000817145 -0.003667235 0.003204739 -0.002749694 -0.004305218 0.004808360 0.001077465 -0.003673644 0.005282916 0.001157547 -0.005341326 -0.002533829 -0.000926518 -0.000774071 0.001326017 -0.003333798 0.003390214 0.004094263 -0.001923835 -0.000604753 -0.001760973 0.003731527 0.000827992 -0.000954674 0.003626312 0.002108741 -0.004658680 0.006872514 0.000709470 -0.005825622 0.001273893 0.002271202 -0.007799354 -0.000447436 -0.000323792 -0.006459710 -0.000141146 -0.000443197 0.056297426 0.010634627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1088.47347418006 -1088.47358663384 -0.000112453782 -1088.47371849818 -0.000131864346 -1088.47370699160 0.000011506584 -1088.47372047955 -0.000013487951 -1088.47372054044 -0.000000060890 -1088.47372078255 -0.000000242107 -1088.47372079890 -0.000000016348 -1088.47372079964 -0.000000000746 -1088.47372079978 -0.000000000139 -1088.47372079977 0.000000000010 -1088.47372080 11 1.083268274688e+03 -6.498057154323e+03 2.346930474229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796089 -18.796046 -18.792954 -18.754548 -14.050147 -10.026757 -9.986055 -9.977621 -9.976166 -9.952957 -9.945891 -9.941059 -9.940773 -9.934931 -9.931831 -9.921780 -9.920463 -9.908962 -9.908874 -9.907483 -9.904639 -9.903508 -9.902320 -9.899406 -0.996982 -0.978095 -0.958546 -0.930786 -0.906082 -0.797873 -0.767210 -0.740414 -0.714413 -0.702499 -0.694233 -0.670539 -0.659107 -0.652482 -0.625750 -0.616377 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0.345843 0.349986 0.351515 0.359421 0.361108 0.366452 0.369818 0.374735 0.377716 0.379106 0.387051 0.393024 0.401331 0.403550 0.407861 0.423405 0.429337 0.432407 0.435711 0.442093 0.448464 0.450391 0.461664 0.470452 0.476264 0.476569 0.485565 0.497063 0.504427 0.523431 0.539587 0.543557 0.549052 0.556540 0.565127 0.584936 0.590892 0.599990 0.609580 0.617834 0.624617 0.630491 0.642804 0.654263 0.683723 0.702582 0.704981 0.734696 0.735954 0.745932 0.771814 0.786208 0.793903 0.811018 0.820492 0.834062 0.842081 0.856489 0.863595 0.877690 0.886029 0.889040 0.905984 0.908850 0.919459 0.939897 0.948401 0.954213 0.962860 0.971576 0.973189 0.986420 0.999360 1.002680 1.031002 1.032862 1.074792 1.084429 1.086462 1.104014 1.104893 1.114594 1.128555 1.145234 1.147038 1.157322 1.167474 1.174702 1.183410 1.212559 1.220583 1.228656 1.246292 1.256042 1.286060 1.300949 1.315201 1.382854 1.434455 1.459922 1.476094 1.680439 1.737269 1.776942 1.810507 22.263623 22.355895 22.496075 22.506638 22.507701 22.527727 22.569255 22.573937 22.583350 22.586797 22.624618 22.649849 22.670173 22.682850 22.688984 22.708873 22.756537 22.796885 22.806159 31.505158 41.522153 41.544399 41.566624 41.574246 29.115600 29.116948 29.116818 29.116797 22.044743 15.956155 15.955700 15.956107 15.957127 15.955635 15.958697 15.953858 15.958033 15.951816 15.951795 15.954249 15.954204 15.952181 15.955514 15.955435 15.952832 15.954919 15.956623 15.956294 2.438282 2.470363 2.631219 2.696147 1.825604 1.636536 1.549715 1.667314 1.742211 1.717626 1.511019 1.668955 1.691809 1.659550 1.593221 1.648657 