Gaussian 09 GINC-KIMIK2076 CBGUSER 000190767 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:18,19,20,14,9,16,11,10,12,13,6,7,15,17,8,5,3,4,2,1/CRV:4.3,6.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:40OOO1O1CCCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s2s5;s7;s7;s6;s9s12;s3s8;s13s15;s1s4s11;s12;s13;s2;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17858.inp" -scrdir="/scratch/" chk=000190767.chk nprocshared=4 mem=3GB #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 000190767 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 16 16 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 15.9949146 15.9949146 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 0 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 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 16 18 18 18 19 19 19 20 20 20 8 17 10 20 15 17 6 7 8 10 9 13 21 11 12 22 15 23 14 24 25 26 27 17 28 29 14 18 16 19 30 16 31 32 33 34 35 36 37 38 39 40 1.4488 1.3908 1.4491 1.4399 1.2053 1.2043 1.5509 1.5601 1.5471 1.5536 1.5412 1.5155 1.126 1.5454 1.5152 1.1292 1.5436 1.115 1.4941 1.1107 1.1094 1.1034 1.1042 1.5028 1.1139 1.1117 1.3393 1.4984 1.3443 1.4906 1.0885 1.4745 1.0923 1.0985 1.0988 1.0988 1.0995 1.0996 1.1025 1.097 1.0939 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 10 6 6 6 7 7 8 5 5 5 9 9 13 5 5 5 11 11 12 1 1 1 5 5 15 6 6 6 14 14 24 2 2 2 5 5 26 7 7 7 17 17 28 7 7 14 6 6 16 9 9 12 3 3 8 13 13 15 1 1 4 12 12 12 32 32 33 13 13 13 35 35 36 2 2 2 38 38 39 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 20 7 8 10 8 10 10 9 13 21 13 21 21 11 12 22 12 22 22 5 15 23 15 23 23 14 24 25 24 25 25 5 26 27 26 27 27 17 28 29 28 29 29 14 18 18 16 19 19 12 30 30 8 16 16 15 31 31 4 11 11 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.1989 113.1579 112.6967 108.9445 108.6837 109.3977 108.4122 108.6258 111.8516 111.484 106.4504 108.9732 108.4428 109.554 111.4754 115.1359 106.3215 108.71 108.4488 106.4225 109.3984 105.3515 108.0308 114.0461 111.1851 108.5183 110.8877 110.813 109.5904 109.7653 110.1533 105.4975 104.6621 108.729 110.0032 112.3893 111.9634 108.9765 114.8393 110.2645 109.5647 107.7449 108.9662 104.9856 123.5419 115.3266 121.1243 122.228 115.7029 122.0688 122.975 115.1928 121.829 121.7966 123.4368 114.7165 124.1684 122.122 113.7047 115.6876 117.021 127.2745 112.0297 111.4203 112.2776 107.4071 106.5836 106.7921 112.2962 112.9651 110.6202 107.0283 106.7843 106.7852 102.5696 110.6395 110.6483 110.7969 110.7638 111.1301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 17 17 17 8 8 20 20 20 10 10 10 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 13 13 13 21 21 21 5 5 9 9 21 21 5 5 5 12 12 12 22 22 22 5 5 11 11 22 22 1 1 5 5 23 23 6 6 24 24 25 25 7 7 28 28 29 29 7 7 18 18 7 7 7 14 14 14 6 6 19 19 6 6 6 16 16 16 3 3 8 8 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 8 8 8 17 17 10 10 10 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 16 16 16 16 5 15 23 4 11 5 26 27 38 39 40 9 13 21 9 13 21 9 13 21 11 12 22 11 12 22 11 12 22 1 15 23 1 15 23 1 15 23 2 26 27 2 26 27 2 26 27 14 24 25 14 24 25 14 24 25 16 19 16 19 16 19 17 28 29 17 28 29 17 28 29 14 18 14 18 14 18 3 16 3 16 3 16 12 30 12 30 12 30 1 4 1 4 1 4 9 30 9 30 32 33 34 32 33 34 15 31 15 31 35 36 37 35 36 37 13 31 13 31 49.2373 172.238 -71.93 -175.939 5.4429 172.0517 -67.6542 51.6095 179.9583 61.748 -61.8659 -50.6192 -172.9146 67.6624 70.9937 -51.3018 -170.7248 -170.8074 66.8971 -52.5259 146.909 22.4819 -95.086 25.5535 -98.8737 143.5585 -92.7466 142.8263 25.2584 171.6841 54.0088 -69.0794 -64.7181 177.6066 54.5184 53.4487 -64.2266 172.6852 62.9945 -54.8285 -177.8768 -59.8162 -177.6392 59.3125 -178.6052 63.5718 -59.4765 52.6012 -69.5588 174.4205 176.3211 54.1611 -61.8596 -64.4867 173.3532 57.3325 27.1283 -152.7183 -96.8095 83.3439 144.6931 -35.1536 25.6468 -96.2852 148.644 153.6107 31.6787 -83.3922 -91.0711 146.9969 31.9261 3.6954 -175.3379 -122.1689 58.7979 121.2064 -57.8269 32.596 -149.8938 152.5728 -29.917 -82.9009 94.6093 -27.5408 151.8222 95.228 -85.409 -149.0301 30.3329 -45.1228 136.4423 78.1658 -100.2691 -168.4401 13.1249 -1.01 179.6685 177.9693 -1.3523 40.19 -80.1682 160.0905 -138.8687 100.7731 -18.9683 -1.6551 179.1965 178.1818 -0.9666 -46.2342 -167.3998 72.9593 133.919 12.7533 -106.8875 -179.8446 -0.6322 2.6913 -178.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11973 LenP2D= 39328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.31D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00300 0.00332 0.00474 0.00696 0.00731 0.01033 0.01069 0.01136 0.01165 0.01267 0.01290 0.01380 0.01745 0.02004 0.02411 0.02803 0.02945 0.03517 0.03965 0.04117 0.04233 0.04686 0.04817 0.05060 0.05111 0.05382 0.05581 0.05658 0.05813 0.06124 0.06332 0.06669 0.07011 0.07089 0.07216 0.07423 0.07682 0.08429 0.09065 0.09269 0.09623 0.09861 0.10014 0.10503 0.11446 0.11795 0.12524 0.13550 0.15613 0.15948 0.15991 0.15995 0.15999 0.16001 0.16002 0.16020 0.16049 0.16103 0.16223 0.16376 0.18620 0.19387 0.21025 0.21852 0.21917 0.23694 0.23784 0.24634 0.24743 0.24976 0.25023 0.25139 0.25716 0.26377 0.27021 0.27534 0.28284 0.30046 0.30328 0.30706 0.30895 0.31116 0.31992 0.32108 0.32202 0.32338 0.32509 0.32653 0.32740 0.32984 0.33160 0.33286 0.33401 0.33463 0.33674 0.33724 0.33762 0.33870 0.33906 0.33974 0.34324 0.34363 0.34571 0.34893 0.35106 0.36539 0.38606 0.41028 0.46033 0.53049 0.54602 0.84442 1.05105 RFO step: Lambda=-8.28610692D-08. 