Gaussian 09 GINC-KIMIK2026 CBGUSER 000057972 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 666.8883100000004 0 1 AuxInfo=1/0/N:15,25,12,14,13,17,23,11,24,10,22,21,19,20,18,16,3,2,1,9,8,6,7,4,5/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,23.1/rA:45IIIOOOO1O1NCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4s10;s10;s4;s13;s12;s6s7s10;s5s14;s5;s1s18;s9s19;s2s18;s3s20;s21s22;s8s9;s24;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s6;s23;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15561.inp" -scrdir="/scratch/" chk=000057972.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000057972 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 45 127 127 127 16 16 16 16 16 14 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 5 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 19 20 21 22 23 24 25 25 25 19 21 22 11 13 17 18 16 40 16 24 20 24 42 11 12 16 26 27 28 15 29 30 14 31 32 17 33 34 35 36 37 38 39 19 21 20 22 23 23 41 25 43 44 45 2.1191 2.0924 2.0999 1.4243 1.42 1.4209 1.3707 1.3588 0.9809 1.2241 1.2268 1.4017 1.3972 1.0178 1.533 1.537 1.5235 1.0989 1.0965 1.0971 1.5238 1.097 1.0973 1.5207 1.0965 1.0961 1.5198 1.0972 1.0962 1.0946 1.0946 1.0941 1.095 1.0958 1.3948 1.3949 1.3948 1.395 1.3949 1.3948 1.0882 1.5082 1.0936 1.0937 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 16 20 20 24 11 11 11 12 12 16 4 4 4 10 10 27 10 10 10 15 15 29 4 4 4 14 14 31 13 13 13 17 17 33 12 12 12 35 35 36 6 6 7 5 5 5 14 14 38 5 5 19 1 1 18 9 9 19 2 2 18 3 3 20 21 21 22 8 8 9 24 24 24 43 43 44 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 13 18 40 24 42 42 12 16 26 16 26 26 10 27 28 27 28 28 15 29 30 29 30 30 14 31 32 31 32 32 17 33 34 33 34 34 35 36 37 36 37 37 7 10 10 14 38 39 38 39 39 19 21 21 18 20 20 19 22 22 18 23 23 20 23 23 22 41 41 9 25 25 43 44 45 44 45 45 111.4292 116.8259 111.8597 127.9214 114.3961 117.2333 112.3779 111.1184 107.4299 110.4618 108.1935 107.0213 110.2497 109.05 109.2829 109.7944 109.8683 108.5648 114.7697 108.9202 109.6586 108.1763 108.406 106.5922 109.8388 109.753 109.5596 109.8425 109.2908 108.5342 112.0061 109.6856 110.1288 108.5121 109.9264 106.4118 110.1422 110.83 111.4479 108.0904 107.8157 108.3976 122.7395 112.1998 125.0602 108.8652 110.237 110.4901 110.3995 109.5991 107.2416 120.3574 119.6437 119.9989 119.2656 120.7328 120.0015 120.2854 119.7183 119.9963 121.8065 118.1927 120.0007 122.5345 117.4609 120.0046 119.9979 119.9344 120.0676 127.6513 120.7936 111.5548 109.5462 110.1002 109.7735 109.5429 109.1022 108.7555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 11 18 18 18 17 17 40 40 24 24 42 42 20 20 42 42 12 12 12 16 16 16 26 26 26 11 11 11 16 16 16 26 26 26 11 11 12 12 26 26 10 10 10 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 5 5 21 21 5 5 19 19 1 1 18 18 9 9 19 19 2 2 18 18 3 3 20 20 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 11 11 11 13 13 13 17 17 17 18 18 16 16 20 20 20 20 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 10 27 28 14 31 32 14 38 39 19 21 7 10 19 22 19 22 8 25 8 25 4 27 28 4 27 28 4 27 28 15 29 30 15 29 30 15 29 30 6 7 6 7 6 7 35 36 37 35 36 37 35 36 37 17 33 34 17 33 34 17 33 34 5 38 39 5 38 39 5 38 39 1 20 1 20 2 23 2 23 9 22 9 22 3 23 3 23 22 41 22 41 21 41 21 41 43 44 45 43 44 45 177.5331 -61.8527 56.6794 179.9997 -59.1385 59.9402 -179.1671 59.5974 -58.7621 -89.9768 89.9927 -0.0752 -179.8415 90.0092 -89.9989 -82.0109 97.981 0.1926 -179.9913 172.0178 -8.1661 175.3263 55.1595 -64.1709 -60.3205 179.5128 60.1823 56.4339 -63.7329 176.9366 -175.2877 -53.866 62.4294 59.9968 -178.5816 -62.2861 -56.844 64.5776 -179.1269 116.3563 -63.4036 -118.2125 62.0276 -0.6479 179.5922 176.688 57.1222 -63.6931 54.8611 -64.7048 174.4799 -60.354 -179.9198 59.2649 59.1872 -61.3636 -178.1539 -61.6206 177.8285 61.0382 179.41 58.8591 -57.9312 -179.361 -58.2249 59.6861 -58.1309 63.0051 -179.0839 57.8653 179.0014 -63.0876 0.0078 179.984 -179.9616 0.0145 -0.0792 -179.9729 179.8904 -0.0032 -0.0449 179.9632 179.9793 -0.0126 0.0745 -179.9927 -179.9335 -0.0007 -179.9075 0.0669 -0.01 179.9644 179.9482 -0.0262 0.012 -179.9624 -112.1026 127.3724 7.6765 68.0669 -52.458 -172.154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 270 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 45 45 45 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= 17578 NPrTT= 86860 LenC2= 14509 LenP2D= 43576. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 293 RedAO= T EigKep= 3.58D-04 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00208 0.00333 0.00437 0.00517 0.00578 0.00754 0.00878 0.00901 0.01749 0.01814 0.01916 0.02061 0.02141 0.02149 0.02157 0.02165 0.02190 0.02270 0.02483 0.02652 0.03267 0.03454 0.03592 0.04022 0.04192 0.04316 0.04555 0.04714 0.04893 0.04996 0.05220 0.05542 0.05570 0.05597 0.05796 0.05884 0.05974 0.06887 0.07155 0.07424 0.07533 0.08004 0.08458 0.09965 0.11080 0.11116 0.11271 0.12319 0.12387 0.13337 0.13730 0.13814 0.14021 0.14275 0.15328 0.15809 0.15942 0.15991 0.16000 0.16010 0.16037 0.16184 0.16284 0.17122 0.18080 0.18582 0.20964 0.21613 0.22155 0.22359 0.22970 0.23408 0.24287 0.24477 0.24628 0.24782 0.24980 0.25089 0.25135 0.25273 0.26657 0.27576 0.28485 0.28978 0.29717 0.30090 0.30331 0.30534 0.31453 0.31624 0.33495 0.33919 0.34000 0.34020 0.34041 0.34073 0.34076 0.34101 0.34159 0.34253 0.34275 0.34310 0.34318 0.34361 0.34402 0.34456 0.34605 0.35020 0.36933 0.38704 0.41917 0.42423 0.42942 0.44717 0.45141 0.45847 0.46297 0.46622 0.48507 0.49257 0.50668 0.51160 0.52909 0.74856 0.90145 0.91791 1.29367 5.98880 RFO step: Lambda=-6.71327705D-08. 1 2 3 0.00128016 0.00000244 0.00000000 0.00000229 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 4.03946 4.04369 4.06595 2.77428 2.78071 2.84962 2.63367 2.59898 1.92021 2.38032 2.38787 2.70145 2.63155 1.93384 2.90479 2.94607 2.89342 2.08714 2.10032 2.09974 2.91598 2.09537 2.09393 2.90617 2.10256 2.09675 2.88526 2.08764 2.09111 2.08888 2.08924 2.08614 2.08378 2.09298 2.69213 2.68191 2.68793 2.68744 2.66498 2.66122 2.06242 2.87283 2.08924 2.08517 2.08085 2.00857 1.97966 1.98628 2.17140 2.05124 2.04995 1.92538 1.90095 1.91298 1.92949 1.90968 1.88486 1.87753 1.93165 1.91798 1.92154 1.90900 1.90593 1.98529 1.88510 1.89674 1.90865 1.91930 1.86467 1.87604 1.92120 1.91720 1.92874 1.93047 1.89043 1.91933 1.90504 1.91766 1.90700 1.93025 1.88403 1.93192 1.93733 1.94459 1.88647 1.88751 1.87368 2.15621 1.96274 2.16413 1.88647 1.90675 1.87479 1.93557 1.95397 1.90478 2.11095 2.10599 2.06518 2.05489 2.10930 2.11698 2.12407 2.09861 2.06038 2.08258 2.08324 2.11735 2.09888 2.06262 2.12166 2.07937 2.10017 2.10314 2.13385 2.13699 2.01199 1.89852 1.97877 1.90290 1.89270 1.87941 1.90902 2.80576 -1.37753 0.72891 -2.54524 -0.44360 1.63653 2.80635 0.69857 -1.36543 -1.47197 1.71984 0.07264 -3.08381 1.12806 -2.03107 -2.17386 0.95019 -0.02192 -3.13560 -3.00329 0.16621 3.12224 1.01597 -1.07835 -1.04027 3.13665 1.04233 1.01837 -1.08790 3.10097 -3.01267 -0.89056 1.12627 1.16686 -2.99421 -0.97738 -0.90683 1.21528 -3.05107 2.44590 -0.71064 -1.71911 1.40754 0.36959 -2.78694 3.13931 1.04438 -1.04282 1.03034 -1.06459 3.13139 -1.01205 -3.10697 