1.624495 1.578955 1.653219 1.552899 1.746789 1.557263 1.238523 1.770378 1.532451 1.638731 1.462057 1.450156 1.254992 1.440023 1.325254 1.349655 1.293664 1.041923 1.457393 1.268027 1.315663 1.459274 1.302668 1.990144 1.446595 1.115251 1.425758 1.340276 1.472013 1.498602 1.483749 2.151882 1.752230 1.592005 1.884956 1.165531 1.824460 1.959512 1.570968 1.973773 1.963553 2.233723 1.315269 1.900027 1.453099 1.863216 1.503855 1.676365 1.577394 1.832112 2.009292 2.027300 1.285432 1.965350 1.637554 1.574332 1.413787 1.623389 1.652651 1.340772 1.336717 1.334339 1.824516 1.996044 1.454428 1.251650 1.195109 1.306795 1.326669 1.255513 1.313975 1.549812 1.244523 1.743207 1.289949 1.421103 1.390154 1.387087 1.440738 1.477065 1.745978 1.509056 1.286358 2.166690 1.482146 1.258455 1.350293 1.575787 1.667172 1.370699 1.831129 1.483127 1.639702 1.589996 1.523100 1.578107 1.654802 1.822543 1.932484 1.879887 1.597175 1.838901 1.705547 1.504781 1.630831 2.011563 1.884361 1.646787 1.842684 2.006343 2.104539 1.782028 1.906542 2.091296 1.514394 1.706668 1.962744 2.005179 2.002966 2.124815 2.087811 1.978990 1.697589 1.890213 1.972234 2.034132 2.059853 1.960149 1.855574 2.004625 2.216651 2.369295 2.261419 1.876345 1.858092 2.136802 2.172705 2.030438 2.015921 2.028462 2.107300 2.745567 2.261186 2.522933 2.512128 2.333739 2.501306 2.431804 2.364991 2.386336 2.535635 2.644257 2.739211 2.807565 2.626402 2.595535 2.550938 2.643314 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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 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.227778 -0.293344 -0.245791 -0.279089 -0.479690 -0.355263 0.335640 0.323517 0.099485 0.183289 -0.037224 0.231436 0.140669 -0.446623 0.102329 -0.408535 -0.792827 -0.356762 0.186311 -0.327703 -0.256624 -0.219918 -0.538908 -0.496139 0.254696 0.304595 0.260469 0.225272 0.265025 0.268345 0.214114 0.230139 0.259351 0.221448 0.222752 0.305060 0.208983 0.228078 0.209230 0.228713 0.253272 0.00000 -1.24727409e-02 -1.17137053e+00 -8.14421465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0317 -2.9773 -2.0701 3.6264 -112.7407 -149.8711 -130.1081 6.1067 -14.5449 -11.5850 18.1659 -18.9645 0.7985 6.1067 -14.5449 -11.5850 -89.5530 -13.4535 36.7505 -4.7338 -6.5141 12.7225 42.1971 12.6097 -5.8015 -20.8673 -8355.0579 -1546.4141 -1128.8880 -113.7408 -440.3687 -122.7508 -151.7662 -325.3464 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AuxInfo=1/0/N:17,24,23,21,22,16,18,14,20,10,9,8,12,19,7,11,6,15,13,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,21.1/rA:41OOO1ONCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s5s7;s8;s5s9;s1s3s11;s8;s2s11;s9;s10;s12;s4s15;s14s19;s16;s18s21;s2;s4;s6;s5;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000243123 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:17,24,23,21,22,16,18,14,20,10,9,8,12,19,7,11,6,15,13,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,21.1/rA:41OOO1ONCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s5s7;s8;s5s9;s1s3s11;s8;s2s11;s9;s10;s12;s4s15;s14s19;s16;s18s21;s2;s4;s6;s5;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28288.inp" -scrdir="/scratch/" chk=000243123-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243123 