1 2 3 0.00135124 0.00000323 0.00000000 0.00000312 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.80852 2.66554 2.77121 2.76446 2.38675 2.35206 2.95065 2.98010 2.93572 2.94078 2.94815 2.87835 2.09063 2.97635 2.88946 2.09412 2.92469 2.10028 2.85873 2.09794 2.09125 2.09704 2.09734 2.87836 2.09625 2.07947 2.56903 2.86898 2.59278 2.85361 2.07592 2.78533 2.07254 2.09377 2.09228 2.08519 2.09237 2.08331 2.09382 2.08100 2.09781 2.09808 2.01443 1.95657 1.96610 1.90004 1.91013 1.90895 1.88338 1.89400 1.95849 1.96043 1.86094 1.91455 1.86501 1.90038 1.92831 2.02951 1.86017 1.89143 1.87699 1.87099 1.91904 1.87155 1.89175 1.99975 1.91122 1.86711 1.93169 1.92858 1.90365 1.94265 1.91222 1.84267 1.87420 1.91880 1.91707 1.94430 1.92853 1.88125 1.99895 1.89226 1.93973 1.87469 1.87803 1.87549 2.13562 2.02306 2.12445 2.11883 2.03733 2.12686 2.14924 2.05046 2.08308 2.12004 2.13587 2.02668 2.15457 2.11707 2.01143 2.08045 2.00758 2.19494 1.93438 1.95754 1.94293 1.86162 1.88542 1.87824 1.94316 1.95964 1.91914 1.89130 1.85351 1.89333 1.85625 1.94427 1.94251 1.91150 1.91171 1.89715 0.88604 3.07050 -1.20260 -3.05470 0.10832 3.02278 -1.14242 0.92489 -3.13410 1.06731 -1.05306 -0.84961 -3.01627 1.18663 1.27091 -0.89575 -2.97604 -2.94476 1.17177 -0.90852 2.48107 0.31624 -1.76795 0.36562 -1.79921 2.39978 -1.69160 2.42675 0.34256 3.00857 0.89957 -1.19787 -1.11961 3.05458 0.95713 0.93095 -1.17805 3.00769 0.95823 -1.14368 3.04883 -1.18687 2.99441 0.90373 3.02950 0.92759 -1.16309 0.92592 -1.23410 3.03091 3.11788 0.95785 -1.06032 -1.10787 3.01529 0.99712 0.50687 -2.65379 -1.68396 1.43856 2.56393 -0.59673 0.57294 -1.51993 2.70571 2.81518 0.72232 -1.33523 -1.45076 2.73957 0.68201 0.15201 -3.00121 -2.03170 1.09826 2.23034 -0.92288 0.56075 -2.61705 2.69573 -0.48206 -1.46569 1.63970 -0.47757 2.63328 1.67434 -1.49799 -2.57745 0.53340 -0.87354 2.29110 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0.00009 -0.00004 -0.00004 0.00024 0.00017 0.00010 -0.00004 -0.00021 -0.00029 -0.00002 0.00000 0.00002 0.00000 0.00016 -0.00016 0.00002 -0.00005 0.00002 -0.00004 -0.00002 0.00006 0.00004 -0.00005 0.00001 0.00003 0.00009 -0.00012 0.00009 -0.00014 -0.00001 0.00008 0.00001 -0.00002 0.00000 -0.00010 0.00011 -0.00025 0.00005 0.00020 -0.00004 -0.00003 0.00002 0.00004 -0.00003 0.00003 0.00057 0.00046 0.00060 -0.00119 -0.00118 0.00073 0.00081 0.00077 0.00050 0.00049 0.00046 0.00004 -0.00005 -0.00010 0.00021 0.00011 0.00006 0.00007 -0.00003 -0.00008 -0.00015 -0.00027 -0.00023 -0.00034 -0.00046 -0.00042 -0.00013 -0.00025 -0.00021 0.00022 0.00009 0.00015 0.00029 0.00016 0.00022 0.00020 0.00007 0.00013 -0.00031 -0.00033 -0.00031 -0.00027 -0.00028 -0.00026 -0.00025 -0.00026 -0.00024 0.00000 -0.00012 -0.00010 0.00004 -0.00008 -0.00005 0.00008 -0.00004 -0.00001 -0.00021 -0.00044 -0.00031 -0.00054 -0.00022 -0.00045 -0.00015 -0.00037 -0.00017 -0.00006 -0.00029 -0.00009 -0.00003 -0.00026 -0.00006 0.00050 0.00050 0.00037 0.00036 0.00039 0.00039 -0.00033 -0.00020 -0.00037 -0.00024 -0.00042 -0.00029 0.00028 -0.00008 0.00042 0.00005 0.00050 0.00014 0.00096 0.00097 0.00130 0.00131 0.00083 0.00084 -0.00051 -0.00014 -0.00051 -0.00014 -0.00131 -0.00137 -0.00125 -0.00131 -0.00138 -0.00125 -0.00002 0.00013 0.00021 0.00037 -0.00533 -0.00493 -0.00520 -0.00556 -0.00516 -0.00542 0.00041 0.00026 0.00029 0.00014 2.80832 2.66544 2.77126 2.76444 2.38689 2.35202 2.95059 2.98017 2.93588 2.94067 2.94820 2.87826 2.09065 2.97616 2.88947 2.09419 2.92451 2.10030 2.85867 2.09792 2.09126 2.09703 2.09739 2.87839 2.09630 2.07950 2.56901 2.86901 2.59282 2.85363 2.07592 2.78524 2.07251 2.09370 2.09228 2.08516 2.09242 2.08329 2.09374 2.08099 2.09777 2.09804 2.01459 1.95661 1.96605 1.90017 1.91018 1.90904 1.88336 1.89379 1.95855 1.96040 1.86090 1.91460 1.86488 1.90045 1.92839 2.02951 1.86007 1.89147 1.87694 1.87102 1.91895 1.87179 1.89171 1.99958 1.91125 1.86714 1.93167 1.92866 1.90347 1.94271 1.91225 1.84270 1.87417 1.91878 1.91711 1.94439 1.92848 1.88121 1.99918 1.89243 1.93982 1.87465 1.87781 1.87519 2.13560 2.02306 2.12447 2.11882 2.03750 2.12670 2.14925 2.05042 2.08311 2.12001 2.13585 2.02674 2.15462 2.11702 2.01144 2.08047 2.00767 2.19482 1.93446 1.95740 1.94292 1.86170 1.88543 1.87822 1.94316 1.95954 1.91925 1.89105 1.85357 1.89353 1.85621 1.94424 1.94253 1.91154 1.91168 1.89718 0.88661 3.07097 -1.20200 -3.05589 0.10713 3.02350 -1.14161 0.92567 -3.13360 1.06781 -1.05261 -0.84957 -3.01632 1.18653 1.27112 -0.89564 -2.97597 -2.94470 1.17174 -0.90860 2.48092 0.31597 -1.76818 0.36528 -1.79967 2.39936 -1.69173 2.42650 0.34235 3.00879 0.89967 -1.19772 -1.11932 3.05474 0.95735 0.93115 -1.17798 3.00782 0.95792 -1.14401 3.04852 -1.18714 2.99413 0.90346 3.02925 0.92733 -1.16333 0.92592 -1.23423 3.03082 3.11792 0.95777 -1.06037 -1.10779 3.01525 0.99711 0.50667 -2.65422 -1.68427 1.43802 2.56370 -0.59719 0.57279 -1.52030 2.70553 2.81512 0.72203 -1.33532 -1.45079 2.73931 0.68195 0.15251 -3.00071 -2.03134 1.09863 2.23072 -0.92250 0.56042 -2.61725 2.69536 -0.48231 -1.46611 1.63941 -0.47729 2.63320 1.67477 -1.49793 -2.57695 0.53354 -0.87257 2.29207 1.23039 -1.88815 -3.03869 0.12595 -0.06670 3.10656 3.08719 -0.02274 0.97951 -1.09911 3.07854 -2.17363 2.03093 -0.07461 -0.05614 3.10243 3.10574 -0.01888 -0.92277 -3.04651 1.12669 2.19943 0.07570 -2.03429 -3.14097 -0.01542 0.03706 -3.12057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000012 0.009525 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.117118e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 16 18 18 18 19 19 19 20 20 20 8 17 10 20 15 17 6 7 8 10 9 13 21 11 12 22 15 23 14 24 25 26 27 17 28 29 14 18 16 19 30 16 31 32 33 34 35 36 37 38 39 40 1.4862 1.4105 1.4665 1.4629 1.263 1.2447 1.5614 1.577 1.5535 1.5562 1.5601 1.5232 1.1063 1.575 1.529 1.1082 1.5477 1.1114 1.5128 1.1102 1.1066 1.1097 1.1099 1.5232 1.1093 1.1004 1.3595 1.5182 1.372 1.5101 1.0985 1.4739 1.0967 1.108 1.1072 1.1034 1.1072 1.1024 1.108 1.1012 1.1101 1.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 6 6 6 7 7 8 5 5 5 9 9 13 5 5 5 11 11 12 1 1 1 5 5 15 6 6 6 14 14 24 2 2 2 5 5 26 7 7 7 17 17 28 7 7 14 6 6 16 9 9 12 3 3 8 13 13 15 1 1 4 12 12 12 32 32 33 13 13 13 35 35 36 2 2 2 38 38 39 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 20 7 8 10 8 10 10 9 13 21 13 21 21 11 12 22 12 22 22 5 15 23 15 23 23 14 24 25 24 25 25 5 26 27 26 27 27 17 28 29 28 29 29 14 18 18 16 19 19 12 30 30 8 16 16 15 31 31 4 11 11 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 115.4185 112.1033 112.6494 108.8645 109.4423 109.375 107.9095 108.5184 112.2129 112.3244 106.6239 109.6957 106.8573 108.8837 110.4841 116.2821 106.5801 108.3708 107.5435 107.1997 109.9526 107.232 108.3892 114.5772 109.5047 106.9778 110.6776 110.4992 109.0711 111.3057 109.5621 105.5774 107.3836 109.9391 109.8402 111.3999 110.4964 107.7876 114.5311 108.4188 111.1381 107.4118 107.6029 107.4575 122.3621 115.9127 121.7218 121.4 116.7305 121.8602 123.1421 117.4829 119.3519 121.4696 122.3762 116.1202 123.4479 121.2992 115.2465 119.2008 115.0257 125.7607 110.8316 112.1586 111.3217 106.6631 108.0268 107.6154 111.335 112.2791 109.9588 108.3634 106.1986 108.4799 106.3554 111.3983 111.2977 109.5209 