Gaussian 09 GINC-KIMIK2032 CBGUSER 000244500 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:13,12,8,10,18,16,17,14,15,4,5,6,9,11,7,3,1,2/E:(6,7)(8,9)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,14.3/rA:42OOCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s1s2;s3;s7;s4;s9;s9;s10;s11;s11;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29063.inp" -scrdir="/scratch/" chk=000244500.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 000244500 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 5 7 6 7 4 5 6 8 10 19 20 21 22 23 24 9 25 26 27 28 11 12 29 13 30 31 14 15 32 33 34 35 36 37 16 38 17 39 18 40 18 41 42 1.4425 1.4324 1.4422 1.4347 1.5445 1.548 1.5521 1.5309 1.5346 1.1085 1.1072 1.1021 1.1048 1.1041 1.1024 1.5445 1.1087 1.0931 1.1049 1.0941 1.5143 1.5315 1.1244 1.5273 1.1071 1.1087 1.4034 1.4032 1.0968 1.0943 1.0994 1.0958 1.0961 1.0961 1.398 1.0878 1.3963 1.0932 1.3978 1.088 1.399 1.088 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 6 4 4 4 5 5 6 3 3 3 10 10 19 1 1 1 3 3 21 2 2 2 3 3 23 1 1 1 2 2 9 3 3 3 26 26 27 7 7 7 11 11 12 4 4 4 13 13 30 9 9 14 9 9 9 32 32 33 10 10 10 35 35 36 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 7 5 6 8 6 8 8 10 19 20 19 20 20 3 21 22 21 22 22 3 23 24 23 24 24 2 9 25 9 25 25 26 27 28 27 28 28 11 12 29 12 29 29 13 30 31 30 31 31 14 15 15 32 33 34 33 34 34 35 36 37 36 37 37 16 38 38 17 39 39 18 40 40 18 41 41 17 42 42 114.5545 114.108 110.5543 108.3329 111.9303 106.9325 109.749 109.1948 113.8405 108.8671 109.9385 109.0767 109.222 105.5622 110.7611 108.9459 101.6833 112.3993 112.5544 109.9442 110.7534 101.9801 108.7761 112.4876 112.4736 109.8282 110.1219 105.6286 109.59 108.5939 108.9486 113.896 112.1927 109.5758 112.1501 107.7026 107.863 107.1325 113.6789 109.4246 105.4546 110.6198 108.5741 108.8701 111.5028 110.2493 109.8475 109.5475 109.6521 105.8857 119.341 121.233 119.4132 110.9653 111.9586 110.9689 107.7754 107.2369 107.7341 111.7773 111.6906 111.0917 107.3995 107.3545 107.2859 120.1638 120.2357 119.5988 120.2312 119.3732 120.3861 120.2404 119.7719 119.9876 120.2292 119.8257 119.9451 119.7214 120.1475 120.1309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 7 7 7 5 5 5 7 7 7 6 6 6 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 3 3 3 19 19 19 20 20 20 1 1 1 2 2 2 25 25 25 7 7 12 12 29 29 7 7 7 11 11 11 29 29 29 4 4 4 30 30 30 31 31 31 9 9 15 15 9 9 14 14 11 11 38 38 11 11 39 39 14 14 40 40 15 15 41 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 7 7 7 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 21 22 2 9 25 3 23 24 1 9 25 10 19 20 10 19 20 10 19 20 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 26 27 28 26 27 28 26 27 28 13 30 31 13 30 31 13 30 31 11 12 29 11 12 29 11 12 29 14 15 14 15 14 15 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 38 16 38 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 42 56.7523 -67.3721 176.5715 -56.2695 -173.3419 63.563 -57.2838 -177.1871 66.8122 56.4672 171.6794 -63.7533 -60.3877 177.6998 62.5136 -177.2549 60.8326 -54.3536 62.2951 -59.6173 -174.8036 -170.7066 -48.5795 76.2178 -52.977 69.1502 -166.0525 65.3471 -172.5258 -47.7285 172.5836 -74.019 50.6289 53.4068 166.8042 -68.5479 -65.2781 48.1193 172.7672 58.3451 177.9239 -63.2387 -178.5154 -58.9366 59.9008 -61.6018 57.977 176.8144 -177.5933 60.4928 -55.8241 -55.7968 -177.7107 65.9724 59.1144 -62.7995 -179.1164 59.9545 -175.8242 -58.8683 -58.1453 66.076 -176.9681 -179.7312 -55.5098 61.446 -124.0743 57.2348 112.3526 -66.3383 -7.0531 174.256 -176.282 63.2543 -57.1592 -50.2891 -170.7528 68.8337 68.9379 -51.5257 -171.9393 -59.9382 60.4238 -179.83 62.3804 -177.2576 -57.5113 178.1796 -61.4584 58.2878 -178.4749 2.0064 0.2401 -179.2786 178.485 -2.6372 -0.205 178.6728 -0.0201 -179.8972 179.5016 -0.3755 -0.0504 179.9098 -178.9168 1.0434 -0.2361 179.9338 179.6408 -0.1894 0.2714 -179.8984 -179.6888 0.1414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61176 LenC2= 11125 LenP2D= 35822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.66D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00236 0.00286 0.00320 0.00396 0.00407 0.00463 0.00600 0.01134 0.01555 0.01929 0.02054 0.02080 0.02105 0.02106 0.02113 0.02117 0.02123 0.02125 0.03178 0.03588 0.03743 0.04022 0.04278 0.04445 0.04742 0.04835 0.04989 0.05083 0.05471 0.05488 0.05496 0.05517 0.05540 0.05573 0.05600 0.05676 0.05711 0.05845 0.06551 0.07715 0.08250 0.08908 0.09176 0.10251 0.11621 0.11735 0.12003 0.12113 0.12596 0.12993 0.15065 0.15251 0.15705 0.15798 0.15897 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16016 0.16021 0.16035 0.16115 0.16345 0.18982 0.20406 0.20916 0.21937 0.22002 0.22027 0.22905 0.23688 0.25811 0.26692 0.27205 0.28663 0.29099 0.29273 0.29471 0.29518 0.29888 0.31113 0.31849 0.32771 0.32800 0.32856 0.32909 0.32939 0.33147 0.33228 0.33270 0.33410 0.33435 0.33863 0.34054 0.34120 0.34140 0.34204 0.34295 0.34380 0.34438 0.34855 0.35019 0.35044 0.35069 0.35157 0.36104 0.37039 0.39392 0.40029 0.41601 0.42110 0.45173 0.45828 0.45923 0.46921 RFO step: Lambda=-2.38498473D-08. 