Gaussian 09 GINC-KIMIK2024 CBGUSER 000225642 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.31659999999977 0 1 AuxInfo=1/0/N:27,25,26,21,22,19,20,23,24,16,17,14,15,11,18,9,10,7,8,6,13,5,12,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,23.3,25.1,26.1/rA:44SO1O1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s7;s8s9;s6;s2s4s6;s3s4s11;s7;s8;s9;s10;s4;s14;s15;s16s19;s17s20;s18;s18;s23;s24;s25s26;s5;s6;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28932.inp" -scrdir="/scratch/" chk=000225642.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225642 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 5 6 12 13 12 13 18 7 8 28 11 12 29 9 14 10 15 10 16 17 13 30 31 19 32 20 33 21 34 22 35 23 24 21 36 22 37 38 39 25 40 26 41 27 42 27 43 44 1.8208 1.8131 1.1998 1.2026 1.4427 1.4412 1.4479 1.5116 1.5091 1.1108 1.5249 1.5281 1.1185 1.4306 1.3837 1.4306 1.3839 1.4709 1.3861 1.3863 1.5205 1.1087 1.112 1.4087 1.0882 1.4082 1.0888 1.4076 1.0874 1.4074 1.0875 1.4061 1.4059 1.394 1.0894 1.3941 1.0895 1.0896 1.0895 1.3961 1.0923 1.3963 1.0923 1.3984 1.0899 1.3982 1.0899 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 5 12 12 13 1 1 1 7 7 8 1 1 1 11 11 12 5 5 9 5 5 10 7 7 10 8 8 9 6 6 6 13 13 30 2 2 4 3 3 4 7 7 19 8 8 20 9 9 21 10 10 22 4 4 23 14 14 21 15 15 22 16 16 19 17 17 20 18 18 25 18 18 26 23 23 27 24 24 27 25 25 26 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 13 18 18 7 8 28 8 28 28 11 12 29 12 29 29 9 14 14 10 15 15 10 16 16 9 17 17 13 30 31 30 31 31 4 6 6 4 11 11 19 32 32 20 33 33 21 34 34 22 35 35 23 24 24 21 36 36 22 37 37 19 38 38 20 39 39 25 40 40 26 41 41 27 42 42 27 43 43 26 44 44 102.7812 111.7881 124.0626 124.1432 104.7896 111.0065 111.3855 103.488 112.7795 112.8586 112.0952 104.7843 110.6552 106.4412 112.6173 109.8485 109.856 129.2671 120.8761 109.9391 129.4125 120.6459 108.3623 120.4888 131.1479 108.3534 120.5857 131.0602 106.3542 112.5951 113.357 110.0178 109.5307 105.0026 125.0521 127.5206 107.4002 124.9938 127.1551 107.8491 118.2565 121.4788 120.2636 118.461 121.392 120.143 118.4033 121.1165 120.4801 118.4419 121.0906 120.4674 119.7185 119.7627 120.5188 120.985 119.1363 119.8785 120.9373 119.1973 119.8651 120.99 119.19 119.82 120.9266 119.2381 119.8353 119.2704 120.9071 119.8169 119.2625 120.9483 119.7815 120.6115 119.405 119.9834 120.6187 119.3938 119.9875 119.7174 120.1377 120.1449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 D125 D126 D127 6 6 6 5 5 5 13 13 18 18 12 12 18 18 12 12 13 13 1 1 8 8 28 28 1 1 7 7 28 28 1 1 1 12 12 12 29 29 29 1 1 11 11 29 29 5 5 14 14 5 5 9 9 5 5 15 15 5 5 10 10 7 7 16 16 7 7 10 10 8 8 9 9 6 6 30 30 31 31 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 4 4 24 24 4 4 23 23 14 14 36 36 15 15 37 37 18 18 40 40 18 18 41 41 23 23 42 42 24 24 43 43 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 5 5 5 6 6 6 12 12 12 12 13 13 13 13 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 13 13 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 8 28 11 12 29 2 6 2 6 3 11 3 11 23 24 23 24 9 14 9 14 9 14 10 15 10 15 10 15 13 30 31 13 30 31 13 30 31 2 4 