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000059 0.098633 0.026940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.910536e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1979.3846794089 274 644 274 85 85 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:17,24,23,21,22,16,18,14,20,10,9,8,12,19,7,11,6,15,13,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,21.1/rA:41OOO1ONCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s5s7;s8;s5s9;s1s3s11;s8;s2s11;s9;s10;s12;s4s15;s14s19;s16;s18s21;s2;s4;s6;s5;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.561369 0.000000 2.315103 3.292939 0.000000 6.107767 2.874793 5.742522 0.000000 4.417976 7.616109 6.257693 7.955404 0.000000 1.524941 4.924467 3.597326 5.718239 3.726851 0.000000 2.496054 6.043431 4.627834 6.601609 2.272676 1.495095 0.000000 2.377445 3.786674 3.581661 4.205891 4.502023 1.520608 2.580358 0.000000 3.602330 7.433776 5.869541 7.847802 2.280128 2.622436 1.453562 3.822244 0.000000 3.236581 6.222921 4.967295 6.718566 1.400695 2.594345 1.404642 3.225485 2.305062 0.000000 2.357878 2.514169 2.502755 3.769797 5.436479 2.413429 3.606364 1.416570 4.951279 4.055989 0.000000 4.623484 8.282150 6.750235 8.588430 1.401831 3.776253 2.327132 4.811612 1.438401 2.300447 5.904565 0.000000 1.416674 3.221068 1.249692 5.149035 5.366777 2.415768 3.555563 2.356782 4.839127 4.033783 1.494007 5.792831 0.000000 3.754135 4.276240 4.875926 3.685133 4.831552 2.627356 3.258430 1.402759 4.288035 3.732749 2.461000 5.133078 3.696163 0.000000 3.755282 1.395282 3.253683 2.520553 6.526510 3.768595 4.874913 2.473904 6.229715 5.150281 1.426114 7.108013 2.654098 2.885799 0.000000 4.272352 8.222716 6.584778 8.609254 3.615806 3.317927 2.646346 4.565034 1.420051 3.710786 5.709739 2.459440 5.568934 4.987278 7.003245 0.000000 3.537405 5.499678 4.584413 6.109945 2.528435 3.282291 2.642407 3.394565 3.786107 1.502846 3.799218 3.722875 3.841251 3.896813 4.625422 5.169679 0.000000 5.907577 9.679125 8.076204 9.891992 2.554376 5.067301 3.680908 6.139737 2.500266 3.682552 7.277352 1.410727 7.141249 6.367933 8.485422 2.883473 5.043309 0.000000 4.746942 2.407392 4.646994 1.398308 6.753905 4.322752 5.256482 2.815107 6.517358 5.476855 2.444273 7.323482 3.890976 2.470924 1.435472 7.275568 5.003143 8.646380 0.000000 4.728696 3.715374 5.283802 2.362837 5.993763 3.868720 4.582405 2.410363 5.678563 4.859422 2.806611 6.443817 4.272841 1.409453 2.475594 6.392783 4.668224 7.684035 1.418671 0.000000 5.611182 9.613503 7.919619 9.896809 4.173162 4.705854 3.857195 5.925276 2.436893 4.669723 7.100289 2.793616 6.939883 6.229850 8.381183 1.408747 6.170940 2.468855 8.590228 7.624222 0.000000 6.304219 10.263916 8.577293 10.474156 3.767235 5.423816 4.258090 6.592770 2.836061 4.660717 7.778708 2.409851 7.620696 6.824874 9.034683 2.470223 6.121081 1.410245 9.198323 8.193572 1.426042 0.000000 4.694631 1.484658 2.991344 4.132012 