1 2 0.00067993 0.00000038 0.00000019 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.79160 2.75405 2.78871 2.76562 2.94208 2.93710 2.94042 2.92429 2.92458 2.09982 2.10141 2.10760 2.08138 2.08448 2.10692 2.91125 2.11851 2.09146 2.08425 2.08791 2.89295 2.92947 2.09338 2.91831 2.09378 2.09141 2.67826 2.68361 2.08593 2.09147 2.08392 2.09114 2.09095 2.08877 2.67173 2.07332 2.66903 2.06768 2.67049 2.07160 2.67372 2.07199 2.07145 1.93529 1.92473 1.92473 1.87927 1.95988 1.85504 1.92730 1.91403 2.02763 1.88895 1.90387 1.89233 1.89163 1.85165 1.94825 1.90856 1.82806 1.91672 1.95428 1.90569 1.95422 1.83803 1.90422 1.94325 1.91732 1.90472 1.94764 1.89401 1.89305 1.91949 1.87705 1.93278 1.93204 1.92459 1.94530 1.89332 1.88483 1.88203 1.98399 1.91871 1.82472 1.96130 1.87746 1.88983 1.95349 1.92019 1.91671 1.90377 1.90759 1.85965 2.09050 2.12575 2.06659 1.92367 1.93775 1.93608 1.88957 1.89256 1.88270 1.93948 1.93723 1.94417 1.87788 1.88115 1.88114 2.11380 2.08132 2.08802 2.10567 2.08277 2.09455 2.09476 2.09220 2.09623 2.10215 2.08884 2.09220 2.08341 2.09968 2.10010 1.01647 -1.10801 3.13469 -1.04176 3.12369 1.02284 -1.02017 -3.13462 1.10602 1.03988 -3.14042 -1.03427 -1.10379 3.04692 1.03967 -3.12074 1.02996 -0.97729 1.05370 -1.07878 -3.08603 -2.98287 -0.86310 1.25705 -0.95074 1.16903 -2.99401 1.12405 -3.03937 -0.91922 3.02116 -1.20953 0.90250 0.95874 3.01124 -1.15992 -1.12475 0.92775 3.03978 0.95395 3.04921 -1.14427 3.10999 -1.07793 1.01177 -1.13465 0.96061 3.05031 -3.12647 1.03713 -1.00443 -0.99576 -3.11535 1.12627 1.00687 -1.11272 3.12891 0.99933 -3.06815 -1.04309 -1.13563 1.08008 3.10515 3.07533 -0.99216 1.03291 -1.99887 1.17138 2.09104 -1.02189 0.01259 -3.10034 3.06896 0.97531 -1.11791 -0.98587 -3.07952 1.11045 1.08533 -1.00832 -3.10154 -1.04467 1.04439 3.14069 1.08436 -3.10977 -1.01347 3.11125 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0.00003 -0.00007 -0.00008 -0.00002 0.00005 0.00010 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00005 0.00007 0.00008 0.00004 0.00004 0.00006 -0.00024 -0.00028 -0.00031 0.00008 0.00001 0.00012 0.00082 0.00066 0.00068 0.00095 0.00080 0.00081 0.00095 0.00079 0.00080 -0.00014 -0.00017 -0.00014 -0.00023 -0.00025 -0.00022 -0.00033 -0.00035 -0.00032 0.00021 0.00021 0.00026 0.00027 0.00027 0.00032 0.00033 0.00033 0.00038 -0.00013 -0.00014 -0.00011 -0.00001 -0.00001 0.00001 -0.00015 -0.00016 -0.00013 -0.00077 -0.00073 -0.00080 -0.00060 -0.00056 -0.00064 -0.00064 -0.00059 -0.00067 0.00032 0.00031 0.00035 0.00034 0.00033 0.00037 0.00023 0.00022 0.00025 0.00029 0.00038 0.00037 0.00046 0.00022 0.00030 0.00108 0.00113 0.00111 0.00093 0.00098 0.00096 0.00109 0.00113 0.00112 -0.00006 -0.00008 -0.00008 -0.00009 -0.00010 -0.00010 -0.00005 -0.00007 -0.00007 0.00001 0.00006 -0.00008 -0.00002 -0.00001 -0.00002 0.00008 0.00007 0.00004 0.00002 -0.00001 -0.00004 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00002 2.79154 2.75405 2.78866 2.76543 2.94210 2.93712 2.94040 2.92429 2.92458 2.09982 2.10139 2.10760 2.08138 2.08447 2.10692 2.91136 2.11853 2.09146 2.08424 2.08788 2.89285 2.92946 2.09338 2.91830 2.09378 2.09139 2.67829 2.68356 2.08590 2.09145 2.08390 2.09113 2.09094 2.08875 2.67166 2.07331 2.66903 2.06769 2.67050 2.07159 2.67367 2.07198 2.07143 1.93525 1.92473 1.92474 1.87924 1.96001 1.85493 1.92732 1.91398 2.02768 1.88903 1.90379 1.89238 1.89154 1.85163 1.94821 1.90856 1.82804 1.91672 1.95433 1.90569 1.95409 1.83805 1.90425 1.94332 1.91731 1.90473 1.94764 1.89393 1.89299 1.91953 1.87710 1.93283 1.93205 1.92458 1.94527 1.89332 1.88483 1.88207 1.98384 1.91869 1.82470 1.96139 1.87752 1.88988 1.95344 1.92021 1.91674 1.90375 1.90758 1.85969 2.09050 2.12575 2.06658 1.92370 1.93768 1.93600 1.88955 1.89260 1.88280 1.93948 1.93721 1.94415 1.87788 1.88117 1.88116 2.11381 2.08128 2.08805 2.10566 2.08280 2.09453 2.09475 2.09220 2.09623 2.10216 2.08881 2.09222 2.08340 2.09968 2.10010 1.01652 -1.10794 3.13477 -1.04172 3.12373 1.02290 -1.02041 -3.13490 1.10571 1.03996 -3.14041 -1.03414 -1.10297 3.04758 1.04035 -3.11979 1.03076 -0.97648 1.05464 -1.07799 -3.08523 -2.98301 -0.86327 1.25691 -0.95096 1.16878 -2.99423 1.12372 -3.03972 -0.91954 3.02137 -1.20932 0.90276 0.95901 3.01151 -1.15960 -1.12442 0.92808 3.04016 0.95382 3.04907 -1.14438 3.10999 -1.07794 1.01178 -1.13480 0.96046 3.05019 -3.12724 1.03640 -1.00523 -0.99637 -3.11591 1.12564 1.00624 -1.11331 3.12824 0.99965 -3.06785 -1.04274 -1.13528 1.08041 3.10552 3.07555 -0.99194 1.03317 -1.99858 1.17177 2.09141 -1.02143 0.01281 -3.10003 3.07004 0.97644 -1.11680 -0.98493 -3.07854 1.11141 1.08642 -1.00718 -3.10042 -1.04473 1.04431 3.14061 1.08427 -3.10987 -1.01358 3.11119 -1.08295 1.01334 -3.11190 0.03968 0.00191 -3.12969 3.11387 -0.04911 0.00065 3.12085 -0.00152 -3.14038 3.13005 -0.00881 -0.00361 3.13733 -3.12368 0.01727 -0.00144 3.14103 3.13741 -0.00331 0.00399 -3.13848 -3.13695 0.00376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.003007 0.000680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.856544e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 5 7 6 7 4 5 6 8 10 19 20 21 22 23 24 9 25 26 27 28 11 12 29 13 30 31 14 15 32 33 34 35 36 37 16 38 17 39 18 40 18 41 42 1.4773 1.4574 1.4757 1.4635 1.5569 1.5542 1.556 1.5475 1.5476 1.1112 1.112 1.1153 1.1014 1.1031 1.1149 1.5406 1.1211 1.1068 1.1029 1.1049 1.5309 1.5502 1.1078 1.5443 1.108 1.1067 1.4173 1.4201 1.1038 1.1068 1.1028 1.1066 1.1065 1.1053 1.4138 1.0972 1.4124 1.0942 1.4132 1.0962 1.4149 1.0964 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 6 4 4 4 5 5 6 3 3 3 10 10 19 1 1 1 3 3 21 2 2 2 3 3 23 1 1 1 2 2 9 3 3 3 26 26 27 7 7 7 11 11 12 4 4 4 13 13 30 9 9 14 9 9 9 32 32 33 10 10 10 35 35 36 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 7 5 6 8 6 8 8 10 19 20 19 20 20 3 21 22 21 22 22 3 23 24 23 24 24 2 9 25 9 25 25 26 27 28 27 28 28 11 12 29 12 29 29 13 30 31 30 31 31 14 15 15 32 33 34 33 34 34 35 36 37 36 37 37 16 38 38 17 39 39 18 40 40 18 41 41 17 42 42 110.8839 110.2787 110.2787 107.6741 112.293 106.2859 110.4263 109.6657 116.1747 108.2291 109.0835 108.4224 108.3824 106.0915 111.6265 109.3524 104.7399 109.8197 111.972 109.188 111.9684 105.3111 109.1036 111.34 109.8541 109.1326 111.5914 108.519 108.4636 109.9784 107.547 110.7403 110.698 110.2709 111.4573 