2 4 2 4 10 16 10 16 19 32 19 32 9 17 9 17 20 33 20 33 8 17 8 17 21 34 21 34 22 35 22 35 3 4 3 4 3 4 21 36 21 36 22 37 22 37 19 38 19 38 20 39 20 39 25 40 25 40 26 41 26 41 16 38 16 38 17 39 17 39 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 44 172.2857 -76.6271 50.0466 -89.4104 155.5615 37.2168 -176.6955 1.5269 4.1709 -177.6067 -179.3664 1.1292 -0.2336 -179.738 154.504 -25.5774 -24.5239 155.3947 116.0819 -64.2283 -0.3159 179.374 -122.5918 57.0981 -111.6004 68.9801 0.3191 -179.1004 122.5423 -56.8773 -109.879 129.5552 10.5343 4.1341 -116.4317 124.5474 124.5615 3.9957 -115.0253 -66.4496 115.3851 174.6366 -3.5287 52.4405 -125.7248 0.2029 179.885 -179.5173 0.1647 -179.8373 0.5492 -0.1772 -179.7907 -0.2114 -179.9328 179.2674 -0.454 179.8437 -0.8838 0.478 179.7504 0.005 179.6869 -179.6312 0.0507 -0.03 179.8576 179.5693 -0.5431 0.1643 -179.7222 -179.485 0.6285 177.2077 -3.3018 -60.5789 118.9116 54.3542 -126.1553 0.0619 -179.7929 179.6803 -0.1745 -0.2333 179.5545 -179.5151 0.2727 -0.0852 179.8607 -179.9735 -0.0276 0.0811 -179.8056 179.9683 0.0816 179.7708 0.6335 -0.1472 -179.2844 179.9803 0.9925 -0.1018 -179.0896 0.0708 -179.8747 179.9245 -0.021 -0.0487 179.8373 -179.8351 0.0509 0.2484 -179.7941 179.3952 -0.6473 0.2539 -179.7221 179.2537 -0.7223 -0.0995 179.8543 179.9432 -0.1029 -0.1553 179.8909 179.8205 -0.1333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 20100 NPrTT= 102995 LenC2= 16273 LenP2D= 49784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.66D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00427 0.00494 0.00726 0.00844 0.01132 0.01155 0.01412 0.01540 0.01614 0.01705 0.01827 0.01874 0.02037 0.02039 0.02045 0.02065 0.02076 0.02081 0.02085 0.02088 0.02091 0.02111 0.02115 0.02124 0.02128 0.02135 0.02140 0.02143 0.02160 0.02179 0.02186 0.02212 0.02400 0.03274 0.04081 0.04502 0.05115 0.05402 0.05817 0.06628 0.07432 0.07758 0.08770 0.09863 0.14249 0.15079 0.15693 0.15911 0.15988 0.15998 0.15999 0.16000 0.16000 0.16001 0.16001 0.16008 0.16024 0.16036 0.16240 0.17834 0.21400 0.21778 0.21992 0.21998 0.22005 0.22487 0.22606 0.22799 0.23435 0.23944 0.24443 0.24635 0.24889 0.24992 0.25050 0.25465 0.26272 0.28791 0.29288 0.29444 0.30212 0.30735 0.31556 0.32260 0.32477 0.32750 0.33534 0.34426 0.34672 0.34766 0.34824 0.34834 0.34861 0.34874 0.34879 0.34946 0.35017 0.35051 0.35085 0.35111 0.35326 0.36212 0.36430 0.37219 0.38897 0.39561 0.41048 0.41548 0.41641 0.42132 0.43032 0.43483 0.44308 0.45539 0.45648 0.45746 0.45981 0.46245 0.46804 0.47065 0.47482 0.48101 0.49845 0.95947 1.03991 RFO step: Lambda=-5.24964027D-08. 1 2 0.00124130 0.00000082 0.00000142 0.00000133 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 R46 R47 R48 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 A81 A82 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 D120 D121 D122 D123 D124 D125 D126 D127 3.66087 3.61431 2.36157 2.36334 2.70549 2.70070 2.73223 2.87925 2.87196 2.08522 2.90587 2.90165 2.08060 2.69732 2.65519 2.70258 2.65846 2.78976 2.66572 2.66483 2.89007 2.08982 2.08278 2.67953 2.06972 2.67964 2.07067 2.67460 2.07042 2.67443 2.07039 2.67710 