8.391378 5.367000 6.638465 4.506374 7.963393 6.994337 3.138721 8.935904 3.319692 5.244551 2.490190 8.603573 6.402008 10.311890 3.653737 4.877044 10.009762 10.780236 0.000000 6.811889 2.792224 6.006639 1.476024 9.195823 6.665226 7.710745 5.211076 8.991942 7.895762 4.472002 9.818347 5.668186 4.923282 3.077363 9.691721 7.232133 11.149999 2.505706 3.693170 11.025996 11.688978 3.708369 0.000000 2.096935 5.510386 4.158869 6.221750 4.380353 1.106920 2.132157 2.171813 2.708879 3.464048 3.061943 4.082009 3.044823 3.062314 4.356291 2.893046 4.344642 5.199174 4.847653 4.320001 4.294150 5.261502 5.779962 7.098907 0.000000 5.248843 8.182209 6.906491 8.464480 1.018435 4.659374 3.249125 5.311120 3.266086 2.145630 6.162428 2.158189 6.098060 5.562951 7.157184 4.546445 2.784985 2.918939 7.343768 6.611637 4.932895 4.282715 9.026436 9.727024 5.374216 0.000000 4.295529 5.369514 5.755956 4.545895 4.509912 2.915130 3.157889 2.179745 3.871976 3.669596 3.455272 4.636967 4.530870 1.094020 3.979774 4.481607 4.137185 5.739667 3.462521 2.183213 5.591898 6.134996 6.321071 5.847741 3.181958 5.246800 0.000000 4.052809 7.899148 6.294387 8.356685 4.475770 3.150776 2.998072 4.357674 2.195682 4.284305 5.427281 3.464728 5.289069 4.847081 6.706174 1.096228 5.637743 3.979528 7.022431 6.212812 2.175562 3.460679 8.149333 9.335192 2.394903 5.456195 4.444098 0.000000 3.578482 4.662291 4.385259 5.027725 3.332318 3.194048 2.947913 2.805345 4.241926 2.162044 3.137871 4.402169 3.561242 3.121381 3.738056 5.545117 1.103534 5.754894 3.970991 3.681202 6.653103 6.742486 5.718097 6.184726 4.266855 3.662596 3.525869 5.869393 0.000000 3.216468 5.285717 3.909002 6.405538 3.176550 3.459259 3.063011 3.697831 4.247956 2.162184 3.752881 4.287736 3.419728 4.496909 4.623450 5.569225 1.105946 5.596807 5.288639 5.214132 6.612678 6.626472 6.010956 7.359715 4.527786 3.422481 4.906195 5.955406 1.778637 0.000000 4.624950 6.294233 5.562730 6.694978 2.651665 4.334280 3.510337 4.395330 4.431494 2.168468 4.809118 4.020626 4.901971 4.691776 5.485591 5.849639 1.104685 5.184701 5.724474 5.347489 6.688464 6.413488 7.285288 7.861882 5.367203 2.487943 4.817718 6.449078 1.783992 1.786302 0.000000 6.753395 10.392867 8.827747 10.549801 2.900850 5.969524 4.518439 6.963998 3.497139 4.226956 8.068278 2.194749 7.936309 7.135029 9.227035 3.979240 5.416689 1.095773 9.352607 8.388281 3.465379 2.185675 11.091820 11.845082 6.204866 2.878212 6.498186 5.075262 6.198570 5.986345 5.337767 0.000000 5.774473 4.553619 6.370313 2.500709 6.568009 4.799291 5.359811 3.417348 6.325690 5.568504 3.900183 6.996043 5.366441 2.188631 3.444497 6.994161 5.398334 8.147552 2.147661 1.094389 8.130458 8.646065 5.761287 3.881148 5.179437 7.120462 2.540755 6.851346 4.404327 6.060809 5.935719 8.799731 0.000000 6.317071 10.315040 8.601184 10.586826 5.267639 5.447776 4.791592 6.655245 3.431650 5.711652 7.813493 3.889040 7.642152 6.942607 9.086841 2.170459 7.207399 3.450421 9.289676 8.318404 1.095624 2.180660 10.622721 11.668763 4.856593 6.024121 6.290181 2.499339 7.644446 7.618605 7.763562 4.357049 8.797561 0.000000 