108.4795 107.9929 107.8323 113.6743 109.9339 104.5487 112.3742 107.5708 108.279 111.9265 110.0186 109.8196 109.078 109.2971 106.5499 119.7769 121.7967 118.4067 110.2183 111.0248 110.9294 108.2642 108.4355 107.8709 111.1241 110.9952 111.3926 107.5947 107.7819 107.7813 121.1119 119.2509 119.6348 120.6458 119.3341 120.0088 120.0207 119.8742 120.1049 120.4442 119.6818 119.874 119.3703 120.3029 120.3267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 7 7 7 5 5 5 7 7 7 6 6 6 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 3 3 3 19 19 19 20 20 20 1 1 1 2 2 2 25 25 25 7 7 12 12 29 29 7 7 7 11 11 11 29 29 29 4 4 4 30 30 30 31 31 31 9 9 15 15 9 9 14 14 11 11 38 38 11 11 39 39 14 14 40 40 15 15 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 7 7 7 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 21 22 2 9 25 3 23 24 1 9 25 10 19 20 10 19 20 10 19 20 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 26 27 28 26 27 28 26 27 28 13 30 31 13 30 31 13 30 31 11 12 29 11 12 29 11 12 29 14 15 14 15 14 15 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 38 16 38 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 58.2396 -63.4843 179.6046 -59.6882 178.9743 58.6043 -58.4512 -179.6005 63.3703 59.5807 -179.9329 -59.2591 -63.2422 174.5756 59.5687 -178.8054 59.0124 -55.9945 60.3725 -61.8097 -176.8166 -170.9057 -49.4522 72.0235 -54.4732 66.9802 -171.544 64.4035 -174.1431 -52.6673 173.0994 -69.3009 51.7094 54.9316 172.5313 -66.4585 -64.4432 53.1564 174.1667 54.6572 174.7069 -65.562 178.1894 -61.7609 57.9702 -65.0107 55.039 174.7701 -179.1333 59.4232 -57.5496 -57.053 -178.4966 64.5306 57.6896 -63.754 179.2732 57.2572 -175.7923 -59.7645 -65.0666 61.8839 177.9117 176.2032 -56.8464 59.1814 -114.5269 67.1154 119.8078 -58.5498 0.7214 -177.6362 175.8386 55.8812 -64.0516 -56.486 -176.4434 63.6239 62.185 -57.7724 -177.7051 -59.855 59.8393 179.9482 62.1291 -178.1767 -58.0678 178.2612 -62.0445 58.0643 -178.2993 2.2699 0.1138 -179.317 178.4122 -2.8129 0.0328 178.8077 -0.0894 -179.9313 179.3393 -0.5026 -0.2047 179.7572 -178.9714 0.9905 -0.0825 179.9696 179.7591 -0.1889 0.2283 -179.8237 -179.7335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:13,12,8,10,18,16,17,14,15,4,5,6,9,11,7,3,1,2/E:(6,7)(8,9)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,14.3/rA:42OOCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s1s2;s3;s7;s4;s9;s9;s10;s11;s11;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350386 0.000000 2.461696 2.464858 0.000000 3.811646 3.793003 1.544482 0.000000 1.442453 2.819753 1.547990 2.541755 0.000000 2.814082 1.442206 1.552144 2.510504 2.490978 0.000000 1.432410 1.434747 2.900748 4.264976 2.418617 2.414296 0.000000 2.985424 2.977436 1.530875 2.548552 2.518203 2.513004 3.560157 0.000000 2.372591 2.420129 4.241195 5.703552 3.715168 3.744470 1.544472 4.507242 0.000000 4.443868 5.032569 2.580023 1.534624 3.065157 3.912915 5.270192 3.101935 6.626928 0.000000 2.890412 2.931633 4.493669 6.037250 4.191810 4.222611 2.560658 4.229022 1.514278 6.829529 0.000000 3.730329 2.940902 5.225699 6.599479 4.920893 4.312469 2.510824 5.588229 1.531518 7.721104 2.504402 0.000000 5.894529 6.307093 3.926541 2.531001 4.478036 5.038609 6.625541 4.478666 8.046441 1.527301 8.312465 9.053502 0.000000 3.603708 4.254167 5.461699 6.986025 4.934375 5.457059 3.660784 5.043145 2.518991 7.552945 1.403419 3.521353 9.073959 0.000000 3.533839 2.809701 4.359346 5.851867 4.542596 3.973379 3.129714 3.801362 2.542732 6.732293 1.403187 3.138290 8.158812 2.423374 0.000000 4.658598 5.179291 6.183065 7.674271 5.842371 6.293020 4.837462 5.436368 3.808388 8.130298 2.428109 4.690706 9.643656 1.398008 2.795031 0.000000 4.603508 4.078047 5.235542 6.659168 5.514704 5.061973 4.448536 4.310846 3.823011 7.374452 2.427283 4.410043 8.788503 2.795504 1.396340 2.418704 0.000000 5.084440 5.112576 6.089317 7.532332 6.101008 6.130431 5.161440 5.116527 4.321062 8.052551 2.807175 5.055514 9.515090 2.424178 2.423629 1.397811 1.399003 0.000000 4.617378 4.104230 2.172863 1.108458 3.496320 2.735357 4.881381 2.781036 6.264062 2.166952 6.487537 7.023049 2.734706 7.518330 6.070520 8.103558 6.783429 7.777236 0.000000 4.074573 4.008442 2.185769 1.107193 2.805444 2.697414 4.356268 3.501861 5.882894 2.167891 6.470635 6.648246 2.762893 7.474811 6.414087 8.309355 7.370221 8.267238 1.764390 0.000000 2.080316 3.284111 2.216131 2.735165 1.102142 2.832419 2.734533 3.493171 4.127542 3.287364 4.910091 5.169566 4.478368 5.678522 5.376427 6.714669 6.460196 7.063659 3.762196 2.551379 0.000000 1.986642 3.765788 2.220109 2.957984 1.104825 3.472959 3.285778 2.708255 4.347046 2.915331 4.594098 5.704747 4.363931 5.065202 4.994978 5.833128 5.771067 6.156731 3.943468 3.386280 1.807225 0.000000 3.765758 1.989982 2.222410 2.901611 3.472368 1.104093 3.286786 2.702042 4.400491 4.331895 4.654886 4.777745 5.315420 5.939687 4.072888 6.613405 5.006981 6.220086 2.684465 3.218268 3.890587 4.351552 0.000000 3.269719 2.078168 2.220957 2.709390 2.829312 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6.739504 7.002325 2.765642 7.720746 6.572153 8.455532 7.415003 8.321529 0.000000 4.095527 4.046871 2.189183 1.112016 2.779420 2.699152 4.326182 3.527974 5.866536 2.171902 6.614127 6.565255 2.770435 7.529804 6.807411 8.487961 7.848560 8.636292 1.776587 0.000000 2.125578 3.292666 2.198875 2.711485 1.115293 2.777948 2.698450 3.513431 4.095889 3.365824 4.964665 5.092383 4.530863 5.638059 5.611193 6.749912 6.722845 7.235823 3.719767 2.473129 0.000000 2.055077 3.844622 2.215809 2.921475 1.101416 3.473463 3.327775 2.762579 4.488706 2.954550 4.824506 5.813529 4.397552 5.202724 5.384563 6.040619 6.193119 6.496673 3.926782 