2.67676 2.67764 2.06998 2.67612 2.07014 2.07051 2.07034 2.66609 2.06374 2.66672 2.06354 2.67124 2.06978 2.67111 2.06978 2.06992 1.76714 1.95519 2.16308 2.16492 1.83144 1.98975 1.85775 1.80246 1.98916 1.99019 1.99888 1.85500 1.85869 1.83792 1.99755 1.91000 1.91494 2.25610 2.11186 1.91444 2.26814 2.10013 1.89469 2.09919 2.28892 1.89513 2.10391 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0.00005 0.00014 0.00013 0.00010 0.00020 0.00001 0.00011 0.00030 0.00025 0.00015 0.00011 0.00034 0.00030 -0.00030 -0.00026 -0.00017 -0.00013 -0.00036 -0.00032 0.00022 0.00028 0.00027 0.00018 0.00025 0.00023 0.00021 0.00027 0.00026 -0.00019 -0.00018 -0.00016 -0.00016 -0.00016 -0.00016 -0.00007 -0.00009 -0.00004 -0.00005 0.00009 0.00005 0.00005 0.00000 0.00013 0.00011 0.00010 0.00007 -0.00011 -0.00005 -0.00007 -0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00004 0.00001 -0.00008 -0.00003 -0.00015 -0.00015 -0.00023 -0.00023 -0.00021 -0.00020 0.00000 -0.00004 0.00004 0.00001 0.00004 0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 -0.00004 0.00000 0.00007 0.00004 -0.00004 -0.00006 -0.00006 -0.00003 0.00004 0.00007 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00005 0.00000 0.00004 0.00000 -0.00004 0.00001 -0.00005 0.00000 -0.00078 -0.00006 0.00003 0.00010 0.00000 -0.00006 0.00000 0.00023 0.00015 0.00004 0.00013 -0.00015 -0.00002 -0.00004 -0.00002 -0.00005 0.00002 -0.00004 0.00002 0.00002 -0.00007 0.00003 -0.00005 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00009 0.00000 0.00005 -0.00005 0.00007 0.00020 0.00033 -0.00014 -0.00025 -0.00021 -0.00030 0.00033 -0.00007 -0.00006 0.00014 -0.00001 0.00003 -0.00006 0.00003 0.00008 -0.00012 0.00003 0.00005 -0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00009 -0.00020 -0.00002 -0.00004 0.00025 0.00011 0.00000 0.00001 -0.00001 -0.00007 0.00008 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00005 0.00007 -0.00002 -0.00003 0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00036 -0.00040 -0.00028 -0.00035 -0.00033 -0.00044 -0.00001 0.00014 0.00013 0.00027 0.00048 0.00055 0.00035 0.00041 -0.00060 -0.00069 -0.00045 -0.00054 0.00030 0.00028 0.00011 0.00009 0.00061 0.00060 -0.00021 -0.00013 -0.00012 -0.00004 -0.00064 -0.00057 0.00083 0.00104 0.00107 0.00104 0.00125 0.00128 0.00107 0.00128 0.00130 -0.00081 -0.00096 -0.00060 -0.00075 -0.00073 -0.00087 -0.00006 0.00001 -0.00004 0.00002 0.00004 0.00000 0.00002 -0.00002 0.00008 0.00013 0.00001 0.00006 -0.00012 -0.00012 -0.00004 -0.00004 -0.00001 -0.00007 -0.00009 -0.00014 -0.00005 -0.00007 0.00003 0.00001 -0.00005 0.00000 0.00001 0.00006 -0.00092 -0.00099 -0.00122 -0.00129 -0.00099 -0.00106 -0.00002 -0.00007 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00005 0.00003 0.00006 0.00005 0.00002 0.00006 -0.00003 0.00001 -0.00005 -0.00001 0.00004 0.00008 0.00002 0.00005 -0.00007 -0.00004 -0.00001 0.00001 0.00003 0.00005 0.00000 -0.00004 0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00004 0.00003 0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 3.66009 3.61426 2.36160 2.36344 2.70548 2.70064 2.73223 2.87948 2.87211 