7.372596 11.357709 9.641709 11.515983 4.699709 6.511424 5.351853 7.674467 3.931357 5.696989 8.871206 3.408762 8.703032 7.859214 10.122338 3.452940 7.130541 2.170804 10.256355 9.215250 2.183878 1.095511 11.868358 12.746409 6.305858 5.077219 7.119368 4.351309 7.778108 7.637934 7.343777 2.513321 9.617292 2.497848 0.000000 4.094075 2.133492 2.084208 4.945176 7.973085 5.035065 6.257644 4.455706 7.562761 6.601607 3.066402 8.511239 2.741559 5.435934 2.886345 8.216928 6.034285 9.874172 4.247842 5.328003 9.605459 10.350429 1.100813 4.711527 5.481646 8.603648 6.477885 7.795081 5.515835 5.490001 6.945013 10.644253 6.310132 10.230884 11.431414 0.000000 4.812005 2.134000 3.445096 4.222809 8.677060 5.349836 6.740803 4.500667 7.970406 7.295207 3.285509 9.067405 3.576714 5.174448 2.727530 8.445668 6.903269 10.403876 3.722819 4.832713 9.850106 10.738374 1.106843 3.748424 5.558747 9.398460 6.205111 7.870781 6.206674 6.603324 7.852805 11.255117 5.678559 10.369211 11.811610 1.814812 0.000000 5.733146 2.057636 3.854893 4.493851 9.335300 6.439659 7.671784 5.535233 9.021234 7.938520 4.164732 9.949369 4.337887 6.183993 3.337155 9.693854 7.222152 11.336528 4.325239 5.657735 11.098919 11.845364 1.100702 3.758022 6.878679 9.916112 7.272385 9.249570 6.514858 6.791361 8.031388 12.085773 6.449340 11.721049 12.935794 1.816157 1.809350 0.000000 6.627195 2.824657 5.820041 2.139198 9.411129 6.524337 7.715678 5.144852 8.944709 8.087503 4.374381 9.903590 5.498473 4.972088 3.092697 9.506920 7.576855 11.221205 2.745308 3.885130 10.858867 11.641122 3.362165 1.106199 6.807028 10.034915 5.903490 9.034048 6.577394 7.658304 8.320762 11.993629 4.175104 11.420526 12.696277 4.415466 3.097720 3.484133 0.000000 7.850006 3.874683 7.104567 2.045913 9.993956 7.605067 8.592670 6.117177 9.836727 8.740758 5.497779 10.623342 6.743068 5.647822 4.121625 10.525652 8.067582 11.925410 3.336227 4.313576 11.826888 12.467740 4.757189 1.101435 8.016853 10.488799 6.473571 10.180887 6.990107 8.269923 8.619946 12.593603 4.233731 12.458635 13.506023 5.781962 4.756218 4.691325 1.806596 0.000000 6.800684 2.387136 5.675999 2.135241 9.299882 6.868015 7.894126 5.482994 9.251665 7.968573 4.531913 10.025630 5.540019 5.406943 3.113368 10.040967 7.146128 11.396659 2.942819 4.282277 11.398099 12.013493 3.271811 1.100304 7.405543 9.777963 6.402234 9.724248 6.140446 7.135826 7.744092 12.056710 4.618773 12.089767 13.089349 4.240197 3.596507 3.099503 1.803439 1.814007 0.000000 C19H17NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:17,24,23,21,22,16,18,14,20,10,9,8,12,19,7,11,6,15,13,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,21.1/rA:41OOO1ONCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s5s7;s8;s5s9;s1s3s11;s8;s2s11;s9;s10;s12;s4s15;s14s19;s16;s18s21;s2;s4;s6;s5;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5510636 0.1236716 0.1162180 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= 15931 NPrTT= 82365 LenC2= 13479 LenP2D= 42571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.12D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 261 262 