1.08901 1.15743 -0.93437 -2.99716 -0.93943 -3.03124 1.18916 -3.03275 1.15862 -0.90416 -3.05231 -0.96259 1.16948 -0.96169 1.12803 -3.02309 1.10979 -3.08368 -0.95162 -0.12352 3.08575 2.96901 -0.10491 -0.01226 3.12425 -3.10493 0.03158 0.15353 -2.97090 -3.05785 0.10091 0.00040 3.13469 3.12508 -0.02381 -3.10388 0.00397 0.04279 -3.13254 3.08761 -0.02018 -0.04683 3.12856 -1.36528 2.81079 0.67969 1.74835 -0.35877 -2.48987 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00001 0.00002 -0.00001 -0.00007 0.00002 -0.00007 -0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00007 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 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0.00002 0.00001 0.00010 0.00014 0.00059 0.00065 0.00063 -0.00026 -0.00035 -0.00005 0.00005 0.00002 0.00003 -0.00051 -0.00050 -0.00051 -0.00073 0.00002 -0.00020 -0.00024 -0.00019 -0.00023 -0.00021 -0.00016 -0.00020 -0.00022 -0.00017 -0.00021 -0.00007 -0.00007 -0.00004 -0.00009 -0.00008 -0.00006 -0.00009 -0.00009 -0.00006 -0.00025 -0.00016 -0.00018 -0.00009 -0.00020 -0.00011 -0.00026 -0.00027 -0.00028 -0.00027 -0.00028 -0.00029 -0.00028 -0.00029 -0.00029 -0.00025 -0.00028 -0.00027 -0.00037 -0.00039 -0.00039 -0.00035 -0.00038 -0.00037 0.00011 0.00004 0.00006 0.00020 0.00013 0.00015 0.00015 0.00007 0.00010 -0.00010 -0.00004 -0.00001 0.00004 0.00006 0.00001 -0.00002 -0.00007 0.00007 0.00006 0.00001 0.00001 -0.00007 -0.00004 -0.00006 -0.00003 0.00000 0.00001 0.00004 0.00006 0.00004 0.00002 0.00000 -0.00001 0.00147 0.00134 0.00149 0.00170 0.00157 0.00171 0.00004 0.00005 0.00005 -0.00010 -0.00007 0.00010 0.00001 -0.00001 -0.00015 0.00008 -0.00009 -0.00009 0.00004 -0.00003 0.00005 -0.00008 -0.00009 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00006 -0.00001 -0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 0.00005 -0.00006 -0.00006 0.00005 -0.00003 -0.00006 -0.00001 0.00008 -0.00006 -0.00005 0.00005 0.00012 -0.00009 -0.00012 0.00000 -0.00001 -0.00007 0.00013 -0.00016 -0.00009 0.00003 0.00007 0.00002 -0.00024 0.00005 0.00007 0.00004 0.00008 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00003 0.00005 0.00010 -0.00007 -0.00001 -0.00008 0.00002 0.00005 0.00007 -0.00016 -0.00002 -0.00001 0.00008 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00000 0.00004 -0.00012 -0.00003 0.00002 0.00005 0.00000 0.00006 -0.00003 0.00010 -0.00007 0.00000 -0.00008 0.00007 0.00008 0.00000 -0.00008 -0.00007 0.00002 0.00005 -0.00004 0.00000 0.00004 -0.00002 0.00001 0.00001 0.00013 -0.00016 0.00004 -0.00002 0.00009 -0.00010 0.00019 -0.00011 -0.00005 0.00027 0.00020 0.00028 0.00037 0.00044 0.00048 0.00075 0.00077 0.00069 -0.00032 -0.00028 -0.00028 -0.00036 -0.00004 -0.00006 -0.00063 -0.00065 -0.00067 -0.00089 -0.00008 -0.00030 -0.00020 -0.00013 -0.00021 -0.00018 -0.00012 -0.00020 -0.00031 -0.00025 -0.00033 -0.00005 -0.00007 -0.00005 0.00005 0.00003 0.00005 -0.00003 -0.00005 -0.00003 -0.00008 -0.00016 0.00000 -0.00009 0.00012 0.00003 -0.00034 -0.00036 -0.00037 -0.00029 -0.00031 -0.00032 -0.00033 -0.00035 -0.00037 -0.00062 -0.00066 -0.00070 -0.00076 -0.00081 -0.00084 -0.00073 -0.00077 -0.00081 0.00013 0.00005 0.00018 0.00023 0.00015 0.00028 0.00031 0.00023 0.00035 -0.00003 0.00006 -0.00007 0.00002 -0.00001 -0.00009 0.00004 -0.00004 0.00009 0.00011 0.00000 0.00002 -0.00004 -0.00003 -0.00005 -0.00005 -0.00007 -0.00007 0.00001 0.00001 0.00004 0.00004 0.00003 0.00003 0.00479 0.00451 0.00459 0.00502 0.00473 0.00481 4.03950 4.04374 4.06600 2.77418 2.78064 2.84972 2.63368 2.59897 1.92006 2.38041 2.38778 2.70137 2.63160 1.93382 2.90483 2.94600 2.89333 2.08714 2.10031 2.09973 2.91596 2.09535 2.09392 2.90623 2.10255 2.09673 2.88529 2.08760 2.09110 2.08887 2.08923 2.08613 2.08374 2.09295 2.69218 2.68185 2.68788 2.68750 2.66495 2.66116 2.06242 2.87291 2.08918 2.08512 2.08090 2.00869 1.97957 1.98617 2.17139 2.05123 2.04988 1.92551 1.90079 1.91288 1.92952 1.90976 1.88487 1.87729 1.93170 1.91804 1.92158 1.90908 1.90594 1.98528 1.88506 1.89675 1.90866 1.91930 1.86470 1.87610 1.92130 1.91712 1.92873 1.93039 1.89045 1.91938 1.90511 1.91750 1.90697 1.93024 1.88411 1.93190 1.93733 1.94459 1.88649 1.88749 1.87369 2.15617 1.96275 2.16417 1.88635 1.90672 1.87481 1.93562 1.95397 1.90485 2.11092 2.10609 2.06511 2.05489 2.10922 2.11705 2.12415 2.09861 2.06030 2.08251 2.08326 2.11740 2.09884 2.06262 2.12171 2.07935 2.10019 2.10315 2.13397 2.13683 2.01203 1.89850 1.97886 1.90280 1.89288 1.87929 1.90897 2.80603 -1.37733 0.72919 -2.54487 -0.44315 1.63701 2.80710 0.69934 -1.36474 -1.47229 1.71957 0.07237 -3.08417 1.12802 -2.03113 -2.17449 0.94954 -0.02259 -3.13649 -3.00337 0.16591 3.12205 1.01584 -1.07856 -1.04045 3.13653 1.04213 1.01806 -1.08814 3.10064 -3.01272 -0.89062 1.12622 1.16692 -2.99418 -0.97733 -0.90686 1.21523 -3.05110 2.44582 -0.71080 -1.71912 1.40745 0.36971 -2.78691 3.13897 1.04403 -1.04319 1.03005 -1.06490 3.13107 -1.01238 -3.10732 1.08864 1.15681 -0.93504 -2.99786 -0.94020 -3.03205 1.18831 -3.03348 1.15785 -0.90497 -3.05218 -0.96254 1.16965 -0.96146 1.12818 -3.02282 1.11009 -3.08346 -0.95127 -0.12355 3.08582 2.96894 -0.10488 -0.01227 3.12416 -3.10490 0.03153 0.15362 -2.97079 -3.05785 0.10093 0.00036 3.13467 3.12503 -0.02385 -3.10395 0.00390 0.04280 -3.13253 3.08766 -0.02014 -0.04679 3.12860 -1.36049 2.81530 0.68428 1.75336 -0.35404 -2.48505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000014 0.008737 0.001280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.205848e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 19 20 21 22 23 24 25 25 25 19 21 22 11 13 17 18 16 40 16 24 20 24 42 11 12 16 26 27 28 15 29 30 14 31 32 17 33 34 35 36 37 38 39 19 21 20 22 23 23 41 25 43 44 45 2.1376 2.1398 2.1516 1.4681 1.4715 1.508 1.3937 1.3753 1.0161 1.2596 1.2636 1.4295 1.3926 1.0233 1.5371 1.559 1.5311 1.1045 1.1114 1.1111 1.5431 1.1088 1.1081 1.5379 1.1126 1.1096 1.5268 1.1047 1.1066 1.1054 1.1056 1.1039 1.1027 1.1076 1.4246 1.4192 1.4224 1.4221 1.4102 1.4083 1.0914 1.5202 1.1056 1.1034 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 17 16 20 20 24 11 11 11 12 12 16 4 4 4 10 10 27 10 10 10 15 15 29 4 4 4 14 14 31 13 13 13 17 17 33 12 12 12 35 35 36 6 6 7 5 5 5 14 14 38 5 5 19 1 1 18 9 9 19 2 2 18 3 3 20 21 21 22 8 8 9 24 24 24 43 43 44 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 13 18 40 24 42 42 12 16 26 16 26 26 10 27 28 27 28 28 15 29 30 29 30 30 14 31 32 31 32 32 17 33 34 33 34 34 35 36 37 36 37 37 7 10 10 14 38 39 38 39 39 19 21 21 18 20 20 19 22 22 18 23 23 20 23 23 22 41 41 9 25 25 43 44 45 44 45 45 115.0827 113.426 113.8056 124.4118 117.5273 117.4534 110.3161 108.9164 109.6056 110.5516 109.4168 107.9943 107.5747 110.6752 109.8921 110.0961 109.3779 109.202 113.7486 108.0085 108.6754 109.3574 109.9675 106.8378 107.4893 110.0769 109.8473 110.5087 110.6078 108.3135 109.9694 109.1506 109.8741 109.2629 110.5951 107.9471 110.6909 111.0008 111.4168 108.0867 108.1465 107.3537 123.5415 112.457 123.9956 108.0865 109.2487 107.4175 110.8999 111.9543 109.136 120.9488 120.6646 118.3261 117.7365 120.8541 121.2938 121.7003 120.2413 118.051 119.323 119.3611 121.3153 120.2568 118.1796 121.5623 119.1392 