2.08526 2.90600 2.90150 2.08058 2.69728 2.65517 2.70253 2.65848 2.78972 2.66574 2.66485 2.89000 2.08985 2.08273 2.67953 2.06971 2.67963 2.07063 2.67458 2.07041 2.67440 2.07037 2.67707 2.67674 2.67763 2.06997 2.67611 2.07013 2.07050 2.07033 2.66609 2.06374 2.66672 2.06354 2.67123 2.06977 2.67109 2.06977 2.06991 1.76706 1.95519 2.16313 2.16487 1.83151 1.98995 1.85808 1.80232 1.98891 1.98999 1.99858 1.85533 1.85861 1.83787 1.99770 1.90999 1.91497 2.25604 2.11189 1.91452 2.26802 2.10016 1.89473 2.09917 2.28890 1.89513 2.10389 2.28336 1.84795 1.96227 1.98859 1.88980 1.89996 1.87263 2.19000 2.20814 1.88502 2.19274 2.20484 1.88544 2.07025 2.11017 2.10274 2.07791 2.11610 2.08886 2.07281 2.11185 2.09852 2.07468 2.11042 2.09800 2.08737 2.09397 2.10184 2.10408 2.09049 2.08861 2.10341 2.09057 2.08919 2.10815 2.08933 2.08571 2.10560 2.09039 2.08709 2.08534 2.09858 2.09919 2.08472 2.09880 2.09954 2.10360 2.08255 2.09703 2.10405 2.08222 2.09691 2.08679 2.09823 2.09817 -3.08490 -1.12554 1.08411 -1.06014 -3.08157 1.16616 -3.08405 0.06511 0.05583 -3.07819 -3.12611 0.03447 0.01720 -3.10540 2.47165 -0.67053 -0.67185 2.46915 2.01859 -1.09697 -0.07080 3.09682 -2.23882 0.92880 -1.90562 1.27001 0.07121 -3.03633 2.23853 -0.86902 -1.87977 2.34313 0.20770 0.15175 -1.90854 2.23922 2.25010 0.18981 -1.94562 -1.14213 1.99179 3.01385 -0.13541 0.85861 -2.29066 0.04580 -3.12249 -3.11930 -0.00441 3.12042 -0.01432 0.00741 -3.12733 -0.04715 3.13303 3.06420 -0.03880 3.13937 0.02477 0.03491 -3.07968 0.00077 3.09845 -3.11020 -0.01253 0.00093 -3.13793 3.10891 -0.02995 0.01330 3.14121 -3.07995 0.04795 3.04236 -0.11839 -1.13284 1.98959 0.89762 -2.26313 -0.00711 3.13815 3.12766 -0.01026 -0.00655 3.14139 3.10848 -0.02677 -0.00067 3.14131 3.13821 -0.00300 0.01517 3.14133 -3.11284 0.01333 3.13784 0.00973 -0.00316 -3.13128 3.13812 0.01398 -0.00407 -3.12820 0.00382 -3.13815 -3.14145 -0.00023 -0.01878 3.13821 3.11646 -0.00973 0.00691 -3.13803 3.13503 -0.00991 0.00765 -3.13562 3.13177 -0.01149 -0.00340 3.13757 3.14157 -0.00065 -0.00396 3.13826 3.13932 -0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000010 0.005352 0.001241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.925707e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 5 6 12 13 12 13 18 7 8 28 11 12 29 9 14 10 15 10 16 17 13 30 31 19 32 20 33 21 34 22 35 23 24 21 36 22 37 38 39 25 40 26 41 27 42 27 43 44 1.9372 1.9126 1.2497 1.2506 1.4317 1.4291 1.4458 1.5236 1.5198 1.1034 1.5377 1.5355 1.101 1.4274 1.4051 1.4301 1.4068 1.4763 1.4106 1.4102 1.5294 1.1059 1.1022 1.4179 1.0952 1.418 1.0958 1.4153 1.0956 1.4152 1.0956 1.4167 1.4165 1.4169 1.0954 1.4161 1.0955 1.0957 1.0956 1.4108 1.0921 1.4112 1.092 1.4136 1.0953 1.4135 1.0953 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 5 12 12 13 1 1 1 7 7 8 1 1 1 11 11 12 5 5 9 5 5 10 7 7 10 8 8 9 6 6 6 13 13 30 2 2 4 3 3 4 7 7 19 8 8 20 9 9 21 10 10 22 4 4 23 14 14 21 15 15 22 16 16 19 17 17 20 18 18 25 18 18 26 23 23 27 24 24 27 25 25 26 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 13 18 18 7 8 28 8 28 28 11 12 29 12 29 29 9 14 14 10 15 15 10 16 16 9 17 17 13 30 31 30 