109.5327 108.6987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 17 17 17 8 8 20 20 20 10 10 10 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 13 13 13 21 21 21 5 5 9 9 21 21 5 5 5 12 12 12 22 22 22 5 5 11 11 22 22 1 1 5 5 23 23 6 6 24 24 25 25 7 7 28 28 29 29 7 7 18 18 7 7 7 14 14 14 6 6 19 19 6 6 6 16 16 16 3 3 8 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 8 8 8 17 17 10 10 10 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 16 16 16 5 15 23 4 11 5 26 27 38 39 40 9 13 21 9 13 21 9 13 21 11 12 22 11 12 22 11 12 22 1 15 23 1 15 23 1 15 23 2 26 27 2 26 27 2 26 27 14 24 25 14 24 25 14 24 25 16 19 16 19 16 19 17 28 29 17 28 29 17 28 29 14 18 14 18 14 18 3 16 3 16 3 16 12 30 12 30 12 30 1 4 1 4 1 4 9 30 9 30 32 33 34 32 33 34 15 31 15 31 35 36 37 35 36 37 13 31 13 50.7661 175.9269 -68.9042 -175.0213 6.2061 173.1923 -65.456 52.9925 -179.571 61.1525 -60.3361 -48.6793 -172.8196 67.9887 72.8176 -51.3227 -170.5144 -168.7225 67.1372 -52.0545 142.155 18.1191 -101.2963 20.9486 -103.0873 137.4973 -96.9216 139.0425 19.6271 172.3784 51.5418 -68.6329 -64.149 175.0144 54.8397 53.3392 -67.4974 172.3279 54.9026 -65.5279 174.6849 -68.0026 171.5669 51.7797 173.5775 53.147 -66.6402 53.0516 -70.7089 173.6586 178.6411 54.8806 -60.7519 -63.4763 172.7633 57.1308 29.0417 -152.0508 -96.484 82.4235 146.9021 -34.1904 32.8268 -87.0853 155.0255 161.298 41.3858 -76.5033 -83.1223 156.9656 39.0764 8.7094 -171.9568 -116.408 62.9258 127.7888 -52.8774 32.1285 -149.9457 154.454 -27.6202 -83.9781 93.9477 -27.3627 150.8761 95.9329 -85.8283 -147.6771 30.5617 -50.0499 131.2705 70.4218 -108.2578 -174.1519 7.1684 -3.7921 178.0004 176.9123 -1.2951 56.1969 -62.8958 176.4586 -124.4647 116.4427 -4.203 -3.2151 177.7485 177.9337 -1.1027 -52.5653 -174.2693 64.8523 126.3368 4.6328 -116.2456 -179.988 -0.8983 2.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:18,19,20,14,9,16,11,10,12,13,6,7,15,17,8,5,3,4,2,1/CRV:4.3,6.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:40OOO1O1CCCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s2s5;s7;s7;s6;s9s12;s3s8;s13s15;s1s4s11;s12;s13;s2;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.147563 0.000000 2.674847 5.368885 0.000000 2.199251 4.934124 4.718290 0.000000 2.445725 2.377655 3.675016 3.926323 0.000000 3.794308 2.845403 4.186633 5.458918 1.550949 0.000000 2.966418 2.809421 4.913456 3.624179 1.560061 2.589678 0.000000 1.448804 3.748894 2.407484 3.492451 1.547124 2.521319 2.535865 0.000000 4.464342 4.172234 4.850187 6.064157 2.561264 1.541190 2.989845 3.118415 0.000000 2.830492 1.449139 3.979394 3.978080 1.553556 2.522441 2.525538 2.518421 3.904433 0.000000 2.468207 3.967246 4.918185 2.429146 2.566540 3.871010 1.545350 2.716388 4.111367 3.360067 0.000000 4.183708 3.818068 5.830785 4.874187 2.595743 2.855467 1.515230 3.466079 2.490848 3.812654 2.487223 0.000000 4.185920 3.623476 3.585929 6.158099 2.534515 1.515478 3.926980 2.890086 2.488112 3.050380 5.006217 4.323688 0.000000 4.739753 4.347656 5.802929 5.858615 2.934024 2.499909 2.516416 3.671261 1.494088 4.305712 3.563179 1.339319 3.818733 0.000000 2.380318 4.385205 1.205260 4.568407 2.592792 2.981444 3.944160 1.543617 3.724529 3.080727 4.241638 4.797084 2.491512 4.715323 0.000000 3.667979 4.261609 2.363315 5.803646 2.880438 2.505315 4.388263 2.541702 3.358882 3.272194 5.117881 5.019825 1.344274 4.650016 1.474493 0.000000 1.390840 4.193612 4.062208 1.204254 2.819249 4.320057 2.568591 2.410957 4.862388 3.188032 1.502804 3.809996 5.089251 4.705075 3.682755 4.838255 0.000000 5.211453 4.771736 7.159178 5.345687 3.948158 4.318980 2.546278 4.766549 3.872621 4.967192 2.992559 1.498385 5.807741 2.472562 6.192070 6.506784 4.488142 0.000000 5.658592 4.329628 4.844420 7.585524 3.845145 2.545207 5.108132 4.378706 3.250569 4.141362 6.346088 5.293518 1.490615 4.594408 3.866347 2.481287 6.525858 6.711290 0.000000 5.046224 1.439916 6.227576 5.505357 3.708702 4.218006 4.073758 4.916361 5.593269 2.411343 5.012772 5.146267 4.759521 5.756617 5.393181 5.273376 5.028656 5.921217 5.286154 0.000000 4.579717 2.358307 5.151853 5.993144 2.159231 1.125958 2.857577 3.471780 2.177387 2.646343 4.337474 3.030628 2.169488 2.776759 3.957278 3.346071 4.917385 4.321909 2.654245 3.658190 0.000000 3.636724 2.233812 5.654853 3.910198 2.167692 3.102619 1.129163 3.400904 3.744853 2.462846 2.183465 2.130343 4.434682 3.209386 4.686390 5.009637 3.079422 2.751911 5.454743 3.307049 2.975570 0.000000 2.083830 4.574910 2.883513 3.877407 2.209905 2.857228 2.749955 1.115019 2.860809 3.502663 2.749875 3.245881 3.341821 3.285671 2.172401 3.075889 2.767498 4.481691 4.771813 5.843045 3.889315 3.810971 0.000000 4.232582 4.908625 4.312421 5.980410 2.902039 2.196655 3.438261 2.868124 1.110671 4.339518 4.213470 3.053171 2.699499 2.142015 3.328765 3.160972 4.789051 4.395985 3.626746 6.322499 3.110487 4.383727 2.318989 0.000000 5.507414 4.771673 5.583386 7.157969 3.515911 2.180036 3.990017 4.117788 1.109386 4.687786 5.192941 3.337830 2.742562 2.145967 4.472064 3.786481 5.958573 4.576453 2.971925 6.130029 2.485587 4.608176 3.879728 1.767140 0.000000 3.233511 2.084308 3.592989 4.666806 2.221913 2.752607 3.511922 2.819523 4.244023 1.103402 4.315228 4.691021 2.690361 4.957303 2.782121 2.713706 3.936103 5.950842 3.654799 2.721803 2.933775 3.539706 3.872943 4.588357 4.888677 0.000000 2.491100 2.100984 4.114926 3.142001 2.217236 3.504695 2.782208 2.779941 4.756595 1.104245 3.128188 4.255075 4.034779 4.979408 3.461029 4.013257 2.617199 5.219576 5.198247 2.617308 3.688855 2.630363 3.778835 5.080332 5.638109 1.797016 0.000000 2.871085 4.885311 5.061585 3.003271 3.129409 4.198188 2.195750 2.949013 4.049808 4.224049 1.113911 2.538119 5.301114 3.409532 4.448879 5.367065 2.125937 2.940821 6.649667 6.033141 4.810264 3.058403 2.540991 3.939915 5.121300 5.089478 4.106012 0.000000 3.379826 4.349028 5.949243 2.605265 3.463581 4.738201 2.185118 3.797364 4.971329 4.005942 1.111748 2.930668 5.965079 4.187869 5.303299 6.154548 2.140192 2.899071 7.240293 5.209318 5.017603 2.348518 3.854753 5.184604 6.006202 5.042828 3.626320 1.765564 0.000000 5.755949 5.305816 6.733006 6.799151 4.020323 3.439274 3.514569 4.686785 2.191289 5.372446 4.441940 2.125182 4.643520 1.088525 5.670819 5.525453 5.670258 2.711740 5.215000 6.684026 3.602060 4.121660 4.171326 