3.296214 1.806785 0.000000 3.839875 2.062564 2.210671 2.843231 3.471118 1.103060 3.333095 2.743161 4.522239 4.299438 4.955701 4.850220 5.264837 6.203225 4.597503 6.995339 5.613407 6.745598 2.586070 3.160037 3.817498 4.356633 0.000000 3.274205 2.120798 2.200595 2.677237 2.773993 1.114932 2.685208 3.506098 4.098765 4.155077 5.023701 4.430125 5.070160 6.195641 5.161079 7.263394 6.397838 7.355857 2.955380 2.383346 2.596850 3.818831 1.807203 0.000000 2.101341 2.094737 3.253778 4.322344 2.641520 2.625990 1.121068 4.307737 2.203038 5.447303 3.537296 2.762873 6.634673 4.510874 4.277990 5.811507 5.628208 6.286597 4.973259 4.087715 2.433632 3.623823 3.612412 2.406715 0.000000 4.047803 3.485558 2.197777 2.796166 3.516178 2.828423 4.379626 1.106755 5.449097 3.442502 5.277780 6.312014 4.619546 6.145994 4.783706 6.543899 5.277395 6.155844 2.583651 3.802825 4.365726 3.789211 2.585556 3.810468 5.044358 0.000000 2.716453 2.649481 2.189472 3.530573 2.806562 2.738320 3.173862 1.102940 3.970891 4.195472 3.604701 5.052007 5.642774 4.367381 3.291083 4.805031 3.844757 4.579997 3.792802 4.355961 3.845140 3.094600 2.991167 3.791710 4.090480 1.793101 0.000000 3.410826 4.002902 2.205967 2.893057 2.794741 3.511728 4.314538 1.104873 5.355055 2.898632 5.129550 6.559830 4.334630 5.649854 5.011875 6.035058 5.435775 5.939401 3.272307 3.902305 3.793031 2.554852 3.796557 4.372282 5.000759 1.789165 1.784258 0.000000 2.602582 3.371398 4.868534 6.235002 3.968297 4.519482 2.111375 5.337929 1.107768 7.109967 2.143515 2.169684 8.491694 2.575080 3.456879 3.987581 4.603681 4.822042 6.928359 6.247690 4.155304 4.549213 5.389034 4.698008 2.450923 6.207782 4.675686 5.844775 0.000000 4.235529 5.298541 2.896099 2.190146 2.823780 4.289188 5.200780 3.535824 6.586972 1.107979 7.000462 7.722770 2.175093 7.506488 7.329565 8.262879 8.097434 8.542268 3.094990 2.532419 2.930553 2.363414 4.869674 4.415655 5.248509 4.095741 4.423591 3.133087 6.745879 0.000000 4.776425 5.347473 2.878411 2.186653 3.528529 4.290180 5.650087 2.817107 6.984051 1.106727 7.107610 8.088417 2.177002 7.685845 7.100603 8.217096 7.666596 8.211824 2.534281 3.092559 4.031042 3.173294 4.513278 4.744149 5.956069 2.989998 3.858786 2.287968 7.370282 1.775119 0.000000 4.612766 3.974466 6.276424 7.650642 5.875435 5.367884 3.492737 6.630350 2.191878 8.814840 2.789268 1.103825 10.133072 3.583509 3.413377 4.656324 4.524144 5.054772 8.063816 7.644322 6.055722 6.662102 5.883028 5.533231 3.763354 7.208621 5.838900 7.396322 2.521308 8.685905 9.047632 0.000000 4.083766 3.293492 5.450379 6.616818 5.048052 4.405699 2.756745 6.191317 2.204351 7.865702 3.520163 1.106758 9.042822 4.530594 4.194494 5.802063 5.540369 6.230976 7.057612 6.397141 4.949388 5.977925 5.025452 4.251834 2.519348 6.769365 5.654257 7.012974 2.506086 7.743061 8.288845 1.791392 0.000000 4.167900 2.656457 5.153331 6.449947 5.160371 3.994104 2.819704 5.522564 2.200129 7.760684 2.855597 1.102761 9.000264 4.140754 2.924450 5.144461 4.222604 5.182570 6.682696 6.482929 5.389008 6.089815 4.307239 4.221939 3.158240 5.910824 4.836605 6.448068 3.095771 7.830788 7.988318 1.790082 1.786075 0.000000 6.181559 6.544484 4.300527 2.827317 4.710519 5.188932 6.737361 5.185230 8.259574 2.200261 8.896379 9.086684 1.106585 9.635202 9.093226 10.480360 9.979090 10.644824 3.126916 2.577467 4.415814 4.672204 5.469011 4.950037 6.506607 5.310055 6.210825 5.080368 8.518385 2.542751 3.105277 10.147391 8.904408 9.045161 0.000000 6.567100 6.585930 4.289462 2.825178 5.167115 5.191252 7.093321 4.722226 8.582837 2.198553 8.982685 9.402921 1.106483 9.777429 8.909937 10.444992 9.631869 10.380914 2.570404 3.133342 5.216663 5.132417 5.153933 5.248465 7.094414 4.507944 5.820487 4.604562 9.025071 3.103102 2.542913 10.462184 9.387371 9.184476 1.785798 0.000000 6.669532 7.301964 4.825642 3.528889 5.231321 6.038602 7.490964 5.235392 8.940916 2.202699 9.318431 9.959472 1.105329 9.894313 9.446856 10.547033 10.123189 10.659207 3.784614 3.788392 5.245800 4.858498 6.269587 6.089888 7.483293 5.325372 6.294423 4.789178 9.194019 2.519933 2.522688 10.974773 9.939875 9.920200 1.786999 1.786909 0.000000 3.591828 4.809419 5.935059 7.400164 5.020115 5.975014 3.793350 5.862169 2.739328 7.976991 2.175321 3.881561 9.479853 1.097151 3.432103 2.176382 3.911556 3.439991 8.101011 7.681826 5.549915 5.184395 6.742835 6.455244 4.497717 6.771717 4.998024 6.085907 2.294660 7.544884 7.959218 3.772781 4.573662 4.607535 9.714743 10.042763 10.012095 0.000000 3.862048 2.484766 4.472483 5.915091 4.803300 3.747337 3.130534 4.130662 2.785050 7.026027 2.176321 3.017235 8.387331 3.429368 1.094172 3.917708 2.176666 3.443927 6.027419 6.364382 5.495992 5.497796 3.816021 4.552619 4.070613 4.391207 3.201608 4.984276 3.837639 7.221298 6.916245 3.485594 3.965461 2.440834 8.729191 8.478566 9.203341 4.336593 0.000000 5.355960 6.312917 7.264540 8.752259 6.643215 7.457800 5.708667 6.659000 4.728547 9.165816 3.454077 5.724822 10.709467 2.178216 3.919874 1.096244 3.437701 2.180103 9.312663 9.286470 7.432050 6.604856 7.999267 8.193217 6.633625 7.405562 5.667810 6.713772 4.655464 8.839481 8.854361 5.462327 6.643874 6.139077 11.161221 11.173838 11.134876 2.502379 5.013910 0.000000 5.539730 4.778937 6.124534 7.535425 6.479825 5.822240 5.288461 5.195535 4.752237 8.349753 3.450494 5.173320 9.753999 3.910886 2.175027 3.436065 1.096448 2.179331 7.573859 8.227410 7.391150 6.853709 5.744757 6.791505 6.349482 5.310702 4.165198 5.731376 5.579197 8.564600 7.928213 5.263895 6.237150 4.727435 10.313384 9.789358 10.412805 5.007978 2.502625 4.346052 0.000000 6.141564 6.310949 7.351729 8.818567 7.258163 7.406420 6.286706 6.382721 5.479665 9.338594 3.949342 6.225629 10.840039 