31 31 4 6 6 4 11 11 19 32 32 20 33 33 21 34 34 22 35 35 23 24 24 21 36 36 22 37 37 19 38 38 20 39 39 25 40 40 26 41 41 27 42 42 27 43 43 26 44 44 101.2498 112.024 123.9353 124.0407 104.9337 114.0045 106.4414 103.2734 113.9705 114.0298 114.5272 106.2835 106.4951 105.3053 114.4514 109.4351 109.718 129.2647 121.0008 109.6891 129.9546 120.3287 108.5577 120.2746 131.1454 108.5832 120.5453 130.8256 105.8846 112.4408 113.9389 108.2802 108.8456 107.2874 125.4775 126.5168 108.0041 125.6383 126.323 108.0288 118.6176 120.9035 120.4778 119.0563 121.244 119.6817 118.7631 121.0007 120.2359 118.8706 120.9183 120.2064 119.6014 119.9746 120.424 120.555 119.7751 119.6695 120.5171 119.778 119.7038 120.7876 119.7091 119.5033 120.6409 119.7705 119.5827 119.4822 120.2427 120.2706 119.4464 120.254 120.292 120.5285 119.3198 120.1514 120.5546 119.3006 120.1447 119.5623 120.2206 120.217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 D124 D125 D126 6 6 6 5 5 5 13 13 18 18 12 12 18 18 12 12 13 13 1 1 8 8 28 28 1 1 7 7 28 28 1 1 1 12 12 12 29 29 29 1 1 11 11 29 29 5 5 14 14 5 5 9 9 5 5 15 15 5 5 10 10 7 7 16 16 7 7 10 10 8 8 9 9 6 6 30 30 31 31 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 4 4 24 24 4 4 23 23 14 14 36 36 15 15 37 37 18 18 40 40 18 18 41 41 23 23 42 42 24 24 43 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 5 5 5 6 6 6 12 12 12 12 13 13 13 13 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 13 13 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 7 8 28 11 12 29 2 6 2 6 3 11 3 11 23 24 23 24 9 14 9 14 9 14 10 15 10 15 10 15 13 30 31 13 30 31 13 30 31 2 4 2 4 2 4 10 16 10 16 19 32 19 32 9 17 9 17 20 33 20 33 8 17 8 17 21 34 21 34 22 35 22 35 3 4 3 4 3 4 21 36 21 36 22 37 22 37 19 38 19 38 20 39 20 39 25 40 25 40 26 41 26 41 16 38 16 38 17 39 17 39 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 -176.7313 -64.4662 62.1308 -60.7214 -176.5422 66.841 -176.7025 3.7229 3.1916 -176.383 -179.1404 1.9437 0.9656 -177.9503 141.6496 -38.3789 -38.4689 141.5026 115.6397 -62.868 -4.0631 177.4292 -128.3101 53.1822 -109.1723 72.7741 4.087 -173.9666 128.2952 -49.7584 -107.7507 134.1914 11.839 8.6348 -109.4231 128.2245 128.86 10.8021 -111.5503 -65.3928 114.1762 172.7154 -7.7156 49.2361 -131.1949 2.6275 -178.9059 -178.7203 -0.2538 178.7848 -0.8207 0.4237 -179.1819 -2.706 179.502 175.5654 -2.2266 179.8791 1.4263 2.0024 -176.4505 0.045 177.5318 -178.1963 -0.7095 0.0564 -179.7862 178.1258 -1.7168 0.7652 179.9779 -176.4687 2.7441 174.3671 -6.7265 -64.8371 114.0693 51.4862 -129.6074 -0.4062 179.8069 179.2011 -0.5858 -0.3759 179.9888 178.1016 -1.5337 -0.0411 179.9817 179.8027 -0.1745 0.8677 179.9815 -178.3508 0.7629 179.788 0.5581 -0.1833 -179.4133 179.7996 0.7982 -0.2291 -179.2306 0.2195 -179.8033 -179.9935 -0.0163 -1.0761 179.8084 178.5595 -0.5559 0.3955 -179.7959 179.6253 -0.5662 0.4355 -179.6595 179.4365 -0.6585 -0.1927 179.7706 180.0003 -0.0363 -0.227 179.8097 179.8688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.31659999999977 