2.709414 2.399590 6.004243 6.054090 4.134564 4.951341 0.000000 4.488868 5.125307 2.577757 6.633874 3.952809 3.513043 5.474128 3.509734 4.289904 4.159157 6.155202 6.098440 2.135785 5.656718 2.159193 1.092264 5.751148 7.589304 2.737501 5.985738 4.254026 6.064970 4.002370 4.015379 4.548663 3.405161 4.845048 6.384385 7.196220 6.472438 0.000000 5.440252 4.496568 7.578933 5.271722 4.191523 4.720328 2.707081 5.175914 4.583969 4.896343 3.139069 2.164829 6.225708 3.299094 6.616606 6.942318 4.564445 1.098457 7.104013 5.449394 4.540257 2.462353 5.095704 5.214353 5.284937 5.945337 5.032882 3.405217 2.736351 3.637641 8.030612 0.000000 5.186755 5.526032 7.253939 5.091181 4.418262 4.976344 2.989210 4.924751 4.439283 5.505512 2.869453 2.157599 6.399543 3.085081 6.410367 6.927284 4.339492 1.098843 7.431498 6.661661 5.165818 3.373004 4.488952 4.724471 5.228659 6.498808 5.605514 2.515493 2.671905 3.269164 8.002553 1.770946 0.000000 6.194490 5.456848 7.957630 6.438001 4.734206 4.796350 3.478183 5.600660 4.116453 5.791835 4.064378 2.168121 6.267987 2.634579 6.942478 7.096907 5.554655 1.098779 6.991050 6.608001 4.691603 3.640780 5.237313 4.703250 4.589510 6.719601 6.162368 3.909996 3.988569 2.432916 8.153292 1.761502 1.764199 0.000000 6.245694 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2.383412 3.452992 8.122560 1.776794 0.000000 6.266549 5.677731 8.050534 6.443585 4.806449 4.875405 3.530687 5.664193 4.148443 5.864401 4.079618 2.177327 6.350249 2.638561 6.994758 7.179131 5.595169 1.103437 7.099868 6.871638 4.781682 3.756333 5.264465 4.711176 4.627479 6.839364 6.121116 3.973168 3.953100 2.371943 8.233366 1.789376 1.784065 0.000000 6.343523 4.821643 5.640299 8.291589 4.329851 2.821040 5.383056 4.928738 3.025584 4.898487 6.662514 5.250509 2.173215 4.323651 4.578257 3.286393 7.114103 6.604014 1.107233 5.909977 2.829253 5.833793 5.085295 3.460723 2.385630 4.721342 5.993103 6.698518 7.555902 4.766499 3.583118 6.962005 7.423086 6.754225 0.000000 6.260579 5.109160 4.940402 8.374557 4.711407 3.532908 6.092903 4.988503 4.194706 4.931299 7.210827 6.354821 2.181270 5.620608 4.131240 2.657679 7.290108 7.810112 1.102439 5.953462 3.740968 6.523201 5.367224 4.358697 3.878150 4.360991 5.976974 7.320226 8.189021 6.250281 2.434713 8.131045 8.523009 8.136898 1.791774 0.000000 6.095834 3.772471 5.545805 7.925660 4.083140 2.890231 5.282682 4.896855 3.857650 4.057664 6.630095 5.543651 2.156433 4.998606 4.501083 3.215767 6.870735 6.879196 1.108002 4.555703 2.572733 5.455761 5.416607 4.448334 3.588698 3.712189 5.151956 6.943396 7.470328 5.662091 3.488970 6.995000 7.708998 7.233752 1.771472 1.793712 0.000000 6.105445 2.063976 7.263541 6.617314 4.497092 4.737267 4.786310 5.824176 6.038415 3.352372 5.954360 5.583052 5.287981 6.129812 6.307395 6.015500 6.101058 6.228509 5.559301 1.101218 3.975166 3.978530 6.674058 6.892154 6.404454 3.709661 3.638281 6.882484 6.199733 6.939980 6.702344 5.623207 6.922544 6.945630 6.117016 6.333209 4.744196 0.000000 5.335190 2.134807 6.055473 6.154618 4.171311 4.541231 4.946328 5.151305 6.054953 2.722904 5.927746 6.036845 4.657329 6.491056 5.285243 5.034087 5.669335 6.971808 5.050589 1.110112 4.103360 4.393961 6.162298 6.696388 6.499808 2.560696 3.005137 6.819961 6.387252 7.447055 5.556901 6.577584 7.545899 7.786914 5.876120 5.598254 4.342918 1.806104 0.000000 4.997404 2.133675 6.507192 5.157044 4.088965 4.895034 4.306313 5.137327 6.245930 2.715027 5.066554 5.482693 5.480519 6.283181 5.737874 5.860068 4.879365 6.108274 6.168389 1.110258 4.480449 3.483602 6.073976 6.906908 6.878523 3.150508 2.442497 6.101576 5.251146 7.227697 6.595106 5.554727 6.541541 7.026764 6.856779 6.884023 5.580914 1.806354 1.804241 0.000000 0.3810363 0.3345232 0.2819672 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11936 LenP2D= 39071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.60D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -920.947538677593 -921.076964714755 -0.129426037162 -921.169482447632 -0.092517732877 -920.563108804219 0.606373643413 -921.302051191433 -0.738942387214 -921.350642798372 -0.048591606939 -921.352920411239 -0.002277612867 -921.352969250139 -0.000048838900 -921.352989171121 -0.000019920983 -921.352996011181 -0.000006840060 -921.353038002495 -0.000041991314 -921.353039653194 -0.000001650699 -921.353039124794 0.000000528400 -921.353039771853 -0.000000647059 -921.353039790585 -0.000000018732 -921.353039791605 -0.000000001020 -921.353039791796 -0.000000000191 -921.353039791783 0.000000000013 -921.353039792 18 9.179634528421e+02 -5.569246315020e+03 2.020354328228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.17950884e-01 2.96467237e+00 5.01364594e-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 8 8 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 0.004328251 -0.006452149 -0.002770868 -0.000397296 0.007533460 -0.005716619 0.011259864 -0.079960098 -0.021700650 -0.050150549 -0.042423840 0.024891694 0.003225727 -0.004787543 -0.002687287 0.000061183 0.002378173 0.009842811 0.004588696 0.008485198 0.012936097 0.004231999 0.006192572 -0.004092660 0.007616584 0.001282503 -0.006033033 -0.001737616 0.004176280 -0.002831986 -0.016967067 0.006034640 -0.003373436 -0.008279120 0.000531640 0.009532934 -0.003969808 0.019295923 0.007994317 0.012891571 0.006230358 -0.008230200 -0.008529744 0.078061816 0.016304689 0.004765599 -0.023982016 -0.007332637 0.024910868 0.023225129 -0.014331632 -0.008046988 0.006213185 -0.001567280 0.012435201 0.003125882 0.000674071 -0.001059747 0.013172974 -0.000840496 0.000696800 -0.005877963 -0.009687463 0.002572490 -0.004140856 -0.011154971 0.003021615 0.002266487 0.001950390 0.002522262 -0.000584073 0.000494497 -0.001268718 -0.001136762 0.000269664 0.002024568 -0.004246886 -0.002240468 -0.001669205 -0.002910109 -0.000175161 0.003805405 -0.001358999 0.001660576 0.004622648 -0.005014067 -0.002519258 -0.005647043 0.005701589 -0.002141841 0.004336402 0.000501877 -0.000381164 -0.001981498 -0.001727171 0.005090982 -0.005680476 -0.002931297 -0.001855871 0.001695263 0.002672574 -0.002629681 -0.001958752 0.004287840 -0.000943090 0.001755963 -0.002738333 -0.001104127 -0.001556506 0.001915071 0.003696319 0.000109126 -0.000892566 0.009267211 0.006985544 -0.005376202 0.006238771 -0.005563495 -0.006744243 0.005496854 0.079960098 