120.3311 120.5011 122.2605 122.4406 115.2787 108.777 113.3751 109.0284 108.4435 107.6821 109.3788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 11 18 18 18 17 17 40 40 24 24 42 42 20 20 42 42 12 12 12 16 16 16 26 26 26 11 11 11 16 16 16 26 26 26 11 11 12 12 26 26 10 10 10 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 5 5 21 21 5 5 19 19 1 1 18 18 9 9 19 19 2 2 18 18 3 3 20 20 8 8 8 9 9 4 4 4 4 4 4 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 11 11 11 13 13 13 17 17 17 18 18 16 16 20 20 20 20 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 10 27 28 14 31 32 14 38 39 19 21 7 10 19 22 19 22 8 25 8 25 4 27 28 4 27 28 4 27 28 15 29 30 15 29 30 15 29 30 6 7 6 7 6 7 35 36 37 35 36 37 35 36 37 17 33 34 17 33 34 17 33 34 5 38 39 5 38 39 5 38 39 1 20 1 20 2 23 2 23 9 22 9 22 3 23 3 23 22 41 22 41 21 41 21 41 43 44 45 43 44 160.7581 -78.9268 41.7632 -145.8312 -25.4162 93.7665 160.792 40.0253 -78.2335 -84.3374 98.5397 4.1622 -176.6893 64.6329 -116.3719 -124.5532 54.4421 -1.256 -179.6568 -172.0761 9.5231 178.8913 58.2109 -61.785 -59.6028 179.7168 59.7209 58.3486 -62.3318 177.6723 -172.6133 -51.0252 64.5307 66.8564 -171.5555 -55.9996 -51.9575 69.6306 -174.8135 140.1396 -40.7164 -98.498 80.6459 21.1761 -159.6799 179.8691 59.8388 -59.7493 59.0339 -60.9965 179.4155 -57.986 -178.0164 62.3956 66.316 -53.5357 -171.7247 -53.8255 -173.6772 68.1338 -173.764 66.3843 -51.8047 -174.8842 -55.1523 67.0061 -55.1008 64.6311 -173.2104 63.586 -176.6821 -54.5236 -7.0772 176.8006 170.1115 -6.0108 -0.7027 179.0063 -177.8996 1.8093 8.7964 -170.22 -175.2018 5.7818 0.0228 179.6047 179.0541 -1.3639 -177.8393 0.2275 2.4519 -179.4814 176.9073 -1.1561 -2.6831 179.2535 -78.2248 161.0463 38.9435 100.1729 -20.5561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 666.8883100000004 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0.71295 0.53484 0.03656 0.03740 0.02176 1.03572 0.96579 1.05548 0.75770 1.02114 0.80188 0.36415 0.75745 0.03342 0.01264 0.02999 1.03575 0.96622 0.82862 1.01692 0.98798 0.48134 0.73370 0.71589 0.01869 0.02897 0.03077 1.13226 0.85947 0.93614 0.90689 1.08198 1.06000 1.31493 0.27045 0.25318 0.44056 1.13217 0.85953 0.93174 0.89809 0.97436 1.28067 1.23232 0.12859 0.41465 0.40404 1.13231 0.85940 0.95395 0.86848 1.12653 1.13300 1.21357 0.34073 0.34788 0.41688 1.13248 0.85921 0.97440 0.83444 1.16812 1.16192 1.07047 0.41004 0.41510 0.19985 1.13247 0.85922 0.97438 0.84111 1.03972 1.30860 1.05208 0.29782 0.42008 0.27451 1.15908 0.83113 0.81731 0.72638 1.13223 0.95181 1.06207 0.40719 0.08010 0.31829 1.17425 0.81404 0.72802 0.57893 0.87045 0.86664 0.92259 0.03241 0.01821 0.12723 1.17435 0.81411 0.74624 0.60750 0.76663 0.90709 0.94261 0.05302 0.09463 0.18170 1.17425 0.81426 0.72443 0.61561 0.85555 0.88813 0.93386 0.11782 0.09542 0.18977 1.17433 0.81417 0.74590 0.58445 0.92030 0.74028 0.96205 0.09957 0.03580 0.17379 1.17421 0.81415 0.72591 0.62627 0.85860 0.92046 0.91857 0.05991 0.16279 0.17239 1.17420 0.81434 0.72532 0.68173 0.92524 0.87323 0.92990 0.21571 0.13213 0.22303 1.17461 0.81389 0.80872 0.23614 0.80513 0.78241 0.86557 0.13521 0.13467 0.09094 1.17433 0.81416 0.74613 0.60807 0.72975 0.97673 0.91419 0.00492 0.19027 0.14333 1.17431 0.81387 0.76995 0.24664 0.83405 0.88751 0.86121 0.04442 -0.24787 -0.08508 1.17446 0.81377 0.73781 0.77433 0.85577 0.88967 0.81828 0.22145 0.21106 0.17394 1.17427 0.81397 0.75983 0.28287 0.89040 0.84330 0.88244 -0.24337 0.02030 -0.15377 1.17444 0.81388 0.73840 0.75393 0.89299 0.81306 0.86643 0.25585 0.08919 0.21944 1.17446 0.81382 0.74036 0.74826 0.81243 0.89595 0.85470 0.11869 0.22732 0.18545 1.17435 0.81399 0.75837 0.48850 0.86923 0.89017 0.87602 0.05466 -0.03544 0.19787 1.17455 0.81416 0.79532 0.21540 0.79675 0.87022 0.82035 0.10310 0.10283 0.09647 1.17415 0.81426 0.72826 0.71090 0.92449 0.90907 0.92694 0.19728 0.20037 0.21652 0.51330 0.24466 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AuxInfo=1/0/N:15,25,12,14,13,17,23,11,24,10,22,21,19,20,18,16,3,2,1,9,8,6,7,4,5/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,23.1/rA:45IIIOOOO1O1NCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4s10;s10;s4;s13;s12;s6s7s10;s5s14;s5;s1s18;s9s19;s2s18;s3s20;s21s22;s8s9;s24;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s6;s23;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.112322 0.000000 6.201999 6.114355 0.000000 4.641376 6.781684 9.137086 0.000000 3.218005 3.247209 6.378313 4.247892 0.000000 4.083535 7.733939 7.245526 3.707798 5.396047 0.000000 4.730030 6.147582 6.910759 3.187372 4.486424 2.322187 0.000000 3.485015 7.049790 4.829462 5.608216 5.173393 2.665933 3.612390 0.000000 3.335773 6.408508 3.285954 6.939075 4.940187 4.799804 5.306361 2.326885 0.000000 5.494695 8.101630 9.105425 2.425054 5.848326 2.417576 2.467329 4.957297 6.924303 0.000000 5.720350 7.510559 9.577891 1.468085 5.353599 3.618638 2.894211 5.880255 7.550985 1.537147 0.000000 6.932021 9.140916 9.885300 3.814037 7.209319 3.327835 3.235652 5.806778 7.950028 1.558994 2.541130 0.000000 5.130736 6.067432 9.433673 1.471490 3.823952 4.989577 3.999215 6.535199 7.526693 3.760926 2.480352 4.996571 0.000000 4.184461 4.987447 8.527708 2.427041 2.456550 5.208138 4.295119 6.146799 6.679417 4.670502 3.698645 6.054392 1.537878 0.000000 7.331847 10.116542 9.961241 5.018274 8.129228 3.343515 3.981504 5.664607 7.956830 2.597913 3.934156 1.543072 6.328349 7.238918 0.000000 4.567418 7.138422 7.585202 2.853044 5.012792 1.375322 1.259614 3.545850 5.506257 1.531134 2.496637 2.539837 4.045881 4.499931 3.137794 0.000000 3.697755 3.908253 7.100513 2.944260 1.507954 4.644760 3.426409 5.114580 5.539026 4.595899 3.934656 5.906810 2.509988 1.526814 6.972287 3.957739 0.000000 3.071377 3.093141 4.984907 5.042813 1.393679 5.222620 4.394167 4.361983 3.794868 6.160976 5.964794 7.425084 4.897120 3.698471 8.152572 5.031239 2.426379 0.000000 2.137590 4.428147 4.447120 5.234405 2.452342 4.539458 4.325079 3.228236 2.490742 5.977925 6.115053 7.247052 5.459686 4.390834 7.729779 4.722625 3.240955 1.424612 0.000000 3.116271 4.979703 3.120172 6.369154 3.755315 4.924803 4.836138 2.877161 1.429547 6.703491 7.063086 7.803986 6.714733 5.744844 8.075669 5.288733 4.484003 2.481493 1.422393 0.000000 4.400337 2.139831 4.411145 6.134456 2.444178 6.208158 5.062896 5.087229 4.269071 7.125607 6.901046 8.240365 5.858669 4.720830 8.971518 5.924786 3.359835 1.419206 2.441787 2.839981 0.000000 4.431905 4.412224 2.151607 7.241112 4.227798 5.962695 5.439304 3.915484 2.472628 7.587676 7.848700 8.573442 7.414420 6.418778 8.900214 6.137562 5.019466 2.834139 2.438888 1.422134 2.430241 0.000000 4.954360 3.086567 3.078046 7.164964 3.738110 6.556293 5.573055 4.927218 3.770785 7.804692 7.805035 8.803768 7.068690 6.010421 9.345245 6.448766 4.587196 2.466459 2.828835 2.470264 1.410248 1.408255 0.000000 3.536444 7.270436 4.196439 6.595509 5.517012 3.841534 4.791665 1.263604 1.392557 6.154938 7.020519 7.054092 7.427704 6.833302 6.862777 4.768318 5.780120 4.539640 3.221528 2.496575 5.174646 3.561527 4.798067 0.000000 4.552786 8.732663 4.936729 7.757190 6.932056 4.687098 6.042859 2.443100 2.461375 7.098028 8.129636 