AuxInfo=1/0/N:27,25,26,21,22,19,20,23,24,16,17,14,15,11,18,9,10,7,8,6,13,5,12,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,23.3,25.1,26.1/rA:44SO1O1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s7;s8s9;s6;s2s4s6;s3s4s11;s7;s8;s9;s10;s4;s14;s15;s16s19;s17s20;s18;s18;s23;s24;s25s26;s5;s6;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.170560 0.000000 4.744959 4.632257 0.000000 3.592355 2.347214 2.347617 0.000000 1.820827 4.592418 5.910099 5.100009 0.000000 1.813121 2.451120 3.608829 2.394795 2.839636 0.000000 2.646802 5.631243 6.952344 6.197798 1.511605 4.145477 0.000000 2.750048 4.672300 6.865987 5.723845 1.509085 3.404787 2.372004 0.000000 3.613298 6.182385 8.178220 7.169288 2.408450 5.048230 1.430612 2.352679 0.000000 3.660820 5.665235 8.132871 6.920621 2.407546 4.692229 2.352849 1.430564 1.470873 0.000000 2.773595 3.613137 2.442761 2.394263 3.588792 1.524933 4.812808 4.476239 5.951543 5.786410 0.000000 2.652633 1.199842 3.537573 1.442723 4.111426 1.528086 5.252008 4.496220 6.041250 5.650496 2.445305 0.000000 3.682594 3.534391 1.202599 1.441220 4.910501 2.437867 6.026716 5.769038 7.171940 7.039330 1.520527 2.387911 0.000000 3.277511 6.394841 7.088004 6.627402 2.616737 4.864745 1.383706 3.734864 2.448067 3.668239 5.239862 5.907140 6.321364 0.000000 3.460177 4.452453 6.912084 5.649677 2.616140 3.427989 3.735713 1.383856 3.666841 2.445362 4.563369 4.381787 5.791018 5.074841 0.000000 4.772603 7.339188 9.335096 8.352574 3.721903 6.340045 2.445422 3.714214 1.386092 2.601490 7.201257 7.255406 8.368949 2.843979 4.978670 0.000000 4.853555 6.336291 9.247003 7.869678 3.721314 5.695704 3.714235 2.446718 2.600750 1.386274 6.894375 6.512983 8.113888 4.980191 2.841348 3.293504 0.000000 4.829696 2.951842 2.951253 1.447889 6.451831 3.795728 7.462889 7.022782 8.391430 8.152465 3.794404 2.553001 2.552627 7.824902 6.906127 9.514116 9.037567 0.000000 4.523369 7.523810 8.409611 7.902154 3.854561 6.201036 2.396795 4.705662 2.784805 4.233697 6.634799 7.150898 7.663997 1.408686 6.088024 2.438292 5.358682 9.028831 0.000000 4.704015 5.279671 8.205843 6.786645 3.854524 4.712351 4.707130 2.399054 4.233429 2.784177 5.913576 5.452389 7.068153 6.089225 1.408196 5.358496 2.437391 7.939620 6.914039 0.000000 5.133799 7.934432 9.423590 8.666175 4.276616 6.822734 2.781514 4.697359 2.399748 3.826753 7.481760 7.734711 8.571703 2.439167 6.048650 1.407614 4.676844 9.791086 1.394003 6.610537 0.000000 5.273432 6.151701 9.265242 7.796187 4.277061 5.688224 4.698673 2.784473 3.826613 2.400170 6.933465 6.412308 8.111925 6.050612 2.438244 4.676862 1.407364 8.927829 6.611025 1.394095 6.039748 0.000000 5.713049 4.291826 2.844793 2.468167 7.351433 4.814068 8.259421 8.108511 9.309648 9.227010 4.456397 3.778157 2.998119 8.418708 8.106146 10.371656 10.205663 1.406058 9.591793 9.215024 10.487078 10.186953 0.000000 5.480319 2.841321 4.286650 2.468557 7.087617 4.468839 8.112114 7.404356 8.858502 8.465397 4.822304 3.001950 3.780135 8.616444 7.131456 9.972579 9.176704 1.405869 9.767568 7.968555 10.380221 8.936306 2.441540 0.000000 6.970295 5.230829 4.135604 3.742051 8.659757 6.116883 9.528469 9.357839 10.530706 10.435380 5.840880 4.941983 4.379175 9.669792 9.313928 11.553498 11.358796 