0.014071884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -921.371193191336 -921.371201667933 -0.000008476597 -921.371201629125 0.000000038808 -921.371201689485 -0.000000060359 -921.371201700768 -0.000000011283 -921.371201703066 -0.000000002299 -921.371201703229 -0.000000000162 -921.371201703236 -0.000000000007 -921.371201703 8 9.169049852311e+02 -5.522291088227e+03 1.997468486677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804912 -18.777541 -18.757733 -18.755598 -10.029656 -9.992383 -9.978414 -9.954045 -9.949555 -9.947382 -9.944534 -9.931020 -9.928631 -9.927032 -9.922128 -9.919890 -9.916354 -9.913528 -9.908324 -9.901500 -1.006150 -0.952505 -0.946350 -0.933862 -0.808019 -0.765440 -0.733047 -0.715721 -0.694881 -0.674666 -0.651838 -0.633731 -0.622012 -0.597686 -0.573457 -0.554397 -0.537136 -0.505937 -0.487719 -0.474097 -0.463582 -0.452438 -0.434914 -0.432364 -0.423665 -0.420517 -0.410157 -0.404131 -0.400018 -0.392990 -0.391133 -0.380821 -0.378178 -0.371686 -0.365217 -0.361708 -0.358221 -0.351353 -0.345550 -0.340998 -0.335216 -0.333458 -0.327309 -0.316055 -0.297722 -0.294874 -0.289364 -0.272120 -0.251570 -0.242140 -0.228298 -0.219029 -0.215485 -0.201948 -0.101310 -0.049752 -0.026968 -0.002184 0.030805 0.045033 0.062318 0.072946 0.080681 0.087142 0.091919 0.094927 0.100318 0.108451 0.116226 0.119062 0.121680 0.124485 0.128006 0.131447 0.135026 0.145358 0.147213 0.149626 0.157551 0.158578 0.164151 0.165853 0.169238 0.174246 0.176848 0.189925 0.193681 0.197973 0.202861 0.212251 0.219993 0.224753 0.236272 0.238662 0.240904 0.246626 0.251651 0.255990 0.260291 0.267956 0.273594 0.280155 0.290116 0.292890 0.309956 0.314330 0.317539 0.321349 0.331134 0.338544 0.343218 0.349220 0.354889 0.363286 0.370909 0.389401 0.400163 0.402092 0.410913 0.419119 0.421201 0.433603 0.443098 0.451485 0.459858 0.463938 0.466709 0.482578 0.486098 0.500238 0.502765 0.511677 0.518847 0.534910 0.546493 0.557849 0.563613 0.574922 0.582855 0.591420 0.604663 0.640734 0.656440 0.663420 0.681189 0.694721 0.716429 0.751471 0.759465 0.763151 0.777698 0.807845 0.828088 0.845994 0.850353 0.857427 0.873681 0.884769 0.892037 0.894586 0.922636 0.926279 0.939536 0.950216 0.959467 0.968310 0.987117 0.992022 1.004458 1.024318 1.035971 1.053206 1.063805 1.070425 1.076709 1.090575 1.092799 1.099714 1.121440 1.124715 1.142204 1.156352 1.183006 1.195425 1.214981 1.230789 1.243842 1.274362 1.293227 1.322021 1.330622 1.338216 1.414115 1.420896 1.484030 1.584820 1.685638 1.701205 1.734411 1.827924 22.340564 22.453503 22.470869 22.507413 22.530672 22.561350 22.590078 22.609673 22.617073 22.640863 22.659562 22.672320 22.695955 22.718195 22.737730 22.746652 41.513789 41.534840 41.554095 41.562920 29.114827 29.118316 29.116850 29.116831 15.956489 15.955136 15.956498 15.957377 15.955521 15.958600 15.957247 15.956884 15.956073 15.954929 15.956058 15.956611 15.952783 15.955259 15.955360 15.955760 2.467924 2.606848 2.485061 2.769551 1.427720 1.464540 1.550964 1.496982 1.603724 1.516426 1.589524 1.543341 1.488429 1.575753 1.465864 1.646530 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2.130641 2.105922 2.366124 2.855469 2.287301 2.699589 2.164308 2.332160 2.145347 2.385208 2.191170 2.074777 2.139119 2.314724 2.232027 2.020662 2.322103 2.376096 2.268840 2.375616 2.439591 2.374145 2.383461 2.538569 2.451015 2.568169 2.791188 2.589601 2.690059 2.719039 2.950644 2.999776 2.823142 2.829435 2.866662 2.969242 2.745393 2.759976 3.000747 2.904069 2.877930 2.905627 2.720705 2.813159 2.632990 2.742396 2.667263 2.748552 2.952242 2.651649 2.650387 2.989760 3.072262 2.799985 2.677450 2.970769 2.735840 2.705198 2.815647 2.754300 2.788179 2.773836 2.890474 3.021177 3.139246 3.228306 3.107657 3.358637 3.371192 5.011323 5.195531 5.106591 5.240300 57.412712 57.406930 57.407244 57.388033 57.405959 57.399326 57.402346 57.394596 57.386611 57.390997 57.402419 57.410456 57.400333 57.399486 57.398083 57.387290 105.846955 105.845126 105.842562 105.840846 9.169049852311D+02 PT6809S 2017-10-18T02:18:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85917 0.95598 0.90708 1.00654 1.15494 1.24197 0.17813 0.34441 0.41744 1.13237 0.85941 0.94115 0.91664 1.35885 1.10048 0.95413 0.48295 0.36972 0.17927 1.13257 0.85909 0.98111 0.86768 1.34799 1.05494 0.95203 0.42519 0.22358 0.33268 1.13255 0.85912 0.98029 0.84998 1.17390 1.18896 1.00868 0.33955 0.32218 0.34540 1.17435 0.81379 0.71695 0.59000 0.86562 0.85699 0.85496 0.05048 -0.00712 -0.13137 1.17427 0.81393 0.71437 0.70048 0.84909 0.89193 0.89857 0.01305 0.12847 0.13111 1.17431 0.81390 0.71591 0.67418 0.84447 0.85468 0.92382 0.05103 0.02651 0.16895 1.17442 0.81382 0.73457 0.64358 0.83289 0.79965 0.92516 0.06815 0.07727 0.12856 1.17427 0.81412 0.72236 0.66563 0.89097 0.90567 0.87493 0.15225 0.18593 0.13144 1.17440 0.81400 0.73656 0.68904 0.96840 0.79630 0.82117 0.27050 0.08013 0.04572 1.17424 0.81408 0.72584 0.66877 0.92370 0.84422 0.91758 0.20162 0.10694 0.20194 1.17444 0.81400 0.75350 0.38299 0.89732 0.84690 0.81293 -0.10667 -0.07880 0.03786 1.17453 0.81381 0.76474 0.40454 0.90423 0.91425 0.70343 -0.22385 -0.11834 0.15003 1.17440 0.81405 0.74429 0.56287 0.88085 0.87764 0.83827 0.11797 0.19086 0.20712 1.17459 0.81379 0.78931 0.35613 0.91797 0.85565 0.70194 0.09667 0.04679 0.17022 1.17437 0.81395 0.74582 0.59351 0.92024 0.90848 0.79942 0.23134 0.09794 0.25290 1.17463 0.81388 0.80094 0.25734 0.79095 0.90168 0.74106 0.07646 0.13329 0.14459 1.17419 0.81429 0.72233 0.74590 0.88901 0.91600 0.92633 0.18026 0.22182 0.24829 1.17418 0.81428 0.72369 0.74981 0.89676 0.91796 0.92328 0.17924 0.23034 0.22908 1.17437 0.81431 0.74844 0.66444 0.95778 0.95439 0.71725 0.19682 0.20620 0.06477 0.50875 0.20260 0.51175 0.22077 0.51174 0.22618 0.51146 0.24791 0.51371 0.26993 0.51501 0.25148 0.51545 0.24741 0.50597 0.24744 0.51055 0.22481 0.51545 0.26276 0.51033 0.22737 0.50757 0.26443 0.51015 0.25336 0.51057 0.25960 0.50687 0.26051 0.50988 0.24919 0.50393 0.24898 0.51379 0.25353 0.51241 0.27763 0.51196 0.27595 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 O O 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 -0.198114 -0.294976 -0.176861 -0.200603 0.215341 -0.315266 -0.247750 -0.198056 -0.517571 -0.396216 -0.578933 0.465521 0.512625 -0.408320 0.076951 -0.537964 0.165176 -0.838421 -0.838625 -0.498774 