7.883951 8.707029 8.163557 7.428366 5.827391 7.213689 5.983633 4.611360 3.826667 6.613017 4.795813 6.128636 1.520238 0.000000 5.327476 8.735437 9.505863 2.653372 6.181250 2.444968 3.300067 5.063480 7.019190 1.104466 2.173013 2.189778 4.108072 4.943032 2.785116 2.146868 5.052481 6.532063 6.191756 6.948885 7.634178 7.984772 8.315542 6.179283 6.965658 0.000000 6.601976 8.420497 10.687637 2.131381 6.260690 4.486343 3.963649 6.888972 8.599300 2.184527 1.111444 2.769894 2.914944 4.331376 4.175203 3.470636 4.837393 6.980867 7.154333 8.140765 7.933399 8.948765 8.883320 8.028939 9.069801 2.530974 0.000000 6.139053 6.982042 9.334231 2.121308 5.272783 4.048139 2.643277 6.059855 7.662069 2.175049 1.111133 2.788446 2.625106 3.794881 4.261823 2.726936 3.787804 5.826500 6.153547 7.039065 6.567263 7.639551 7.458233 7.217904 8.428803 3.089110 1.811706 0.000000 7.657835 9.809803 10.938062 4.043852 7.834818 4.272847 4.167566 6.835175 8.945845 2.174580 2.685029 1.108821 5.131755 6.376357 2.178257 3.479726 6.461626 8.202794 8.104769 8.763476 9.053691 9.551645 9.714633 8.069427 8.882191 2.565256 2.445152 3.020617 0.000000 7.269270 8.720233 9.611254 4.136823 7.157937 3.748379 2.987778 5.942453 8.018902 2.182785 2.805124 1.108061 5.108139 6.141680 2.185551 2.735531 5.824711 7.309866 7.263686 7.754976 7.956742 8.355637 8.480918 7.205861 8.141427 3.093168 3.161928 2.594167 1.780188 0.000000 5.858121 5.815835 9.477625 2.127739 4.140661 5.332381 3.887014 6.853977 7.894648 3.931906 2.545491 4.923844 1.112627 2.191338 6.356175 4.188763 2.716265 5.117456 5.832372 6.992935 5.855279 7.516426 7.043372 7.808024 9.152262 4.529924 2.982925 2.215283 5.051107 4.804325 0.000000 5.832075 6.882714 10.475997 2.122506 4.639905 5.813722 5.021217 7.491169 8.469575 4.383025 3.023758 5.546902 1.109552 2.190284 6.898968 4.927251 3.478883 5.822584 6.383746 7.688500 6.808755 8.428148 8.065625 8.361792 9.583712 4.567602 3.067860 3.318553 5.478727 5.758560 1.801347 0.000000 3.549075 5.606003 8.614471 2.608682 2.645492 5.104217 4.690945 5.985784 6.435974 4.819893 4.051922 6.314595 2.167990 1.104729 7.363189 4.658109 2.159744 3.834573 4.250773 5.649679 5.053016 6.510899 6.279796 6.571505 7.793016 4.850858 4.637657 4.409431 6.639372 6.573125 3.095392 2.558741 0.000000 4.958958 4.770285 9.042545 3.390493 2.736994 6.302502 5.248403 7.108694 7.424634 5.686947 4.580435 7.009353 2.178672 1.106569 8.259490 5.556315 2.178136 4.099207 5.014672 6.376380 4.934622 6.906809 6.311198 7.720955 9.076358 5.985676 5.093419 4.561626 7.261752 7.030842 2.582436 2.477118 1.788378 0.000000 8.411735 10.902334 10.687396 5.941884 9.092590 4.388424 4.806468 6.563950 8.869723 3.552190 4.728132 2.192782 7.179720 8.172641 1.105390 4.119944 7.894025 9.096343 8.712976 8.995347 9.833042 9.738418 10.161976 7.753802 8.264963 3.808958 4.838292 4.922078 2.519100 2.521423 7.098121 7.717005 8.364657 9.158690 0.000000 7.292826 10.685590 10.432352 5.154928 8.430675 3.476983 4.614364 5.875216 8.149633 2.865616 4.231678 2.196853 6.553096 7.448301 1.105580 3.560681 7.329072 8.509950 7.984010 8.379328 9.453482 9.336197 9.859295 7.002532 7.425940 2.605798 4.347285 4.800371 2.536546 3.109685 6.749053 7.016115 7.419925 8.491913 1.789695 0.000000 6.871386 9.697185 9.020327 5.230261 7.803660 2.787971 3.582883 4.788104 7.103587 2.870611 4.314673 2.200857 6.539874 7.250575 1.103935 2.830295 6.775007 7.648411 7.119444 7.306459 8.405956 8.099404 8.641182 5.967346 6.498445 3.120019 4.795253 4.553444 3.107080 2.559786 6.574806 7.242866 7.359822 8.299097 1.789041 1.780183 0.000000 3.257042 4.582167 6.728667 2.571044 2.141543 3.555508 2.472399 4.152429 4.917682 3.748954 3.403848 5.072568 2.725579 2.179058 6.013338 2.927536 1.102690 2.561939 2.921484 4.046842 3.601024 4.749351 4.594910 4.945068 6.354294 4.205838 4.423975 3.354422 5.738927 5.043816 2.983368 3.778018 2.539250 3.098096 6.963064 6.366460 5.746176 0.000000 4.692506 3.377115 7.180950 3.473279 2.121432 5.195651 3.515777 5.646090 6.085484 4.940983 4.165436 6.058200 2.840091 2.195972 7.209598 4.312823 1.107559 2.816040 3.856378 4.923334 3.298371 5.179086 4.520910 6.358451 7.843237 5.586737 5.049026 3.718792 6.600910 5.778155 2.592699 3.815467 3.095965 2.514491 8.034121 7.707891 7.020000 1.800923 0.000000 3.706907 7.321050 6.270693 4.330736 5.143672 1.016134 2.485403 1.660787 3.848520 3.333435 4.396284 4.197327 5.462502 5.427140 4.141974 2.013009 4.628102 4.723369 3.885870 4.058664 5.625369 5.089311 5.807325 2.871676 3.819208 3.442158 5.349239 4.683499 5.198644 4.452014 5.778777 6.368722 5.320000 6.485785 5.117363 4.346057 3.398279 3.539010 5.167120 0.000000 6.042731 3.148886 3.128120 8.062031 4.617610 7.488099 6.348172 5.831338 4.647059 8.668149 8.630665 9.577563 7.883031 6.852599 10.128175 7.314635 5.426891 3.453448 3.920034 3.457885 2.175875 2.175886 1.091386 5.677442 6.940751 9.248028 9.701979 8.184623 10.490326 9.160846 7.749620 8.878251 7.209911 7.057340 10.884581 10.709976 9.407799 5.507766 5.191775 6.733483 0.000000 4.010822 6.950718 3.098400 7.910287 5.679092 5.746544 6.324312 3.214685 1.023345 7.920172 8.559691 8.935608 8.466909 7.544168 8.876632 6.512516 6.425324 4.499056 3.249009 2.107862 4.834230 2.809651 4.160377 2.073750 2.563177 7.972070 9.600252 8.682096 9.934846 9.015039 8.857113 9.386973 7.251133 8.234474 9.775136 9.034877 7.995453 5.873975 6.970321 4.792217 4.915748 0.000000 4.304871 9.195181 5.871204 7.617099 7.061956 4.665180 6.318680 2.880954 3.041629 7.029697 8.069391 7.897101 8.623643 8.099162 7.423035 5.910749 7.328888 6.276213 4.868519 4.348611 7.090469 5.497054 6.775324 2.148358 1.105579 6.729600 8.938319 8.506859 8.823189 8.296589 9.185931 9.411753 7.596483 9.030152 8.311896 7.261534 6.587244 6.474070 8.078657 3.946613 7.666888 3.152578 0.000000 5.128594 8.981563 4.576567 8.683807 7.417537 5.743869 6.943250 3.339755 2.596003 8.143834 9.119536 8.944292 9.546174 8.881301 8.502567 6.831033 7.875544 6.362293 4.999111 4.016795 6.846303 4.798500 6.192490 2.204479 1.103423 8.035564 10.084092 9.376497 9.954424 9.156018 9.983629 10.433391 8.504304 9.729473 9.318595 8.521372 7.550940 7.099216 8.479447 4.840526 6.913223 2.253146 1.792132 0.000000 5.365218 9.327096 5.368997 8.027387 7.612391 4.636832 6.057253 2.651923 3.297525 7.036302 8.206352 7.617799 9.075133 8.691662 6.984515 5.799729 7.722695 6.673406 5.366941 4.566906 7.249601 5.417603 6.727313 2.148299 1.101138 6.934301 9.118299 8.480223 8.634656 7.854156 9.451119 9.968567 8.390341 9.653926 7.723339 7.009557 5.996811 6.781690 8.280240 3.819937 7.481854 3.478187 1.781668 1.798989 0.000000 0.0990434 0.0717873 0.0537892 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 281 281 281 281 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17578 NPrTT= 86860 LenC2= 15431 LenP2D= 46967. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 293 RedAO= T EigKep= 4.01D-04 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 286 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1085.00951878271 -1084.51922673083 0.490292051878 -1085.08863586618 -0.569409135353 -1085.30470190886 -0.216066042681 -1085.44565948367 -0.140957574808 -1085.47905089639 -0.033391412722 -1085.48337764695 -0.004326750558 -1085.48437537284 -0.000997725892 -1085.48442399625 -0.000048623405 -1085.48443489840 -0.000010902150 -1085.48443775466 -0.000002856267 -1085.48443839287 -0.000000638207 -1085.48443848257 -0.000000089693 -1085.48443849108 -0.000000008516 -1085.48443849213 -0.000000001044 -1085.48443849225 -0.000000000126 -1085.48443849232 -0.000000000074 -1085.48443849230 0.000000000021 -1085.48443849 18 1.058061920713e+03 -6.630981055572e+03 2.432895957908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 279703 IEndB= 279703 NGot= 939524096 MDV= 939347176 LenX= 939347176 LenY= 939260886 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. 1.69343103e-01 -4.65825560e-01 1.12998133e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 53 53 53 8 8 8 8 8 7 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 0.002005510 0.002568574 0.004432522 0.004864469 -0.014124643 -0.003182492 -0.009678308 0.007713583 -0.003545540 -0.014826278 0.024494422 0.009860730 -0.015406296 -0.018985721 0.026416292 -0.004725283 0.012862897 0.025168973 -0.004515590 -0.004211142 -0.044273873 0.031282010 -0.008147616 -0.036875801 -0.005166758 0.008423209 0.009451032 -0.003850520 0.004865044 0.011280997 0.011365920 0.008640582 -0.009300278 0.003499827 -0.005851453 -0.005561774 -0.010916520 -0.016079479 0.002476282 -0.002920335 0.003818742 0.006758679 -0.001139840 0.002342432 0.001777005 0.014656368 -0.016622793 0.022784672 0.029051299 0.005900459 -0.014133415 0.011794089 -0.005648392 0.001432585 0.004572802 0.001266666 0.006240986 -0.000246856 0.015345436 -0.002854669 -0.008950476 0.000751074 -0.007172533 -0.002136147 -0.009333408 -0.008405786 -0.007414078 -0.007432748 -0.010050760 -0.024256455 0.005735518 0.026241712 -0.004392499 0.004726572 0.002945228 -0.001427536 0.001333360 0.004517643 0.010584616 -0.003743716 0.004405451 0.003199897 -0.003002396 -0.010748161 0.002747623 -0.005866988 0.004251122 -0.000707282 -0.003653270 -0.006418371 0.001435322 -0.005417811 -0.011223284 0.007223853 -0.008463559 0.004382756 0.000754573 0.002325710 0.005729111 -0.000846311 -0.006434867 -0.002290594 0.006067540 0.001537283 -0.001791709 -0.000566393 0.003947221 0.006276416 -0.003588075 0.005082758 -0.003614222 0.003371234 0.007341192 0.001479143 -0.001022260 -0.003197669 -0.009924736 -0.008658358 0.005483154 -0.008064069 -0.001303374 -0.001179367 -0.001884024 -0.004459815 0.005329174 0.003249521 0.000413939 0.002265666 0.008500360 -0.007712621 0.000898769 0.002790211 0.001943375 0.002397543 -0.001533339 0.044273873 0.010543786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.52163144625 -1085.52168366324 -0.000052216985 -1085.52168321854 0.000000444699 -1085.52168379565 -0.000000577110 -1085.52168381454 -0.000000018892 -1085.52168381927 -0.000000004733 -1085.52168381985 -0.000000000580 -1085.52168381997 -0.000000000120 -1085.52168381992 0.000000000048 -1085.52168382 9 1.056559190154e+03 -6.857383212059e+03 2.547559802348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 279703 IEndB= 279703 NGot= 939524096 MDV= 939347176 LenX= 939347176 LenY= 939260886 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786100 -18.769182 -18.764931 -18.753761 -18.734611 -14.065555 -10.038578 -10.008188 -9.994388 -9.991875 -9.982430 -9.978223 -9.975125 -9.946145 -9.942618 -9.940774 -9.937403 -9.923486 -9.905042 -9.896442 -9.894681 -9.875207 -0.983933 -0.978344 -0.967200 -0.923350 -0.900391 -0.889380 -0.813716 -0.736643 -0.734885 -0.729054 -0.705141 -0.694799 -0.658603 -0.654793 -0.646489 -0.642335 -0.609949 -0.586513 -0.577579 -0.559946 -0.552351 -0.547895 -0.526108 -0.506653 -0.499836 -0.475027 -0.461126 -0.451828 -0.443230 -0.440403 -0.425887 -0.420701 -0.414204 -0.403453 -0.396819 -0.396030 -0.393948 -0.385943 -0.380027 -0.374232 -0.371703 -0.360293 -0.351241 -0.347687 -0.344952 -0.340019 -0.336310 -0.334888 -0.328014 -0.310803 -0.303837 -0.301441 -0.296908 -0.289370 -0.284954 -0.280508 -0.278359 -0.265771 -0.258636 -0.253497 -0.247138 -0.245244 -0.242211 -0.241057 -0.236577 -0.227935 -0.220727 -0.217512 -0.202443 -0.197879 -0.108472 -0.080374 -0.073227 -0.066935 -0.061278 -0.048188 -0.024297 0.001965 0.023552 0.032200 0.037674 0.038605 0.041637 0.047578 0.049158 0.055998 0.059342 0.065220 0.070253 0.082598 0.092606 0.102671 0.103557 0.111260 0.115614 0.123559 0.128530 0.136081 0.142327 0.145109 0.147493 0.152366 0.156128 0.156999 0.162910 0.165162 0.169317 0.174366 0.176831 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.03797 0.96445 1.00593 1.06846 0.74462 0.74399 0.79697 0.38034 0.03379 0.04095 0.01564 1.03640 0.96055 1.06467 0.74671 1.01179 0.83451 0.36884 0.74720 0.03407 0.01090 0.03175 1.03712 0.96422 0.92513 0.92619 0.97448 0.64173 0.61720 0.71139 0.02110 0.02344 0.02681 1.13237 0.85941 0.94060 0.92102 1.19792 1.00111 1.21528 0.38772 0.22889 0.39942 1.13234 0.85937 0.94225 0.91971 0.96960 1.20514 1.25175 0.19248 0.37210 0.42790 1.13230 0.85941 0.94657 0.89059 1.10921 1.14099 1.21358 0.30037 0.37999 0.46146 1.13251 0.85918 0.97136 0.86140 1.22150 1.11923 1.03969 0.39744 0.37513 0.29782 1.13237 0.85937 0.95703 0.86325 1.06134 1.29495 1.06534 0.20741 0.44114 0.38748 1.15915 0.83110 0.82325 0.74146 0.99334 0.96709 1.15904 0.18454 0.15558 0.46911 1.17429 0.81403 0.72851 0.58079 0.84794 0.87328 0.91900 0.04681 0.00449 0.14610 1.17443 0.81413 0.74430 0.63034 0.84694 0.86766 0.86381 0.13326 0.08255 0.14017 1.17431 0.81425 0.72407 0.63120 0.88215 0.86824 0.89907 0.15594 0.07713 0.16338 1.17443 0.81419 0.74495 0.61048 0.90583 0.71841 0.95230 0.10378 0.04664 0.17337 1.17426 0.81417 0.72753 0.62516 0.85197 0.91954 0.90658 0.05503 0.16968 0.16185 1.17424 0.81436 0.72409 0.69159 0.92832 0.85751 0.92020 0.23289 0.12743 0.22191 1.17469 0.81391 0.80668 0.26135 0.88417 0.75338 0.77782 0.11522 0.11520 0.12039 1.17446 0.81404 0.74721 0.65741 0.65776 0.98764 0.92162 0.00391 0.19700 0.13368 1.17440 0.81393 0.76843 0.29655 0.83460 0.84999 0.85764 0.06144 -0.13391 -0.15198 1.17452 0.81379 0.73685 0.77666 0.83179 0.89480 0.79928 0.25544 0.23442 0.11390 1.17433 0.81406 0.75678 0.31417 0.88011 0.82459 0.87738 -0.08935 -0.04658 -0.27286 1.17453 0.81390 0.74016 0.75638 0.86712 0.80202 0.85898 0.25120 0.13064 0.16759 1.17453 0.81388 0.74018 0.74529 0.81535 0.86507 0.84501 0.20052 0.21900 0.15086 1.17438 0.81404 0.75836 0.50393 0.84733 0.87850 0.89526 0.13488 -0.08137 0.19386 1.17459 0.81413 0.79724 0.24652 0.84018 0.88375 0.73770 0.03283 0.07307 0.12498 1.17418 0.81433 0.72685 0.71764 0.93437 0.87649 0.93287 0.20851 0.15627 0.22222 0.51050 0.24343 0.51550 0.29547 0.51145 0.28714 0.51374 0.28743 0.51206 0.27064 0.51396 0.30952 0.51570 0.27524 0.50864 0.24938 0.51036 0.27828 0.51104 0.27948 0.51039 0.27744 0.51053 0.24905 0.51017 0.19792 0.51506 0.26999 0.43936 0.15147 0.51054 0.21438 0.48832 0.18471 0.50145 0.23210 0.50932 0.26744 0.50320 0.23136 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 43 44 45 I I I O O O O O N 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 0.166892 0.152614 0.131190 -0.283749 -0.272645 -0.434453 -0.275274 -0.269686 -0.483673 -0.135253 -0.297590 -0.389734 -0.244378 -0.405773 -0.692541 0.177181 -0.294743 0.628916 -0.631449 0.767383 -0.562513 -0.569668 -0.119171 0.274994 -0.763719 0.246074 0.189032 0.201411 0.198827 0.217300 0.176516 0.209052 0.241977 0.211358 0.209489 0.212171 0.240411 0.291918 0.214953 0.409165 0.275082 0.326977 0.266453 0.223241 0.265434 0.00000 -6.65149988e-01 7.46975269e-01 2.87774703e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6906 1.8986 0.7315 2.6454 -166.6755 -174.7091 -192.5758 -21.0353 -0.1923 7.6776 11.3113 3.2777 -14.5890 -21.0353 -0.1923 7.6776 274.5428 166.6282 69.2976 64.2010 86.6772 4.0083 64.7950 52.1800 14.0673 -22.2651 -9827.1285 -5746.4507 -2534.4495 -365.8269 -835.0094 -407.4726 -96.4406 -832.8772 -195.7842 -2580.9725 -2129.1306 -1391.2746 -80.9197 -265.2847 -63.4303 0 -1085.5216838 5.519E-9 2.119E-5 8.4096832,2.4369006,-10.8465838,-15.6392143,-0.1429607,5.7081296 C01 [X(C16H20I3N1O5)] -0.66515 0.7469753 0.2877747 @ -0.000005073 0.000002090 0.000000669 0.000002541 0.000000499 -0.000007651 0.000000692 0.000006410 -0.000007457 0.000025002 -0.000019629 -0.000027131 -0.000003036 0.000001864 0.000043074 -0.000060629 0.000010455 -0.000007958 -0.000008944 -0.000004726 -0.000015946 -0.000057961 0.000031407 0.000021044 -0.000027686 -0.000048339 0.000011369 -0.000006639 0.000039831 -0.000009886 -0.000018548 -0.000036922 0.000013624 -0.000000423 0.000000103 0.000011748 0.000019041 0.000035256 -0.000006634 -0.000014564 -0.000011932 0.000017804 0.000002511 -0.000002912 0.000015088 0.000027031 -0.000012378 0.000030711 0.000008490 0.000020957 -0.000043721 -0.000012605 -0.000040900 -0.000061540 -0.000024407 0.000012109 -0.000037281 0.000015427 0.000052820 0.000027345 0.000009648 0.000044317 0.000018599 0.000010522 -0.000048737 -0.000009087 -0.000002646 0.000019424 -0.000006841 0.000077555 -0.000025300 -0.000027636 0.000005036 0.000006093 0.000031794 -0.000001377 -0.000007238 0.000009229 -0.000011506 0.000002604 0.000003799 0.000002116 0.000001001 0.000010236 -0.000007134 0.000001929 0.000006544 0.000000007 0.000004374 0.000012979 -0.000002677 -0.000006250 0.000010244 -0.000014453 0.000008105 0.000005692 -0.000007059 -0.000007136 -0.000011336 0.000008864 0.000003419 -0.000013149 -0.000002281 -0.000002075 0.000014289 -0.000003252 -0.000005102 0.000004199 0.000006666 -0.000000200 0.000004662 -0.000004561 -0.000010123 0.000004004 -0.000000375 0.000006132 0.000009520 0.000067726 -0.000023974 0.000012401 0.000006514 0.000003185 -0.000006426 0.000008479 0.000001776 -0.000019081 -0.000005019 0.000001979 -0.000015621 0.000004745 -0.000003529 -0.000011333 -0.000005755 -0.000000738 -0.000004954 666.8883100000004 AuxInfo=1/0/N:15,25,12,14,13,17,23,11,24,10,22,21,19,20,18,16,3,2,1,9,8,6,7,4,5/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,23.1/rA:45IIIOOOO1O1NCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4s10;s10;s4;s13;s12;s6s7s10;s5s14;s5;s1s18;s9s19;s2s18;s3s20;s21s22;s8s9;s24;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s6;s23;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000057972 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H20I3NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 666.8883100000004 0 1 AuxInfo=1/0/N:15,25,12,14,13,17,23,11,24,10,22,21,19,20,18,16,3,2,1,9,8,6,7,4,5/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,23.1/rA:45IIIOOOO1O1NCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4s10;s10;s4;s13;s12;s6s7s10;s5s14;s5;s1s18;s9s19;s2s18;s3s20;s21s22;s8s9;s24;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s6;s23;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-332.inp" -scrdir="/scratch/" chk=000057972-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 000057972 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 45 127 127 127 16 16 16 16 16 14 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 5 0 0 0 0 0 2 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 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| 0.001118 0.000138 0.122284 0.025766 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.003624e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2167.7424838200 293 665 293 92 92 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 45 45 45 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 0 0 0 666.8883100000004 AuxInfo=1/0/N:15,25,12,14,13,17,23,11,24,10,22,21,19,20,18,16,3,2,1,9,8,6,7,4,5/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,23.1/rA:45IIIOOOO1O1NCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4s10;s10;s4;s13;s12;s6s7s10;s5s14;s5;s1s18;s9s19;s2s18;s3s20;s21s22;s8s9;s24;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s6;s23;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.112322 0.000000 6.202000 6.114355 0.000000 4.641376 6.781684 9.137086 0.000000 3.218004 3.247209 6.378313 4.247892 0.000000 4.083535 7.733939 7.245525 3.707797 5.396046 0.000000 4.730031 6.147582 6.910760 3.187371 4.486424 2.322187 0.000000 3.485015 7.049790 4.829462 5.608216 5.173392 2.665933 3.612390 0.000000 3.335773 6.408508 3.285954 6.939074 4.940186 4.799804 5.306361 2.326885 0.000000 5.494695 8.101630 9.105425 2.425054 5.848326 2.417576 2.467329 4.957297 6.924303 0.000000 5.720350 7.510559 9.577891 1.468086 5.353599 3.618637 2.894210 5.880255 7.550984 1.537146 0.000000 6.932022 9.140916 9.885300 3.814037 7.209320 3.327835 3.235652 5.806779 7.950028 1.558995 2.541130 0.000000 5.130736 6.067432 9.433674 1.471490 3.823952 4.989577 3.999215 6.535199 7.526694 3.760926 2.480353 4.996571 0.000000 4.184461 4.987448 8.527708 2.427040 2.456551 5.208138 4.295119 6.146799 6.679417 4.670502 3.698645 6.054393 1.537878 0.000000 7.331848 10.116542 9.961242 5.018275 8.129229 3.343516 3.981504 5.664607 7.956831 2.597914 3.934157 1.543072 6.328350 7.238918 0.000000 4.567419 7.138423 7.585202 2.853044 5.012792 1.375322 1.259614 3.545850 5.506257 1.531134 2.496636 2.539837 4.045882 4.499931 3.137794 0.000000 3.697755 3.908254 7.100513 2.944260 1.507955 4.644760 3.426409 5.114579 5.539026 4.595899 3.934656 5.906810 2.509988 1.526814 6.972287 3.957739 0.000000 3.071376 3.093141 4.984907 5.042813 1.393678 5.222620 4.394168 4.361982 3.794868 6.160976 5.964794 7.425084 4.897121 3.698472 8.152573 5.031240 2.426379 0.000000 2.137590 4.428148 4.447120 5.234404 2.452341 4.539457 4.325079 3.228235 2.490742 5.977925 6.115052 7.247052 5.459686 4.390834 7.729780 4.722625 3.240955 1.424612 0.000000 3.116272 4.979704 3.120172 6.369153 3.755315 4.924803 4.836139 2.877161 1.429547 6.703492 7.063086 7.803987 6.714733 5.744845 8.075670 5.288733 4.484003 2.481494 1.422394 0.000000 4.400337 2.139831 4.411146 6.134455 2.444178 6.208157 5.062895 5.087228 4.269071 7.125606 6.901045 8.240365 5.858669 4.720830 8.971518 5.924786 3.359835 1.419206 2.441787 2.839981 0.000000 4.431905 4.412224 2.151608 7.241112 4.227797 5.962694 5.439304 3.915484 2.472627 7.587676 7.848699 8.573442 7.414420 6.418778 8.900215 6.137562 5.019465 2.834139 2.438888 1.422134 2.430241 0.000000 4.954360 3.086567 3.078046 7.164964 3.738110 6.556293 5.573055 4.927218 3.770786 7.804692 7.805034 8.803768 7.068691 6.010421 9.345245 6.448766 