262 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1088.11031208767 -1088.22348801597 -0.113175928307 -1088.30021329509 -0.076725279116 -1087.60769919142 0.692514103671 -1088.41401295563 -0.806313764215 -1088.46542327373 -0.051410318101 -1088.47301480103 -0.007591527300 -1088.47336073667 -0.000345935635 -1088.47342231463 -0.000061577963 -1088.47343177237 -0.000009457734 -1088.47364681982 -0.000215047458 -1088.47364669298 0.000000126846 -1088.47364736370 -0.000000670719 -1088.47364753178 -0.000000168088 -1088.47364762697 -0.000000095188 -1088.47364762859 -0.000000001616 -1088.47364762888 -0.000000000289 -1088.47364762891 -0.000000000035 -1088.47364762893 -0.000000000013 -1088.47364763 19 1.083268757657e+03 -6.498058235643e+03 2.346931150947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132214. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 6.83D+02 1.19D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.19D+02 2.69D+00. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 8.20D-01 7.60D-02. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 4.76D-04 1.30D-03. 97 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 7.88D-08 2.02D-05. 17 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 7.97D-12 2.86D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 2.66D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 609 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.958 15.591 183.038 25.350 -1.380 176.800 583.465 50.371 376.684 74.743 -4.569 364.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4648.200S 2018-01-21T10:57:16.000+01:00 -18.79607 -18.79604 -18.79296 -18.75452 -14.05015 -10.02673 -9.98605 -9.97762 -9.97616 -9.95296 -9.94589 -9.94105 -9.94077 -9.93492 -9.93182 -9.92177 -9.92045 -9.90896 -9.90887 -9.90748 -9.90465 -9.90350 -9.90231 -9.89940 -0.99697 -0.97809 -0.95855 -0.93077 -0.90608 -0.79786 -0.76721 -0.74041 -0.71441 -0.70250 -0.69423 -0.67054 -0.65910 -0.65248 -0.62575 -0.61638 -0.57978 -0.56049 -0.54884 -0.53310 -0.52773 -0.50867 -0.48645 -0.47061 -0.46912 -0.46285 -0.44792 -0.43023 -0.42235 -0.41990 -0.41468 -0.40906 -0.40035 -0.39837 -0.39252 -0.38949 -0.38628 -0.38046 -0.37049 -0.36648 -0.36230 -0.35833 -0.35418 -0.34617 -0.34091 -0.34081 -0.31356 -0.30665 -0.30221 -0.30045 -0.29637 -0.29423 -0.27688 -0.25538 -0.25257 -0.24452 -0.22636 -0.22230 -0.20281 -0.19605 -0.18284 -0.08475 -0.04802 -0.04453 -0.01375 -0.00581 0.00241 0.02179 0.04871 0.04947 0.07255 0.08344 0.08639 0.09337 0.10173 0.10619 0.11363 0.11839 0.12019 0.12424 0.12975 0.13130 0.13444 0.14403 0.14937 0.15874 0.16112 0.16208 0.16564 0.17349 0.17847 0.18294 0.18842 0.19259 0.19646 0.20189 0.20605 0.21059 0.21887 0.22353 0.22621 0.23297 0.23679 0.24631 0.25011 0.25777 0.26150 0.26926 0.27572 0.28046 0.28249 0.28471 0.28849 0.29443 0.30156 0.30578 0.30942 0.31420 0.33061 0.33178 0.33436 0.34585 0.35002 0.35153 0.35942 0.36112 0.36643 0.36984 0.37474 0.37773 0.37913 0.38708 0.39308 0.40137 0.40356 0.40789 0.42339 0.42934 0.43237 0.43577 0.44209 0.44853 0.45041 0.46166 0.47043 0.47627 0.47658 