0.288648 0.267480 0.262083 0.240629 0.216362 0.233502 0.237136 0.246594 0.264634 0.221784 0.262292 0.228003 0.236484 0.229828 0.232618 0.240924 0.247090 0.232684 0.209968 0.212090 0.00000 7.77871040e-01 3.08562470e+00 4.69355382e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9772 7.8429 1.1930 8.1758 -115.4476 -142.5733 -108.4573 -4.0728 5.2306 -6.7177 6.7118 -20.4139 13.7021 -4.0728 5.2306 -6.7177 39.8693 70.1140 34.8372 12.8553 45.3476 -7.6690 -5.2343 -5.0347 1.7907 -15.1214 -2681.9410 -2363.7855 -1313.3572 -82.1412 16.8464 -18.6965 -62.8092 6.0742 31.3123 -919.9189 -716.5725 -610.9364 10.7032 42.5684 20.6269 0 -921.3712017 9.777E-9 2.668E-5 4.9900284,-15.1772132,10.1871848,-3.0280073,3.888825,-4.994452 C01 [X(C16H20O4)] 0.777871 3.0856247 0.4693554 @ -0.000075008 0.000039268 0.000021191 0.000009316 -0.000011515 -0.000005362 -0.000009546 -0.000076102 -0.000017408 0.000050858 0.000070999 -0.000036365 0.000031464 0.000045570 0.000038236 0.000004691 -0.000023784 0.000015627 -0.000016999 0.000016091 -0.000007378 0.000052925 -0.000077552 -0.000052277 -0.000032560 0.000005542 -0.000005652 0.000001067 0.000006549 -0.000012729 0.000048248 -0.000015035 -0.000000686 0.000006597 0.000004379 -0.000005570 -0.000011678 0.000018843 0.000012486 -0.000024719 -0.000030419 -0.000004477 -0.000012098 0.000135941 0.000013359 -0.000013698 -0.000028919 -0.000012991 -0.000009321 -0.000071519 0.000055337 0.000017869 0.000001899 0.000041469 -0.000018517 -0.000018211 -0.000003928 0.000019610 -0.000019779 0.000016705 -0.000001159 0.000008801 -0.000002917 0.000000984 -0.000000637 0.000017952 -0.000012762 -0.000021934 0.000006969 0.000002950 0.000003563 -0.000001079 0.000010405 -0.000003329 -0.000001794 -0.000005423 -0.000002443 0.000007430 -0.000001982 -0.000008341 -0.000000152 -0.000031703 0.000018483 0.000004431 -0.000021506 0.000000204 -0.000002933 0.000014309 -0.000003460 -0.000006698 -0.000008566 -0.000005026 -0.000002206 0.000001388 0.000001512 -0.000013990 0.000004896 0.000008544 -0.000012187 -0.000003107 0.000005445 0.000013972 0.000020961 -0.000013303 -0.000020475 0.000004353 -0.000001713 -0.000002923 -0.000005491 0.000001373 -0.000014608 0.000003715 0.000005474 -0.000003844 -0.000006064 0.000015368 -0.000010475 0.000015298 0.000019173 -0.000004062 256.16879999999986 AuxInfo=1/0/N:18,19,20,14,9,16,11,10,12,13,6,7,15,17,8,5,3,4,2,1/CRV:4.3,6.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:40OOO1O1CCCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s2s5;s7;s7;s6;s9s12;s3s8;s13s15;s1s4s11;s12;s13;s2;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000190767 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:18,19,20,14,9,16,11,10,12,13,6,7,15,17,8,5,3,4,2,1/CRV:4.3,6.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:40OOO1O1CCCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s2s5;s7;s7;s6;s9s12;s3s8;s13s15;s1s4s11;s12;s13;s2;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28942.inp" -scrdir="/scratch/" chk=000190767-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 000190767 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 16 16 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 15.9949146 15.9949146 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 0 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 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 (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| 0.000136 0.000030 0.018408 0.003977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.580257e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1686.5463491197 240 560 240 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 256.16879999999986 AuxInfo=1/0/N:18,19,20,14,9,16,11,10,12,13,6,7,15,17,8,5,3,4,2,1/CRV:4.3,6.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:40OOO1O1CCCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s2s5;s7;s7;s6;s9s12;s3s8;s13s15;s1s4s11;s12;s13;s2;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.255838 0.000000 2.755672 5.445070 0.000000 2.291695 5.154774 4.914514 0.000000 2.489573 2.436367 3.747424 4.020355 0.000000 3.848175 2.842077 4.242433 5.560646 1.561416 0.000000 3.004771 2.963766 4.991197 3.663095 1.576998 2.611781 0.000000 1.486206 3.796649 2.455901 3.597342 1.553516 2.533777 2.554572 0.000000 4.543683 4.204819 4.921781 6.157333 2.591087 1.560093 3.006269 3.167613 0.000000 2.862705 1.466460 4.087143 4.080573 1.556197 2.545067 2.533383 2.524053 3.939693 0.000000 2.475357 4.202677 4.949052 2.466788 2.589597 3.880869 1.575019 2.697093 4.088752 3.419244 0.000000 4.282479 3.917064 5.956169 4.932872 2.638230 2.890282 1.529035 3.550626 2.526931 3.821733 2.517266 0.000000 4.262533 3.565844 3.652167 6.306178 2.562188 1.523157 3.964844 2.922187 2.521035 3.097884 5.029757 4.377465 0.000000 4.836452 4.415995 5.907257 5.933083 2.973217 2.527668 2.532075 3.746995 1.512776 4.329045 3.557996 1.359470 3.862306 0.000000 2.442733 4.399375 1.263013 4.730127 2.609360 2.979690 3.970720 1.547682 3.747123 3.132533 4.236280 4.867190 2.506840 4.767267 0.000000 3.737833 4.244225 2.400281 5.968666 2.918083 2.525894 4.435745 2.564448 3.399406 3.344745 5.135401 5.097570 1.372039 4.712587 1.473930 0.000000 1.410544 4.389725 4.155440 1.244659 2.876772 4.380543 2.606299 2.449094 4.921086 3.252271 1.523164 3.881680 5.174694 4.771751 3.750778 4.921701 0.000000 5.331879 4.886387 7.314804 5.394256 4.005545 4.369022 2.582977 4.877138 3.930391 4.975116 3.077509 1.518200 5.875290 2.514661 6.289744 6.604757 4.579064 0.000000 5.753078 4.250412 4.919970 7.751909 3.893781 2.582521 5.167805 4.430596 3.301044 4.206276 6.396324 5.354777 1.510064 4.646866 3.898653 2.519929 6.632809 6.779544 0.000000 5.126087 1.462889 6.285097 5.714095 3.768239 4.245653 4.226968 4.951939 5.654102 2.430016 5.263296 5.259311 4.723929 5.850345 5.401188 5.258892 5.213049 6.049172 5.229661 0.000000 4.620467 2.348251 5.200605 6.083073 2.156463 1.106313 2.874313 3.467628 2.158433 2.665416 4.364407 3.023362 2.152833 2.760149 3.946004 3.355691 4.975411 4.327708 2.671132 3.704871 0.000000 3.588798 2.456935 5.697397 3.832342 2.170781 3.166485 1.108158 3.372273 3.803771 2.446092 2.181950 2.137300 4.499675 3.257016 4.688569 5.063440 3.024043 2.755321 5.561788 3.516725 3.074100 0.000000 2.118079 4.615736 2.908431 3.958010 2.191266 