3.443749 3.447614 2.182158 2.183955 1.096163 9.095802 9.527233 8.206124 7.336277 7.607531 8.338384 7.364007 6.788372 5.326823 6.561822 5.895106 9.301626 8.847219 6.058135 7.301000 6.194017 11.435896 11.068117 11.324938 4.347125 4.349756 2.516115 2.514500 0.000000 0.7987578 0.2104175 0.1928724 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= 224 224 224 224 224 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61176 LenC2= 11027 LenP2D= 35289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.55D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 224 224 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -773.107489577698 -773.230007804968 -0.122518227270 -773.478028612220 -0.248020807252 -773.480419905199 -0.002391292979 -773.486665127683 -0.006245222484 -773.487018542281 -0.000353414598 -773.487047048478 -0.000028506197 -773.487050839183 -0.000003790704 -773.487220377414 -0.000169538231 -773.487220629733 -0.000000252319 -773.487220615888 0.000000013845 -773.487220720253 -0.000000104366 -773.487220722766 -0.000000002512 -773.487220722883 -0.000000000117 -773.487220722870 0.000000000013 -773.487220723 15 7.702403706534e+02 -4.600525950388e+03 1.657045352277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03369056e+00 -3.12956486e-01 -4.51869034e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014134444 0.006295759 0.015812658 -0.016698768 -0.008289949 -0.011243651 0.007919574 -0.005631819 -0.003907180 -0.001521280 -0.000196127 -0.000929500 0.002112263 0.008372059 0.002134353 0.001253995 0.004908305 -0.004351731 -0.008306074 0.008512724 0.003280169 -0.012184751 0.001213756 0.003151176 0.003604707 -0.010950835 0.011570042 -0.001080004 0.003288118 0.001305341 0.007452413 -0.006805110 0.007760027 -0.004691445 -0.004422170 -0.005481604 0.003737625 0.003439099 0.002182488 -0.000378026 -0.000884549 0.002582135 0.002670442 -0.004268047 -0.011174434 -0.006099830 0.005067991 0.006924929 0.000009608 0.003062969 -0.007486523 -0.004138118 0.008837151 -0.002752647 -0.000175451 0.001068234 -0.001304857 0.000700100 -0.002248036 0.001980973 0.007869036 -0.005045222 0.000160694 0.007109532 -0.001660466 -0.002432640 0.008295534 0.000744115 0.000017912 0.007667507 -0.004214056 0.001698292 0.000318013 -0.007151229 0.002363355 0.002969058 0.000448530 -0.008454464 0.001030913 0.001067654 -0.000431439 0.002581200 0.004730289 0.003872574 0.001937613 0.001433204 -0.009887903 0.000489192 -0.000863579 0.000352929 0.001392590 -0.001232433 -0.000385732 -0.004703050 0.000440448 0.001599184 0.003136183 -0.006983842 0.003128142 0.001135904 0.000733471 -0.002742667 0.002049433 -0.006544345 0.001589215 0.000092068 0.001077505 -0.006692825 0.003684441 0.004312273 0.003252171 0.000326040 -0.002809277 0.005384550 -0.001941089 0.000499505 0.000730172 -0.003136591 0.003136079 0.003674103 0.000490275 0.001983657 -0.005379405 -0.002846339 0.005528196 -0.001468380 0.016698768 0.005257714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -773.498739786754 -773.498771895324 -0.000032108570 -773.498771925958 -0.000000030633 -773.498772021565 -0.000000095607 -773.498772041045 -0.000000019480 -773.498772042915 -0.000000001870 -773.498772042967 -0.000000000052 -773.498772042985 -0.000000000017 -773.498772043 8 7.694318578004e+02 -4.544313298945e+03 1.629424959824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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227 228 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 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0.86689 0.91654 0.91618 0.13657 0.22600 0.22664 1.17440 0.81404 0.75319 0.55400 0.81199 0.87048 0.92633 0.19747 0.14207 0.20676 1.17438 0.81400 0.75303 0.55501 0.81296 0.87527 0.92544 0.18779 0.12705 0.15862 1.17442 0.81415 0.75469 0.52058 0.81218 0.87065 0.92125 0.20442 0.11042 0.04668 1.17441 0.81412 0.75383 0.52922 0.80621 0.86981 0.92882 0.15783 0.08071 0.13071 1.17442 0.81417 0.75433 0.53495 0.81440 0.88030 0.90826 0.20555 0.17395 -0.01180 0.51243 0.29098 0.51278 0.29843 0.51339 0.30013 0.51740 0.24547 0.51652 0.25148 0.51332 0.30049 0.51562 0.29855 0.51076 0.28981 0.50658 0.21622 0.51191 0.27888 0.51468 0.26343 0.51628 0.27403 0.51513 0.26863 0.51044 0.26039 0.51117 0.28669 0.50990 0.24993 0.51078 0.28033 0.51069 0.27846 0.51103 0.26969 0.51700 0.25645 0.51423 0.22819 0.51675 0.26269 0.51685 0.26340 0.51651 0.26018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.235595 -0.253341 0.347036 -0.419201 -0.408398 -0.390764 0.043301 -0.747698 -0.312950 -0.389488 0.528555 -0.716508 -0.691916 -0.450723 -0.383563 -0.229430 -0.245676 -0.248535 0.196593 0.188787 0.186481 0.237131 0.231997 0.186189 0.185829 0.199423 0.277204 0.209206 0.221886 0.209694 0.216247 0.229164 0.202140 0.240169 0.208887 0.210846 0.219288 0.226550 0.257582 0.220556 0.219742 0.223303 0.00000 1.09535950e+00 -3.43788471e-01 2.06760679e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7841 -0.8738 0.0526 2.9185 -105.6828 -106.1916 -107.1329 -2.7268 -1.7715 -2.6832 0.6529 0.1442 -0.7971 -2.7268 -1.7715 -2.6832 -7.3856 -4.0490 -5.0593 -20.7747 16.2829 9.7659 -18.7413 3.9884 6.1932 3.4182 -6442.1108 -1313.3874 -665.2301 -64.7652 64.8803 -35.8044 9.5991 67.4644 21.6491 -1180.9099 -1107.9381 -331.8744 11.0768 36.1662 -14.7776 0 -773.498772 6.219E-9 1.305E-5 0.4854396,0.1071793,-0.5926189,-2.0273282,-1.3170928,-1.9949083 C01 [X(C16H24O2)] 1.0953595 -0.3437885 0.0206761 @ 0.000013548 0.000018820 0.000005559 0.000002876 0.000016700 0.000059155 -0.000002834 0.000012325 0.000000338 0.000003261 -0.000000290 -0.000009680 -0.000014280 -0.000011215 0.000002548 0.000005014 -0.000002535 -0.000003175 0.000020216 -0.000016468 -0.000080047 -0.000018324 0.000006623 -0.000000676 -0.000035431 0.000019103 0.000000924 -0.000005687 0.000009087 0.000007986 0.000025703 -0.000011308 -0.000010087 -0.000007587 -0.000028039 -0.000014623 0.000008993 0.000001954 0.000000904 -0.000025662 0.000025822 -0.000000532 -0.000000863 -0.000012109 0.000015939 0.000012996 -0.000023609 0.000009857 -0.000010392 0.000009354 0.000017678 0.000005976 -0.000011262 -0.000018748 0.000002560 0.000002057 -0.000001576 0.000001262 0.000009537 -0.000002188 -0.000001945 0.000002227 -0.000001028 -0.000001226 0.000001159 0.000004219 -0.000001360 -0.000005654 0.000002251 0.000001875 0.000002961 0.000002801 0.000010093 0.000004427 0.000005850 -0.000002724 0.000001410 0.000002744 0.000001906 -0.000003297 -0.000002038 -0.000003533 -0.000010378 -0.000006733 0.000005255 -0.000003300 0.000001749 0.000001485 0.000002527 -0.000000579 0.000007299 -0.000003302 -0.000001806 0.000009779 -0.000001452 0.000000461 -0.000002269 0.000008179 0.000009065 0.000007192 0.000007135 0.000009737 -0.000002875 0.000007955 -0.000002332 -0.000005185 0.000003530 0.000003371 -0.000008477 0.000001472 -0.000003381 0.000003231 -0.000004811 -0.000003079 0.000000126 -0.000002552 -0.000002102 0.000000016 -0.000006208 -0.000003054 0.000001110 -0.000007638 0.000002620 -0.000001120 -0.000008940 0.000001709 224.1699999999999 AuxInfo=1/0/N:13,12,8,10,18,16,17,14,15,4,5,6,9,11,7,3,1,2/E:(6,7)(8,9)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,14.3/rA:42OOCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s1s2;s3;s7;s4;s9;s9;s10;s11;s11;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000244500 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:13,12,8,10,18,16,17,14,15,4,5,6,9,11,7,3,1,2/E:(6,7)(8,9)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,14.3/rA:42OOCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s1s2;s3;s7;s4;s9;s9;s10;s11;s11;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29739.inp" -scrdir="/scratch/" chk=000244500-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 000244500 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000253 0.000053 0.100870 0.021999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.783655e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.9577137001 228 528 228 68 68 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:13,12,8,10,18,16,17,14,15,4,5,6,9,11,7,3,1,2/E:(6,7)(8,9)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,14.3/rA:42OOCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s1s2;s3;s7;s4;s9;s9;s10;s11;s11;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415684 0.000000 2.508060 2.513349 0.000000 3.865188 3.842459 1.556880 0.000000 1.477251 2.867762 1.554247 2.552820 0.000000 2.856463 1.475722 1.556005 2.513163 2.488621 0.000000 1.457382 1.463500 2.910901 4.269713 2.416849 2.411773 0.000000 3.038283 3.030927 1.547468 2.578057 2.547381 2.537017 3.604642 0.000000 2.433833 2.460861 4.329437 5.766690 3.766673 3.778556 1.540568 4.696858 0.000000 4.566660 5.133199 2.635275 1.547621 3.154340 3.949582 5.343856 3.162663 6.782332 0.000000 2.938424 3.046680 4.718770 6.265773 4.321884 4.394670 2.571174 4.573711 1.530882 7.143710 0.000000 3.802816 2.954108 5.270043 6.598530 4.945480 4.300406 2.530800 5.744655 1.550210 7.809199 2.559976 0.000000 6.012396 6.396640 3.988660 2.562214 4.558524 5.067671 6.680106 4.569792 8.169980 1.544304 8.623199 9.090567 0.000000 3.541989 4.334745 5.612367 7.141324 4.964781 5.572341 3.617516 5.341492 2.550939 7.796702 1.417273 3.647054 9.320097 0.000000 3.701668 3.045447 4.793923 6.319224 4.846363 4.347806 3.243442 4.341682 2.579013 7.268515 1.420107 3.152582 8.715698 2.437281 0.000000 4.630686 5.313578 6.433133 7.956124 5.942530 6.503142 4.833369 5.842872 3.860452 8.499998 2.465417 4.829320 10.041348 1.413819 2.823657 0.000000 4.748923 4.319621 5.726627 7.221216 5.838735 5.483598 4.554867 4.938106 3.874695 8.012624 2.460961 4.463914 9.477499 2.814455 1.412392 2.441342 0.000000 5.149171 5.312639 6.488160 7.996723 6.333240 6.470194 5.221036 5.666338 4.383557 8.604232 2.853179 5.166818 10.119023 2.448491 2.453944 1.413160 1.414872 0.000000 4.663959 4.121819 2.177364 1.111175 3.503144 2.711134 4.868167 2.818471 6.320547 2.171807 6.739505 7.002325 2.765643 7.720746 6.572153 8.455532 7.415003 8.321529 0.000000 4.095527 4.046871 2.189183 1.112017 2.779420 2.699152 4.326182 3.527975 5.866536 2.171902 6.614128 6.565256 2.770435 7.529805 6.807411 8.487961 7.848560 8.636291 1.776587 0.000000 2.125578 3.292666 2.198875 2.711485 1.115292 2.777948 2.698450 3.513431 4.095889 3.365824 4.964665 5.092383 4.530863 5.638058 5.611193 6.749911 6.722845 7.235821 3.719767 2.473129 0.000000 2.055077 3.844621 2.215809 2.921475 1.101416 3.473463 3.327776 2.762579 4.488707 2.954550 4.824506 5.813529 4.397552 5.202725 5.384563 6.040620 6.193119 6.496672 3.926783 3.296214 1.806784 0.000000 3.839875 2.062565 2.210672 2.843231 3.471119 1.103060 3.333096 2.743161 4.522239 4.299439 4.955701 4.850220 5.264838 6.203225 4.597502 6.995339 5.613407 6.745598 2.586070 3.160038 3.817499 4.356634 0.000000 3.274204 2.120797 2.200596 2.677237 2.773993 1.114931 2.685208 3.506097 4.098765 4.155077 5.023701 4.430125 5.070160 6.195641 5.161078 7.263393 6.397838 7.355856 2.955380 2.383346 2.596851 3.818831 1.807203 0.000000 2.101340 2.094736 3.253778 4.322344 2.641519 2.625990 1.121068 4.307736 2.203039 5.447303 3.537296 2.762873 6.634673 4.510874 4.277989 5.811507 5.628208 6.286596 4.973258 4.087715 2.433632 3.623823 3.612412 2.406715 0.000000 4.047803 3.485558 2.197777 2.796166 3.516179 2.828424 4.379626 1.106756 5.449098 3.442503 5.277781 6.312015 4.619546 6.145995 