2.417752 10.786610 10.348310 11.659063 11.305808 1.396073 2.802582 0.000000 6.781176 4.135669 5.224890 3.742393 8.438047 5.851443 9.400589 8.759792 10.136056 9.773590 6.122410 4.382437 4.943070 9.838805 8.487299 11.197814 10.451811 2.417659 10.939336 9.266474 11.561452 10.203718 2.802415 1.396268 2.418441 0.000000 7.438514 5.174662 5.170700 4.243595 9.146674 6.559116 10.047818 9.652641 10.910475 10.686930 6.556515 5.191817 5.190712 10.322025 9.488521 11.937465 11.476217 2.795708 11.413247 10.377956 12.160291 11.319908 2.427477 2.427588 1.398366 1.398199 0.000000 2.454433 5.114468 5.605607 5.208371 1.110779 2.957779 2.195220 2.193965 3.199563 3.199109 3.266175 4.425010 4.726290 2.990442 2.990418 4.442853 4.443146 6.629934 4.293686 4.294455 4.871013 4.872470 7.439363 7.399889 8.801595 8.768057 9.398124 0.000000 2.443161 2.784604 4.382929 3.188357 2.846598 1.118465 4.308317 2.956544 4.993354 4.340996 2.210934 2.178672 3.253213 5.261906 2.591812 6.356054 5.174317 4.526242 6.574511 3.826921 7.032026 4.948238 5.652510 4.994106 6.910791 6.389001 7.230602 2.906555 0.000000 3.604487 4.297527 2.814386 3.135742 3.998314 2.203123 5.330621 4.720202 6.406378 6.102274 1.108680 3.195599 2.166864 5.847859 4.596018 7.703715 7.130690 4.466756 7.256486 5.901990 8.061009 7.029694 5.118254 5.424374 6.468733 6.712446 7.165267 3.441040 2.382134 0.000000 2.739161 4.398662 2.775488 3.181876 3.373794 2.215051 4.364382 4.556112 5.652018 5.745110 1.111976 3.261717 2.163098 4.543066 4.934591 6.804584 6.978039 4.509347 5.924792 6.336171 6.904998 7.217274 4.959925 5.645871 6.353712 6.897465 7.204912 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26.1394 31.9954 22.5716 137.6295 19.4719 -17.3656 10.3933 -12.1252 -13006.8365 -2505.3620 -1296.2855 174.4871 -109.0441 306.1646 98.4100 -126.7105 162.9191 -2588.9156 -2601.6062 -706.1920 3.2469 43.0058 177.1953 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 0 354.31659999999977 AuxInfo=1/0/N:27,25,26,21,22,19,20,23,24,16,17,14,15,11,18,9,10,7,8,6,13,5,12,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,23.3,25.1,26.1/rA:44SO1O1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s7;s8s9;s6;s2s4s6;s3s4s11;s7;s8;s9;s10;s4;s14;s15;s16s19;s17s20;s18;s18;s23;s24;s25s26;s5;s6;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.281789 0.000000 4.870957 4.714316 0.000000 3.686931 2.385000 2.385239 0.000000 1.937247 5.010054 5.609094 5.093125 0.000000 1.912612 2.490608 3.662036 2.401328 2.976018 0.000000 2.756023 5.983796 6.855496 6.281098 1.523631 4.301933 0.000000 2.908276 5.410375 6.423191 5.798405 1.519775 3.431916 2.386309 0.000000 3.709174 6.680424 8.010693 7.297069 2.413774 5.109140 1.427360 2.360161 0.000000 3.780554 6.370904 7.786922 7.046269 2.412384 4.684547 2.357543 1.430144 1.476277 0.000000 2.909380 3.656929 2.483723 2.394646 3.397896 1.537720 4.817063 3.992434 5.781009 5.379099 0.000000 2.768158 1.249688 3.571233 1.431683 4.333288 1.535486 5.480776 4.862887 6.325735 6.005514 2.443115 0.000000 3.783667 3.568576 1.250625 1.429149 4.703069 2.447625 5.992398 5.453594 7.075845 6.801799 1.529360 2.372072 0.000000 