4.587196 2.466460 2.828836 2.470265 1.410249 1.408256 0.000000 3.536445 7.270437 4.196439 6.595509 5.517012 3.841533 4.791665 1.263604 1.392558 6.154937 7.020519 7.054092 7.427705 6.833302 6.862777 4.768318 5.780120 4.539640 3.221528 2.496576 5.174647 3.561527 4.798067 0.000000 4.552787 8.732664 4.936729 7.757190 6.932056 4.687098 6.042860 2.443101 2.461375 7.098029 8.129636 7.883951 8.707030 8.163558 7.428367 5.827392 7.213689 5.983633 4.611360 3.826667 6.613017 4.795813 6.128636 1.520238 0.000000 5.327476 8.735438 9.505863 2.653372 6.181250 2.444969 3.300067 5.063480 7.019190 1.104466 2.173013 2.189778 4.108072 4.943032 2.785117 2.146868 5.052481 6.532063 6.191756 6.948886 7.634178 7.984772 8.315543 6.179283 6.965658 0.000000 6.601976 8.420498 10.687638 2.131381 6.260690 4.486344 3.963650 6.888973 8.599301 2.184528 1.111445 2.769894 2.914944 4.331376 4.175204 3.470637 4.837393 6.980867 7.154333 8.140766 7.933398 8.948766 8.883321 8.028939 9.069802 2.530974 0.000000 6.139054 6.982043 9.334231 2.121308 5.272783 4.048139 2.643277 6.059855 7.662069 2.175049 1.111133 2.788446 2.625107 3.794881 4.261823 2.726936 3.787804 5.826500 6.153547 7.039065 6.567263 7.639551 7.458234 7.217904 8.428804 3.089110 1.811707 0.000000 7.657836 9.809803 10.938063 4.043853 7.834818 4.272847 4.167566 6.835175 8.945845 2.174581 2.685029 1.108822 5.131755 6.376357 2.178257 3.479726 6.461626 8.202795 8.104769 8.763477 9.053691 9.551645 9.714634 8.069428 8.882192 2.565256 2.445152 3.020617 0.000000 7.269271 8.720233 9.611254 4.136823 7.157937 3.748380 2.987778 5.942453 8.018902 2.182785 2.805123 1.108061 5.108139 6.141679 2.185551 2.735531 5.824711 7.309867 7.263686 7.754977 7.956742 8.355637 8.480919 7.205861 8.141428 3.093168 3.161929 2.594167 1.780187 0.000000 5.858121 5.815836 9.477625 2.127739 4.140661 5.332382 3.887014 6.853977 7.894649 3.931907 2.545492 4.923844 1.112627 2.191338 6.356175 4.188763 2.716266 5.117457 5.832372 6.992936 5.855279 7.516426 7.043373 7.808024 9.152263 4.529925 2.982925 2.215283 5.051107 4.804325 0.000000 5.832076 6.882714 10.475997 2.122507 4.639906 5.813722 5.021217 7.491169 8.469575 4.383026 3.023758 5.546902 1.109552 2.190284 6.898969 4.927251 3.478883 5.822585 6.383746 7.688501 6.808755 8.428148 8.065625 8.361793 9.583713 4.567603 3.067861 3.318553 5.478728 5.758561 1.801348 0.000000 3.549074 5.606003 8.614471 2.608682 2.645492 5.104216 4.690945 5.985784 6.435974 4.819893 4.051922 6.314595 2.167990 1.104729 7.363189 4.658109 2.159744 3.834572 4.250772 5.649679 5.053016 6.510898 6.279796 6.571505 7.793016 4.850858 4.637657 4.409432 6.639372 6.573125 3.095393 2.558741 0.000000 4.958959 4.770285 9.042545 3.390493 2.736995 6.302502 5.248403 7.108694 7.424635 5.686947 4.580435 7.009353 2.178672 1.106569 8.259490 5.556315 2.178136 4.099207 5.014672 6.376381 4.934622 6.906809 6.311199 7.720956 9.076358 5.985677 5.093419 4.561627 7.261752 7.030842 2.582436 2.477118 1.788379 0.000000 8.411736 10.902333 10.687395 5.941884 9.092590 4.388424 4.806467 6.563950 8.869724 3.552190 4.728131 2.192781 7.179720 8.172641 1.105389 4.119944 7.894025 9.096343 8.712976 8.995347 9.833041 9.738417 10.161976 7.753802 8.264963 3.808958 4.838292 4.922078 2.519100 2.521423 7.098120 7.717005 8.364656 9.158690 0.000000 7.292826 10.685591 10.432352 5.154928 8.430675 3.476983 4.614364 5.875216 8.149633 2.865616 4.231677 2.196853 6.553096 7.448301 1.105580 3.560681 7.329072 8.509950 7.984010 8.379328 9.453481 9.336196 9.859295 7.002532 7.425940 2.605797 4.347285 4.800371 2.536547 3.109685 6.749053 7.016115 7.419924 8.491913 1.789696 0.000000 6.871387 9.697185 9.020327 5.230261 7.803661 2.787972 3.582884 4.788105 7.103588 2.870611 4.314673 2.200857 6.539874 7.250575 1.103935 2.830295 6.775007 7.648411 7.119445 7.306460 8.405956 8.099405 8.641182 5.967346 6.498446 3.120019 4.795254 4.553444 3.107080 2.559787 6.574807 7.242866 7.359822 8.299097 1.789040 1.780183 0.000000 3.257042 4.582167 6.728667 2.571043 2.141543 3.555508 2.472399 4.152429 4.917682 3.748954 3.403848 5.072568 2.725579 2.179057 6.013339 2.927537 1.102690 2.561939 2.921484 4.046843 3.601024 4.749351 4.594910 4.945069 6.354295 4.205838 4.423976 3.354422 5.738927 5.043817 2.983368 3.778018 2.539249 3.098096 6.963064 6.366460 5.746176 0.000000 4.692506 3.377115 7.180950 3.473279 2.121432 5.195651 3.515777 5.646089 6.085484 4.940983 4.165437 6.058200 2.840091 2.195972 7.209599 4.312823 1.107559 2.816040 3.856378 4.923334 3.298370 5.179086 4.520910 6.358451 7.843238 5.586737 5.049027 3.718793 6.600910 5.778155 2.592700 3.815467 3.095965 2.514491 8.034121 7.707891 7.020001 1.800922 0.000000 3.706908 7.321050 6.270694 4.330735 5.143672 1.016133 2.485402 1.660787 3.848520 3.333435 4.396283 4.197327 5.462502 5.427140 4.141974 2.013009 4.628102 4.723369 3.885870 4.058665 5.625369 5.089310 5.807326 2.871677 3.819209 3.442159 5.349239 4.683499 5.198644 4.452014 5.778777 6.368722 5.319999 6.485786 5.117363 4.346057 3.398279 3.539011 5.167120 0.000000 6.042731 3.148885 3.128121 8.062030 4.617610 7.488099 6.348172 5.831337 4.647059 8.668149 8.630664 9.577563 7.883031 6.852599 10.128175 7.314634 5.426891 3.453448 3.920034 3.457885 2.175875 2.175886 1.091386 5.677443 6.940751 9.248028 9.701979 8.184623 10.490326 9.160846 7.749620 8.878251 7.209911 7.057339 10.884580 10.709976 9.407799 5.507766 5.191775 6.733483 0.000000 4.010822 6.950718 3.098400 7.910286 5.679092 5.746544 6.324312 3.214685 1.023345 7.920172 8.559690 8.935609 8.466909 7.544169 8.876633 6.512516 6.425325 4.499056 3.249009 2.107862 4.834231 2.809651 4.160377 2.073750 2.563177 7.972071 9.600253 8.682096 9.934847 9.015040 8.857114 9.386973 7.251133 8.234474 9.775136 9.034876 7.995453 5.873976 6.970321 4.792217 4.915749 0.000000 4.304871 9.195181 5.871204 7.617098 7.061956 4.665180 6.318680 2.880954 3.041629 7.029697 8.069390 7.897101 8.623642 8.099162 7.423035 5.910749 7.328887 6.276213 4.868519 4.348611 7.090469 5.497054 6.775324 2.148357 1.105579 6.729600 8.938319 8.506858 8.823189 8.296589 9.185931 9.411753 7.596482 9.030152 8.311896 7.261533 6.587244 6.474070 8.078657 3.946614 7.666888 3.152578 0.000000 5.128595 8.981564 4.576567 8.683806 7.417537 5.743869 6.943250 3.339755 2.596004 8.143834 9.119535 8.944292 9.546174 8.881301 8.502567 6.831033 7.875544 6.362293 4.999111 4.016795 6.846303 4.798500 6.192491 2.204479 1.103422 8.035564 10.084093 9.376497 9.954424 9.156018 9.983629 10.433391 8.504304 9.729473 9.318595 8.521371 7.550940 7.099216 8.479448 4.840527 6.913223 2.253146 1.792132 0.000000 5.365219 9.327096 5.368996 8.027387 7.612390 4.636832 6.057253 2.651923 3.297525 7.036302 8.206351 7.617799 9.075133 8.691662 6.984515 5.799729 7.722695 6.673406 5.366941 4.566905 7.249600 5.417603 6.727313 2.148299 1.101138 6.934301 9.118300 8.480223 8.634657 7.854156 9.451119 9.968567 8.390341 9.653926 7.723339 7.009557 5.996812 6.781690 8.280240 3.819937 7.481854 3.478187 1.781669 1.798989 0.000000 C16H20I3NO5 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 0 0 0 666.8883100000004 AuxInfo=1/0/N:15,25,12,14,13,17,23,11,24,10,22,21,19,20,18,16,3,2,1,9,8,6,7,4,5/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,23.1/rA:45IIIOOOO1O1NCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4s10;s10;s4;s13;s12;s6s7s10;s5s14;s5;s1s18;s9s19;s2s18;s3s20;s21s22;s8s9;s24;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s6;s23;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0990434 0.0717873 0.0537892 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= 17578 NPrTT= 86860 LenC2= 15431 LenP2D= 46967. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 293 RedAO= T EigKep= 4.01D-04 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 285 285 285 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1085.08524072705 -1084.53054236102 0.554698366039 -1085.12966785438 -0.599125493367 -1085.35301199254 -0.223344138162 -1085.47310865996 -0.120096667411 -1085.51539373130 -0.042285071345 -1085.52025641015 -0.004862678853 -1085.52125298710 -0.000996576941 -1085.52138266093 -0.000129673832 -1085.52139265789 -0.000009996967 -1085.52139468175 -0.000002023859 -1085.52139487834 -0.000000196590 -1085.52139491492 -0.000000036579 -1085.52139492125 -0.000000006324 -1085.52139492364 -0.000000002396 -1085.52139492385 -0.000000000207 -1085.52139492388 -0.000000000030 -1085.52139492389 -0.000000000012 -1085.52139492 18 1.056559423257e+03 -6.857382179987e+03 2.547558877986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 280183 IEndB= 280183 NGot= 939524096 MDV= 939346696 LenX= 939346696 LenY= 939260406 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. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523349 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 5.48D+02 7.59D+00. AX will form 138 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.36D+02 1.91D+00. 135 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 6.17D-01 8.82D-02. 135 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 5.52D-04 2.66D-03. 95 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.13D-07 3.00D-05. 9 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.78D-11 4.62D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 6.92D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 650 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.468 -14.158 330.345 -42.324 -12.797 196.728 487.201 -18.462 561.563 -109.956 -51.153 352.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8441.800S 2017-05-23T08:12:04.000+02:00 -18.78612 -18.76919 -18.76491 -18.75377 -18.73460 -14.06556 -10.03857 -10.00819 -9.99439 -9.99188 -9.98244 -9.97821 -9.97513 -9.94615 -9.94263 -9.94079 -9.93741 -9.92348 -9.90505 -9.89645 -9.89469 -9.87521 -0.98393 -0.97834 -0.96722 -0.92336 -0.90039 -0.88938 -0.81372 -0.73665 -0.73489 -0.72906 -0.70515 -0.69480 -0.65861 -0.65480 -0.64650 -0.64234 -0.60996 -0.58652 -0.57759 -0.55995 -0.55235 -0.54790 -0.52612 -0.50666 -0.49984 -0.47503 -0.46113 -0.45183 -0.44323 -0.44041 -0.42589 -0.42070 -0.41421 -0.40346 -0.39682 -0.39604 -0.39396 -0.38595 -0.38002 -0.37423 -0.37171 -0.36030 -0.35124 -0.34769 -0.34496 -0.34003 -0.33632 -0.33489 -0.32802 -0.31081 -0.30385 -0.30145 -0.29691 -0.28938 -0.28496 -0.28051 -0.27836 -0.26577 -0.25864 -0.25349 -0.24713 -0.24525 -0.24220 -0.24106 -0.23657 -0.22795 -0.22072 -0.21752 -0.20244 -0.19789 -0.10848 -0.08038 -0.07324 -0.06694 -0.06129 -0.04818 -0.02429 0.00195 0.02351 0.03216 0.03765 0.03856 0.04165 0.04756 0.04912 0.05598 0.05936 0.06523 0.07025 0.08259 0.09261 0.10267 0.10355 0.11125 0.11563 0.12355 0.12852 0.13607 0.14231 0.14511 0.14748 0.15235 0.15613 0.15700 0.16290 0.16516 0.16931 0.17435 0.17683 0.17888 0.18296 0.18750 0.19158 0.19479 0.20600 0.20651 0.21281 0.21756 0.21868 0.22487 0.23215 0.23881 0.24452 0.25277 0.25942 0.26267 0.26585 0.28051 0.28269 0.29089 0.29508 0.29931 0.30725 0.30842 0.31106 0.32121 0.32535 0.33203 0.33588 0.33701 0.34644 0.35103 0.35472 0.35984 0.36505 0.36651 0.37014 0.37670 0.38767 0.39023 0.39860 0.39997 0.40379 0.40702 0.41711 0.42213 0.43295 0.43686 0.44340 0.45478 0.46606 0.47055 0.48047 0.48433 0.49184 0.50008 0.50586 0.51560 0.51996 0.53547 0.53857 0.54456 0.55098 0.56009 0.57282 0.58711 0.60689 0.60991 0.61630 0.64604 0.66440 0.68070 0.68772 0.74301 0.75198 0.76071 0.76737 0.77986 0.79357 0.79946 0.81604 0.82415 0.83626 0.84609 0.85301 0.85601 0.87699 0.88388 0.89206 0.90057 0.91213 0.92066 0.94522 0.94919 0.95412 0.96286 0.97502 0.98486 0.98837 1.00252 1.01995 1.03434 1.04506 1.05375 1.05569 1.07054 1.08360 1.08549 1.09334 1.09487 1.10661 1.12478 1.13593 1.14241 1.14866 1.16072 1.19299 1.19372 1.19909 1.20941 1.22868 1.25103 1.26545 1.29914 1.30549 1.32104 1.37547 1.40318 1.41969 1.45496 1.47721 1.67588 1.72620 1.76358 1.78164 1.81161 12.46749 13.58776 14.17980 22.25584 22.39318 22.42200 22.49567 22.51016 22.54354 22.55615 22.57705 22.58949 22.60434 22.63399 22.65418 22.65682 22.66636 22.68248 22.76378 31.48009 41.53316 41.53460 41.54714 41.56775 41.60281 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 43 44 45 I I I O O O O O N 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 0.166820 0.152553 0.131133 -0.283822 -0.272610 -0.434470 -0.275335 -0.269735 -0.483613 -0.135552 -0.297440 -0.389628 -0.244318 -0.405700 -0.692511 0.177352 -0.295023 0.628741 -0.631109 0.767296 -0.562297 -0.569629 -0.119223 0.275004 -0.763688 0.246131 0.189054 0.201378 0.198803 0.217283 0.176487 0.209051 0.241957 0.211379 0.209482 0.212160 0.240401 0.291879 0.214991 0.409158 0.275100 0.326995 0.266466 0.223232 0.265417 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 I I I O O O O O N C C C C C C C C C C C C C C C C 0.166820 0.152553 0.131133 -0.283822 -0.272610 -0.025312 -0.275335 -0.269735 -0.156618 0.110578 0.092992 0.026459 0.141220 0.047636 -0.030468 0.177352 0.211847 0.628741 -0.631109 0.767296 -0.562297 -0.569629 0.155877 0.275004 -0.008573 0.00000 5.07373183e-01 -8.38306535e-01 3.48288091e-01 3.01467607e+02 -1.41576739e+01 3.30344857e+02 -4.23240785e+01 -1.27965994e+01 1.96728385e+02 -7.9585 -5.4897 -0.0005 -0.0004 -0.0002 5.3715 13.7658 15.8115 22.2949 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7136 15.7332 22.1696 33.4345 43.8423 50.9355 60.4057 65.8757 73.7818 79.7960 85.4919 87.0665 88.8825 92.7122 103.9197 105.3935 130.8271 139.0327 149.2520 163.3382 172.3043 181.5061 192.7869 216.4540 224.9500 234.2028 236.5934 272.3713 289.5500 300.3190 328.7070 333.6921 379.3145 396.7473 408.6710 417.2688 486.6988 507.4554 527.3333 529.9001 554.7875 568.6525 593.1196 604.4932 634.2951 644.6615 696.3168 699.7126 735.5874 747.9246 766.9928 789.3890 821.2654 848.8056 866.6589 870.0617 918.2524 921.2434 942.3510 952.9346 979.0474 985.3367 994.6004 1015.3783 1030.4444 1041.5484 1043.4485 1067.9934 1077.7545 1099.0741 1108.7447 1111.8143 1119.4322 1146.9871 1183.3630 1202.2564 1209.3649 1220.9070 1226.1383 1242.4889 1250.6167 1274.4467 1278.5947 1302.1895 1307.5454 1317.6026 1331.9169 1335.8068 1340.9819 1388.1383 1388.8775 1394.1310 1395.8882 1398.6915 1406.8793 1444.3131 1455.5530 1460.5649 1464.7728 1469.6044 1470.4948 1474.0429 1476.7005 1482.1665 1483.9021 1520.0923 1541.2631 1617.8562 1640.0734 2933.0246 2941.6172 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