4.783706 6.543900 5.277396 6.155844 2.583651 3.802826 4.365726 3.789212 2.585556 3.810468 5.044358 0.000000 2.716453 2.649481 2.189472 3.530573 2.806563 2.738320 3.173862 1.102940 3.970891 4.195473 3.604701 5.052007 5.642775 4.367382 3.291083 4.805031 3.844757 4.579997 3.792802 4.355962 3.845140 3.094600 2.991167 3.791710 4.090480 1.793101 0.000000 3.410826 4.002901 2.205966 2.893056 2.794741 3.511728 4.314538 1.104873 5.355055 2.898632 5.129550 6.559830 4.334631 5.649855 5.011874 6.035057 5.435775 5.939401 3.272307 3.902305 3.793031 2.554852 3.796556 4.372281 5.000759 1.789165 1.784258 0.000000 2.602581 3.371397 4.868534 6.235002 3.968297 4.519482 2.111374 5.337929 1.107768 7.109967 2.143515 2.169684 8.491693 2.575080 3.456879 3.987582 4.603681 4.822042 6.928359 6.247689 4.155303 4.549213 5.389034 4.698007 2.450922 6.207782 4.675686 5.844775 0.000000 4.235530 5.298541 2.896099 2.190147 2.823780 4.289188 5.200780 3.535824 6.586972 1.107980 7.000463 7.722770 2.175093 7.506488 7.329565 8.262878 8.097434 8.542267 3.094990 2.532419 2.930553 2.363414 4.869674 4.415655 5.248509 4.095742 4.423592 3.133087 6.745879 0.000000 4.776424 5.347472 2.878410 2.186653 3.528528 4.290179 5.650087 2.817107 6.984051 1.106726 7.107610 8.088417 2.177002 7.685845 7.100602 8.217096 7.666596 8.211824 2.534281 3.092559 4.031042 3.173293 4.513277 4.744149 5.956068 2.989998 3.858786 2.287968 7.370282 1.775118 0.000000 4.612766 3.974466 6.276424 7.650643 5.875436 5.367884 3.492737 6.630350 2.191878 8.814841 2.789268 1.103826 10.133072 3.583508 3.413376 4.656324 4.524144 5.054771 8.063816 7.644322 6.055722 6.662102 5.883028 5.533231 3.763354 7.208622 5.838900 7.396321 2.521308 8.685905 9.047632 0.000000 4.083765 3.293492 5.450379 6.616817 5.048051 4.405699 2.756744 6.191316 2.204351 7.865701 3.520163 1.106758 9.042821 4.530594 4.194493 5.802063 5.540369 6.230975 7.057612 6.397140 4.949387 5.977924 5.025452 4.251833 2.519348 6.769365 5.654257 7.012973 2.506085 7.743060 8.288843 1.791393 0.000000 4.167900 2.656457 5.153331 6.449947 5.160371 3.994105 2.819704 5.522564 2.200129 7.760685 2.855597 1.102761 9.000264 4.140754 2.924449 5.144461 4.222604 5.182569 6.682696 6.482929 5.389008 6.089815 4.307239 4.221939 3.158240 5.910825 4.836605 6.448067 3.095771 7.830788 7.988318 1.790082 1.786075 0.000000 6.181559 6.544484 4.300527 2.827317 4.710519 5.188931 6.737361 5.185230 8.259574 2.200260 8.896379 9.086684 1.106585 9.635201 9.093225 10.480359 9.979090 10.644823 3.126916 2.577466 4.415814 4.672203 5.469011 4.950036 6.506606 5.310056 6.210825 5.080368 8.518385 2.542751 3.105277 10.147391 8.904407 9.045160 0.000000 6.567101 6.585931 4.289462 2.825178 5.167115 5.191252 7.093322 4.722227 8.582837 2.198552 8.982685 9.402922 1.106483 9.777429 8.909937 10.444992 9.631869 10.380914 2.570404 3.133342 5.216663 5.132417 5.153933 5.248465 7.094414 4.507944 5.820488 4.604562 9.025071 3.103102 2.542913 10.462184 9.387371 9.184476 1.785799 0.000000 6.669533 7.301965 4.825642 3.528889 5.231321 6.038602 7.490965 5.235393 8.940916 2.202699 9.318432 9.959472 1.105329 9.894313 9.446856 10.547033 10.123190 10.659206 3.784614 3.788392 5.245800 4.858498 6.269588 6.089888 7.483293 5.325372 6.294424 4.789178 9.194019 2.519933 2.522689 10.974773 9.939875 9.920201 1.786999 1.786909 0.000000 3.591829 4.809419 5.935060 7.400164 5.020116 5.975015 3.793350 5.862169 2.739328 7.976992 2.175322 3.881561 9.479854 1.097152 3.432104 2.176383 3.911557 3.439991 8.101012 7.681826 5.549915 5.184395 6.742835 6.455244 4.497717 6.771719 4.998025 6.085907 2.294661 7.544884 7.959218 3.772780 4.573661 4.607535 9.714743 10.042764 10.012096 0.000000 3.862048 2.484766 4.472484 5.915092 4.803301 3.747337 3.130534 4.130662 2.785050 7.026028 2.176321 3.017235 8.387332 3.429368 1.094172 3.917708 2.176666 3.443926 6.027420 6.364382 5.495992 5.497797 3.816021 4.552618 4.070613 4.391208 3.201609 4.984277 3.837639 7.221299 6.916245 3.485593 3.965460 2.440834 8.729192 8.478567 9.203342 4.336593 0.000000 5.355960 6.312917 7.264540 8.752259 6.643215 7.457801 5.708667 6.658999 4.728546 9.165817 3.454077 5.724822 10.709467 2.178216 3.919874 1.096244 3.437702 2.180103 9.312663 9.286470 7.432049 6.604856 7.999267 8.193217 6.633624 7.405563 5.667810 6.713772 4.655463 8.839481 8.854361 5.462327 6.643873 6.139077 11.161221 11.173839 11.134876 2.502378 5.013910 0.000000 5.539729 4.778936 6.124534 7.535424 6.479825 5.822239 5.288460 5.195534 4.752236 8.349753 3.450493 5.173320 9.753999 3.910886 2.175027 3.436064 1.096448 2.179331 7.573859 8.227411 7.391150 6.853709 5.744757 6.791504 6.349482 5.310703 4.165198 5.731376 5.579196 8.564600 7.928213 5.263894 6.237150 4.727434 10.313384 9.789358 10.412805 5.007978 2.502624 4.346052 0.000000 6.141563 6.310948 7.351728 8.818566 7.258163 7.406419 6.286705 6.382720 5.479664 9.338594 3.949341 6.225629 10.840038 3.443750 3.447614 2.182157 2.183955 1.096163 9.095802 9.527232 8.206123 7.336277 7.607531 8.338383 7.364006 6.788371 5.326823 6.561821 5.895106 9.301626 8.847218 6.058135 7.300999 6.194017 11.435896 11.068116 11.324938 4.347125 4.349756 2.516115 2.514499 0.000000 C16H24O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:13,12,8,10,18,16,17,14,15,4,5,6,9,11,7,3,1,2/E:(6,7)(8,9)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,14.3/rA:42OOCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s1s2;s3;s7;s4;s9;s9;s10;s11;s11;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7987579 0.2104175 0.1928724 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61176 LenC2= 11027 LenP2D= 35289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.55D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 224 224 224 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -773.141229584807 -773.255569690422 -0.114340105615 -773.489414033939 -0.233844343516 -773.492026341593 -0.002612307654 -773.498495263472 -0.006468921879 -773.498760496613 -0.000265233141 -773.498791981003 -0.000031484390 -773.498796693973 -0.000004712970 -773.498786903759 0.000009790214 -773.498787143893 -0.000000240133 -773.498787107273 0.000000036619 -773.498787201109 -0.000000093836 -773.498787206003 -0.000000004894 -773.498787206069 -0.000000000065 -773.498787206086 -0.000000000017 -773.498787206 15 7.694317944101e+02 -4.544313161403e+03 1.629424866087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791290. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 2.24D+02 5.98D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 4.20D+01 1.07D+00. 126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.19D-01 3.57D-02. 126 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.22D-05 4.49D-04. 58 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.63D-09 4.69D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.28D-13 3.37D-08. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.61D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 567 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.127 17.831 168.081 5.965 -3.810 156.824 261.171 49.253 290.977 18.544 -10.854 310.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3478.700S 2018-01-24T11:25:21.000+01:00 -18.76506 -18.76286 -9.99028 -9.94354 -9.94142 -9.91615 -9.90706 -9.90050 -9.89900 -9.89618 -9.89282 -9.89244 -9.89177 -9.89012 -9.88604 -9.88581 -9.87990 -9.87438 -0.96907 -0.90514 -0.76721 -0.75401 -0.71793 -0.69234 -0.65878 -0.64968 -0.62621 -0.61461 -0.61120 -0.57954 -0.55031 -0.53129 -0.52758 -0.50266 -0.48745 -0.44823 -0.44616 -0.43329 -0.42568 -0.40993 -0.40674 -0.39915 -0.39299 -0.38605 -0.37085 -0.36434 -0.35914 -0.35500 -0.34903 -0.33892 -0.33263 -0.32889 -0.32023 -0.31715 -0.31456 -0.30540 -0.30134 -0.29805 -0.29105 -0.28279 -0.28084 -0.27928 -0.26355 -0.26061 -0.21710 -0.21059 -0.20721 -0.20399 -0.02385 -0.02199 0.05408 0.05753 0.07602 0.08697 0.09986 0.10436 0.10696 0.11175 0.11614 0.12199 0.12538 0.12657 0.12926 0.13730 0.13975 0.14197 0.14763 0.14836 0.15718 0.15862 0.16322 0.17245 0.17478 0.17851 0.18119 0.18472 0.19052 0.19418 0.19887 0.20082 0.20505 0.21256 0.22071 0.22697 0.22987 0.23177 0.23941 0.24616 0.25270 0.25651 0.26395 0.26783 0.27723 0.27997 0.28358 0.29234 0.29899 0.30513 0.31273 0.31978 0.33080 0.33887 0.33925 0.35572 0.36158 0.36404 0.37138 0.37279 0.37934 0.38134 0.39999 0.40627 0.40864 0.41127 0.41358 0.42140 0.43084 0.43195 0.44236 0.44889 0.46204 0.46410 0.47937 0.48861 0.49048 0.50473 0.51151 0.51851 0.52452 0.54920 0.56043 0.57504 0.59105 0.60443 0.61952 0.62884 0.64412 0.64700 0.67406 0.68823 0.70842 0.74928 0.77431 0.81799 0.85020 0.86695 0.87951 0.89823 0.90773 0.92253 0.93391 0.93876 0.95754 0.97039 0.97571 0.98305 1.00672 1.01334 1.02633 1.03274 1.04489 1.06052 1.06485 1.08179 1.09473 1.10083 1.10467 1.11724 1.12412 1.13374 1.15679 1.17639 1.18733 1.19646 1.20201 1.20666 1.21235 1.24835 1.25615 1.27736 1.30162 1.31861 1.32683 1.37532 1.40350 1.43151 1.49894 1.52566 1.76705 1.84153 22.34174 22.46035 22.50958 22.56554 22.57109 22.57344 22.59398 22.62213 22.64466 22.65883 22.66534 22.67935 22.69311 22.69592 22.71168 22.79704 41.55018 41.57937 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.235582 -0.253346 0.347286 -0.419474 -0.408435 -0.390705 0.043260 -0.747696 -0.312797 -0.389464 0.528465 -0.716633 -0.691918 -0.450639 -0.383537 -0.229458 -0.245710 -0.248505 0.196620 0.188834 0.186502 0.237139 0.231974 0.186171 0.185808 0.199407 0.277190 0.209197 0.221851 0.209703 0.216255 0.229173 0.202163 0.240177 0.208893 0.210849 0.219287 0.226537 0.257558 0.220561 0.219757 0.223282 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 O O C C C C C C C C C C C C C C C C -0.235582 -0.253346 0.347286 -0.034020 0.015206 0.027441 0.229068 -0.061902 -0.090946 0.036493 0.528465 -0.045121 -0.052889 -0.224102 -0.125980 -0.008897 -0.025953 -0.025223 0.00000 1.09374981e+00 3.48051646e-01 -3.17248089e-02 1.92127330e+02 1.78306224e+01 1.68080948e+02 5.96513691e+00 -3.80965607e+00 1.56824124e+02 -11.3039 0.0005 0.0006 0.0008 3.1437 9.2344 26.2849 31.8474 51.4247 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0980 31.6715 51.3887 63.0925 80.9166 94.5217 132.1295 171.7900 182.7206 205.8715 208.6807 219.8456 224.5562 233.2777 254.5255 281.4904 308.3216 316.8328 326.7073 405.3194 406.6828 407.0102 419.6369 480.4146 502.5991 542.5233 555.2866 615.6403 641.7084 680.7489 704.3739 737.0143 738.8830 769.2051 777.2425 850.6292 852.4421 861.7694 878.9183 901.1684 920.2066 928.7861 930.3418 950.5704 958.1779 961.9897 972.7301 989.2190 990.4774 996.5720 1005.7694 1029.5535 1037.8387 1054.1357 1066.3500 1075.3067 1098.0556 1107.1928 1118.7349 1170.1184 1171.7326 1180.6270 1190.7852 1194.3042 1218.2291 1229.7417 1250.0045 1282.7330 1289.9510 1302.7127 1304.6354 1319.6414 1326.3163 1342.0270 1347.4319 1355.9519 1357.5783 1363.3366 1385.2990 1386.7737 1392.3378 1393.2596 1442.5213 1449.9450 1453.9913 1464.5018 1470.9332 1471.0258 1476.6838 1477.5369 1479.2200 1485.5374 1486.4203 1488.5510 1592.8925 1613.8010 2856.1969 2912.4554 2921.9984 2941.9139 2972.3846 2978.9152 2980.2667 2983.6146 2992.1651 3002.6083 3035.4237 3065.2995 3070.6654 3071.6520 3073.4218 3075.6922 3082.2999 3094.5926 3101.6315 3114.1468 3121.8437 3136.0845 3153.5972 3167.2620 4.1107 3.7391 3.5411 1.7500 2.8967 3.7221 2.7794 3.3643 2.7669 1.3890 1.4943 1.9700 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