2.838132 2.739945 1.111423 2.878677 3.491429 2.674215 3.322440 3.347479 3.346470 2.152937 3.071009 2.780798 4.599885 4.800329 5.879780 3.852273 3.763303 0.000000 4.323657 4.949544 4.382034 6.087326 2.936848 2.208949 3.456222 2.931024 1.110181 4.385021 4.170805 3.111482 2.735795 2.177482 3.357272 3.199636 4.848807 4.483568 3.675751 6.383301 3.088416 4.422723 2.356224 0.000000 5.581230 4.762459 5.645591 7.248247 3.535361 2.187869 4.002120 4.159087 1.106644 4.712846 5.170953 3.359769 2.759361 2.152726 4.485764 3.815774 6.013947 4.618673 3.007483 6.156387 2.457991 4.676243 3.896645 1.765505 0.000000 3.111148 2.119403 3.570822 4.643677 2.216623 2.851237 3.517057 2.726980 4.344271 1.109706 4.293433 4.739420 2.814641 5.039918 2.740752 2.786023 3.872331 5.994789 3.842108 2.736478 3.078184 3.548928 3.788432 4.663332 5.007955 0.000000 2.561639 2.118276 4.335566 3.232729 2.205238 3.517224 2.702953 2.825109 4.767213 1.109865 3.137756 4.179703 4.122577 4.942863 3.608713 4.162500 2.666272 5.120410 5.296597 2.636823 3.675342 2.450915 3.791051 5.123643 5.641176 1.793250 0.000000 2.803317 5.027588 4.932144 3.078878 3.044554 4.079579 2.194368 2.803721 3.907219 4.187842 1.109285 2.591777 5.170647 3.357505 4.283310 5.214501 2.135822 3.158040 6.547047 6.204854 4.723802 3.062089 2.331119 3.755803 4.982614 4.952529 4.061642 0.000000 3.378823 4.695485 5.985446 2.586824 3.514803 4.774448 2.222971 3.780406 4.936054 4.128994 1.100409 2.912868 6.016479 4.144078 5.310620 6.195995 2.131830 2.914535 7.325541 5.603693 5.093103 2.408974 3.756568 5.111440 5.974937 5.090959 3.683125 1.781520 0.000000 5.866963 5.367935 6.864219 6.863284 4.070645 3.489052 3.526399 4.784616 2.242560 5.401248 4.427899 2.125794 4.715249 1.098532 5.750400 5.618179 5.735604 2.716915 5.294454 6.773357 3.600806 4.163212 4.263424 2.782866 2.449565 6.108148 6.013555 4.099384 4.875758 0.000000 4.571763 5.097869 2.619132 6.824517 3.997052 3.533494 5.528117 3.542876 4.325054 4.246814 6.181394 6.177329 2.156109 5.715905 2.180422 1.096740 5.848994 7.689059 2.760665 5.957123 4.265023 6.127269 4.008986 4.048967 4.570531 3.497052 5.029863 6.232590 7.247765 6.562689 0.000000 5.685414 4.591153 7.804895 5.526937 4.275972 4.717313 2.835078 5.351566 4.572712 4.926328 3.458209 2.174614 6.236262 3.265905 6.757728 7.028619 4.844234 1.107974 7.067885 5.567428 4.457728 2.550245 5.279587 5.267656 5.212991 6.002458 4.991345 3.843158 3.104459 3.531200 8.114149 0.000000 5.215306 5.523709 7.394365 4.943442 4.411793 5.030943 2.904936 5.004959 4.584440 5.394274 2.789850 2.190617 6.488601 3.235807 6.500139 7.036173 4.275625 1.107189 7.538795 6.634530 5.155796 3.162751 4.636521 4.926130 5.385517 6.415730 5.351266 2.734468 2.383411 3.452993 8.122561 1.776793 0.000000 6.266550 5.677731 8.050535 6.443585 4.806449 4.875405 3.530688 5.664193 4.148444 5.864402 4.079618 2.177328 6.350249 2.638561 6.994759 7.179131 5.595168 1.103438 7.099868 6.871639 4.781682 3.756333 5.264466 4.711176 4.627479 6.839364 6.121116 3.973168 3.953101 2.371944 8.233367 1.789376 1.784066 0.000000 6.343522 4.821642 5.640299 8.291589 4.329851 2.821040 5.383055 4.928738 3.025583 4.898487 6.662513 5.250509 2.173215 4.323651 4.578257 3.286393 7.114103 6.604013 1.107233 5.909977 2.829253 5.833793 5.085295 3.460724 2.385629 4.721342 5.993104 6.698518 7.555901 4.766498 3.583118 6.962005 7.423086 6.754225 0.000000 6.260578 5.109160 4.940402 8.374558 4.711407 3.532908 6.092904 4.988502 4.194706 4.931299 7.210827 6.354821 2.181270 5.620608 4.131239 2.657679 7.290108 7.810112 1.102440 5.953463 3.740968 6.523201 5.367224 4.358697 3.878150 4.360992 5.976974 7.320226 8.189021 6.250281 2.434713 8.131046 8.523009 8.136899 1.791774 0.000000 6.095835 3.772471 5.545806 7.925661 4.083141 2.890231 5.282683 4.896855 3.857650 4.057664 6.630096 5.543652 2.156434 4.998607 4.501084 3.215768 6.870736 6.879197 1.108002 4.555703 2.572734 5.455762 5.416607 4.448335 3.588699 3.712190 5.151957 6.943396 7.470328 5.662092 3.488970 6.995000 7.708999 7.233753 1.771473 1.793713 0.000000 6.105446 2.063976 7.263542 6.617314 4.497093 4.737267 4.786310 5.824176 6.038415 3.352372 5.954360 5.583052 5.287981 6.129812 6.307395 6.015500 6.101059 6.228509 5.559301 1.101218 3.975167 3.978531 6.674058 6.892154 6.404454 3.709662 3.638282 6.882484 6.199733 6.939980 6.702344 5.623207 6.922543 6.945630 6.117016 6.333209 4.744196 0.000000 5.335190 2.134807 6.055473 6.154618 4.171311 4.541230 4.946328 5.151305 6.054952 2.722903 5.927746 6.036844 4.657328 6.491056 5.285243 5.034086 5.669335 6.971808 5.050588 1.110111 4.103360 4.393961 6.162298 6.696388 6.499808 2.560696 3.005137 6.819960 6.387251 7.447056 5.556901 6.577584 7.545898 7.786913 5.876120 5.598254 4.342918 1.806104 0.000000 4.997404 2.133675 6.507192 5.157044 4.088966 4.895034 4.306313 5.137327 6.245930 2.715027 5.066554 5.482693 5.480519 6.283181 5.737874 5.860068 4.879365 6.108274 6.168388 1.110258 4.480449 3.483602 6.073976 6.906908 6.878523 3.150508 2.442497 6.101575 5.251146 7.227698 6.595106 5.554727 6.541541 7.026764 6.856779 6.884023 5.580914 1.806354 1.804241 0.000000 C16H20O4 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 0 256.16879999999986 AuxInfo=1/0/N:18,19,20,14,9,16,11,10,12,13,6,7,15,17,8,5,3,4,2,1/CRV:4.3,6.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:40OOO1O1CCCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s2s5;s7;s7;s6;s9s12;s3s8;s13s15;s1s4s11;s12;s13;s2;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3810363 0.3345232 0.2819672 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= 12880 NPrTT= 65460 LenC2= 11936 LenP2D= 39071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.60D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -920.975064321686 -921.088236661915 -0.113172340229 -921.137619581133 -0.049382919218 -920.700179279845 0.437440301288 -921.343596857919 -0.643417578073 -921.367440394042 -0.023843536123 -921.370780130363 -0.003339736321 -921.371045712896 -0.000265582533 -921.371093878013 -0.000048165117 -921.371103876050 -0.000009998037 -921.371218943506 -0.000115067456 -921.371219434186 -0.000000490680 -921.371219440507 -0.000000006321 -921.371219722009 -0.000000281502 -921.371219775150 -0.000000053141 -921.371219776581 -0.000000001431 -921.371219776852 -0.000000000271 -921.371219776854 -0.000000000003 -921.371219776869 -0.000000000015 -921.371219777 19 9.169048902480e+02 -5.522290882406e+03 1.997468423261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208016. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.67D+02 1.35D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.80D+02 2.79D+00. 120 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 4.00D-01 3.63D-02. 120 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.84D-04 8.83D-04. 74 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.54D-08 1.09D-05. 6 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.79D-12 9.32D-08. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.12D-15 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 562 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.588 7.404 189.661 7.887 -0.484 146.298 324.034 33.225 390.854 33.864 -15.765 251.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4311.100S 2017-10-18T02:36:33.000+02:00 -18.80491 -18.77754 -18.75773 -18.75560 -10.02966 -9.99239 -9.97842 -9.95405 -9.94955 -9.94738 -9.94454 -9.93102 -9.92863 -9.92703 -9.92213 -9.91989 -9.91635 -9.91353 -9.90833 -9.90150 -1.00615 -0.95251 -0.94635 -0.93386 -0.80802 -0.76544 -0.73305 -0.71572 -0.69488 -0.67467 -0.65184 -0.63373 -0.62201 -0.59769 -0.57346 -0.55440 -0.53714 -0.50594 -0.48772 -0.47410 -0.46358 -0.45244 -0.43491 -0.43236 -0.42367 -0.42052 -0.41016 -0.40413 -0.40002 -0.39299 -0.39113 -0.38082 -0.37818 -0.37169 -0.36522 -0.36171 -0.35822 -0.35135 -0.34555 -0.34100 -0.33522 -0.33346 -0.32731 -0.31606 -0.29772 -0.29487 -0.28936 -0.27212 -0.25157 -0.24214 -0.22830 -0.21903 -0.21548 -0.20195 -0.10131 -0.04975 -0.02697 -0.00218 0.03081 0.04504 0.06232 0.07295 0.08068 0.08714 0.09192 0.09492 0.10032 0.10845 0.11622 0.11906 0.12168 0.12449 0.12801 0.13145 0.13503 0.14536 0.14721 0.14963 0.15755 0.15858 0.16416 0.16586 0.16924 0.17424 0.17685 0.18993 0.19368 0.19798 0.20286 0.21225 0.21999 0.22476 0.23627 0.23866 0.24090 0.24663 0.25165 0.25599 0.26029 0.26796 0.27360 0.28016 0.29012 0.29289 0.30995 0.31433 0.31754 0.32135 0.33113 0.33854 0.34321 0.34922 0.35489 0.36329 0.37091 0.38941 0.40016 0.40209 0.41092 0.41912 0.42120 0.43359 0.44310 0.45148 0.45985 0.46393 0.46671 0.48257 0.48609 0.50023 0.50277 0.51167 0.51885 0.53490 0.54650 0.55784 0.56361 0.57492 0.58284 0.59142 0.60465 0.64073 0.65643 0.66341 0.68118 0.69471 0.71642 0.75147 0.75946 0.76315 0.77769 0.80784 0.82809 0.84599 0.85035 0.85742 0.87368 0.88477 0.89204 0.89459 0.92264 0.92628 0.93954 0.95022 0.95947 0.96831 0.98712 0.99202 1.00446 1.02432 1.03597 1.05320 1.06381 1.07042 1.07671 1.09057 1.09280 1.09971 1.12144 1.12471 1.14220 1.15635 1.18300 1.19542 1.21498 1.23079 1.24384 1.27436 1.29323 1.32202 1.33062 1.33822 1.41412 1.42090 1.48403 1.58482 1.68564 1.70120 1.73442 1.82792 22.34056 22.45350 22.47087 22.50742 22.53067 22.56135 22.59008 22.60967 22.61707 22.64086 22.65956 22.67232 22.69595 22.71819 22.73773 22.74665 41.51379 41.53484 41.55409 41.56292 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 O O 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 -0.198086 -0.294961 -0.176854 -0.200609 0.215284 -0.315127 -0.247782 -0.198165 -0.517604 -0.396244 -0.578950 0.465516 0.512573 -0.408339 0.076951 -0.537939 0.165199 -0.838369 -0.838627 -0.498755 0.288637 0.267487 0.262101 0.240630 0.216365 0.233516 0.237153 0.246615 0.264643 0.221789 0.262289 0.227996 0.236482 0.229816 0.232621 0.240925 0.247091 0.232673 0.209967 0.212091 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.198086 -0.294961 -0.176854 -0.200609 0.215284 -0.026491 0.019705 0.063935 -0.060609 0.074424 -0.067692 0.465516 0.512573 -0.186550 0.076951 -0.275649 0.165199 -0.144075 -0.117989 0.155977 0.00000 -8.05569107e-01 -3.07175731e+00 5.11778830e-01 1.95588293e+02 7.40426186e+00 1.89661107e+02 7.88662883e+00 -4.83706062e-01 1.46298204e+02 -12.4949 -0.0008 0.0003 0.0007 5.2718 12.5270 30.6707 51.3238 77.9519 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5431 51.2979 77.9461 87.6360 97.8880 108.4489 128.0243 141.0878 168.7288 183.9043 201.3088 203.5302 213.0235 222.0458 263.4080 269.7113 281.8448 291.2827 311.5993 328.5356 376.7969 378.7817 414.1169 452.2581 481.8462 492.5098 503.6650 539.8023 571.9188 584.9193 592.4304 615.8208 642.1727 656.2000 712.2989 745.1122 801.4830 822.6592 839.8991 869.8257 879.3951 909.3939 915.7608 937.5305 961.4530 971.0467 991.5900 993.4808 1014.8422 1018.0075 1024.2948 1046.4734 1051.3344 1062.3650 1079.9348 1085.8907 1105.9878 1119.8873 1134.2499 1144.6570 1154.2941 1160.9527 1179.6859 1199.9584 1209.4516 1233.7606 1251.2598 1262.4799 1275.4370 1281.4349 1289.1053 1297.1646 1306.2799 1323.7883 1329.5953 1359.9437 1365.5726 1380.9994 1393.1954 1400.4700 1439.7338 1452.8132 1456.3899 1458.0562 1461.6118 1466.4146 1470.1308 1474.1906 1477.1275 1485.1827 1593.1315 1639.5110 1674.1775 1696.4663 2934.7135 2951.1244 2955.2960 2961.6762 2965.8195 2968.8812 2977.4578 2988.6873 3002.9184 3011.9772 3012.6333 3028.2615 3038.1580 3040.6890 3082.0742 3094.0695 3100.8189 3106.8140 3107.4844 3135.5310 4.9066 3.8037 4.8557 2.5025 4.0900 2.8804 2.4721 1.6552 1.7580 1.9061 1.8696 2.2989 3.4871 2.2266 2.6707 2.6862 4.6721 2.7777 3.2912 3.5405 4.8162 4.4827 4.0037 3.1835 5.0065 3.9326 4.4671 4.3752 3.8792 4.3396 3.6996 4.1758 3.6291 3.6639 4.9965 2.7368 1.4274 4.1356 2.3101 2.8711 1.6039 5.1895 2.5349 2.6633 2.0571 2.6246 1.9998 4.0062 1.7823 2.1558 2.8053 1.8351 1.7512 5.8671 2.8091 2.2740 1.8757 1.5923 2.2176 1.9856 2.3350 1.6604 1.6880 1.9907 1.8400 1.8978 1.2949 1.3319 1.3383 1.2967 1.3020 1.6388 1.3747 1.7229 1.4685 1.9771 1.6269 1.3683 1.2439 1.2272 1.1462 1.0762 1.0516 1.0508 1.0794 1.0532 1.0629 1.0880 1.0580 1.0704 10.8250 6.4107 11.3557 7.0283 1.0346 1.0551 1.0789 1.0672 1.0379 1.0380 1.0735 1.0769 1.1053 1.0849 1.1032 1.0925 1.0964 1.0952 1.0983 1.0989 1.0947 1.0982 1.0915 1.0921 0.0027 0.0059 0.0174 0.0113 0.0231 0.0200 0.0239 0.0194 0.0295 0.0380 0.0446 0.0561 0.0932 0.0647 0.1092 0.1151 0.2187 0.1389 0.1883 0.2252 0.4029 0.3789 0.4045 0.3836 0.6849 0.5620 0.6677 0.7511 0.7476 0.8748 0.7650 0.9330 0.8818 0.9295 1.4936 0.8952 0.5402 1.6490 0.9601 1.2799 0.7308 2.5286 1.2525 1.3792 1.1204 1.4581 1.1585 2.3297 1.0815 1.3163 1.7341 1.1841 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