0.48557 0.49705 0.50443 0.52344 0.53960 0.54357 0.54905 0.55655 0.56513 0.58492 0.59092 0.60000 0.60959 0.61783 0.62463 0.63050 0.64282 0.65426 0.68375 0.70259 0.70500 0.73470 0.73596 0.74595 0.77182 0.78621 0.79390 0.81103 0.82050 0.83406 0.84207 0.85650 0.86358 0.87770 0.88601 0.88907 0.90598 0.90886 0.91946 0.93990 0.94841 0.95421 0.96287 0.97158 0.97321 0.98642 0.99940 1.00269 1.03101 1.03286 1.07479 1.08442 1.08644 1.10401 1.10488 1.11461 1.12858 1.14523 1.14705 1.15737 1.16747 1.17472 1.18341 1.21257 1.22059 1.22865 1.24630 1.25603 1.28607 1.30091 1.31520 1.38283 1.43446 1.45993 1.47609 1.68047 1.73728 1.77696 1.81054 22.26363 22.35590 22.49609 22.50664 22.50770 22.52773 22.56926 22.57394 22.58336 22.58680 22.62462 22.64985 22.67018 22.68286 22.68899 22.70889 22.75654 22.79690 22.80616 31.50516 41.52217 41.54440 41.56663 41.57427 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.227920 -0.293347 -0.245851 -0.279077 -0.479726 -0.354739 0.335448 0.323384 0.099570 0.183277 -0.037133 0.231506 0.140864 -0.446713 0.102243 -0.408662 -0.792672 -0.356790 0.186244 -0.327721 -0.256637 -0.219906 -0.538808 -0.496106 0.254660 0.304594 0.260493 0.225269 0.264967 0.268303 0.214081 0.230150 0.259350 0.221444 0.222730 0.305021 0.208964 0.228050 0.209220 0.228721 0.253254 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.227920 -0.293347 -0.245851 -0.279077 -0.175132 -0.100079 0.335448 0.323384 0.099570 0.183277 -0.037133 0.231506 0.140864 -0.186220 0.102243 -0.183393 -0.045320 -0.126640 0.186244 -0.068372 -0.035194 0.002824 0.203227 0.195089 0.00000 1.12035237e-01 -1.41699802e+00 1.21361507e-01 3.44958462e+02 1.55911877e+01 1.83038038e+02 2.53501251e+01 -1.38003156e+00 1.76800180e+02 -45.0507 -3.9033 -0.2168 -0.0004 -0.0002 -0.0001 5.2565 16.7505 34.3383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.6289 16.6551 34.2876 44.1081 53.7443 61.2846 100.6892 113.0210 128.7522 136.6302 148.5114 152.6778 178.4623 192.5781 207.0018 248.4903 261.6318 272.4187 299.3431 307.6788 325.4269 348.5935 373.7096 430.4229 434.4664 470.3025 484.8081 488.4563 514.1255 530.3484 550.2066 568.6683 577.0052 594.2932 603.9658 620.1984 656.0895 677.3140 695.0063 698.0876 740.1782 748.2305 763.2063 774.1673 795.6817 837.0626 845.1316 852.2592 853.6537 863.6495 901.3732 928.4443 932.2984 957.7379 964.3050 969.7376 996.6502 1013.3555 1027.4773 1036.1538 1044.4568 1106.2937 1111.2804 1119.4105 1147.5438 1150.3435 1156.9273 1162.5624 1177.9026 1193.7574 1223.0246 1231.4931 1243.3416 1251.0150 1270.5243 1293.0884 1311.9956 1360.3416 1371.9805 1400.0608 1403.4816 1413.5760 1423.9294 1433.7489 1443.7596 1449.5475 1452.5523 1459.2766 1467.2051 1468.5736 1473.1623 1483.2577 1484.7135 1495.3369 1570.3380 1589.7262 1591.8625 1595.6396 1632.9179 1662.9679 2976.0385 2983.1871 2983.4365 3005.9260 3065.8327 3085.1994 3090.7718 3093.7177 3123.2550 3127.3345 3128.4773 3130.7576 3144.8522 3150.1381 3163.7686 3171.7196 3597.3282 1.0905 5.1306 3.9494 4.1049 3.8377 2.6276 2.7922 3.4959 3.2604 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