3.363094 6.556956 7.189462 6.712821 2.646792 5.093035 1.405066 3.770161 2.465251 3.694369 5.501754 6.068520 6.444993 0.000000 3.671069 5.443805 6.298369 5.750880 2.652314 3.438266 3.772560 1.406795 3.692939 2.460946 3.857840 4.861508 5.351964 5.132449 0.000000 4.871131 7.799151 9.287000 8.535833 3.751208 6.425246 2.461185 3.745035 1.410637 2.628636 7.131959 7.547384 8.369755 2.862242 5.024679 0.000000 4.999675 7.201933 8.851904 8.054296 3.750664 5.655813 3.740493 2.466530 2.624871 1.410166 6.388283 6.941261 7.846261 5.025355 2.857581 3.326375 0.000000 4.908236 2.970338 2.972812 1.445834 6.454708 3.798759 7.547289 7.206316 8.594958 8.412672 3.792985 2.539941 2.538950 7.841946 7.168677 9.775487 9.419428 0.000000 4.607110 7.693306 8.589205 8.042534 3.894917 6.410052 2.427605 4.751959 2.819463 4.274201 6.905746 7.332544 7.843586 1.417949 6.154237 2.462507 5.413730 9.122074 0.000000 4.913457 6.395589 7.575492 6.949414 3.900708 4.671897 4.753486 2.434640 4.272824 2.817976 5.169348 5.977767 6.628117 6.155756 1.418004 5.413397 2.459934 8.328640 6.989522 0.000000 5.229276 8.244168 9.531405 8.854403 4.318525 6.974845 2.811291 4.739728 2.431974 3.861932 7.606039 7.980648 8.694870 2.461928 6.107667 1.415339 4.718391 10.001337 1.416947 6.676085 0.000000 5.458725 7.198162 8.748149 7.998639 4.322941 5.636429 4.739522 2.820380 3.860415 2.432840 6.288489 6.914964 7.759114 6.110467 2.460811 4.718687 1.415249 9.368605 6.677708 1.416140 6.091222 0.000000 5.672587 4.242486 2.967772 2.474042 7.135420 4.794329 8.132453 8.075381 9.313325 9.283391 4.494590 3.727623 3.051587 8.224312 8.146019 10.444371 10.391434 1.416659 9.488073 9.391500 10.511720 10.427564 0.000000 5.680947 2.960836 4.238069 2.478564 7.332376 4.512651 8.418698 7.907546 9.334851 9.054667 4.799720 3.057823 3.729067 8.796918 7.766202 10.496907 9.937777 1.416481 10.023674 8.781505 10.800614 9.800148 2.458796 0.000000 6.959855 5.201623 4.227876 3.762748 8.501436 6.118770 9.447444 9.438457 10.625170 10.621057 5.885612 4.918231 4.427828 9.472149 9.498567 11.716496 11.715977 2.442270 10.684691 10.711924 11.732621 11.744833 1.410834 2.828316 0.000000 6.963879 4.226069 5.195674 3.765694 8.664634 5.901396 9.690629 9.295106 10.641218 10.421239 6.121156 4.434069 4.917635 9.966744 9.177123 11.759716 11.316728 2.441957 11.155965 10.185161 11.986534 11.194677 2.827626 1.411167 2.442877 0.000000 7.528990 5.202116 5.198696 4.271972 9.190316 6.591719 10.160989 9.990299 11.236869 11.142500 6.584893 5.210307 5.206570 10.279097 9.964537 12.329080 12.143533 2.826144 11.466092 11.075754 12.423998 12.099695 2.452482 2.453031 1.413557 1.413489 0.000000 2.486078 5.389532 5.004985 4.964258 1.103449 3.108271 2.214750 2.212034 3.243681 3.243141 2.995696 4.498406 4.285066 3.011952 3.004303 4.513299 4.512083 6.333164 4.341078 4.336243 4.941837 4.941984 6.867489 7.358446 8.262513 8.671278 9.076646 0.000000 2.462949 2.779116 4.474929 3.207809 3.150122 1.101008 4.503083 3.085570 5.020705 4.307525 2.231227 2.166790 3.291835 5.518804 2.767838 6.361668 5.054790 4.542384 6.759065 3.821407 7.113523 4.839316 5.674749 5.019442 6.948896 6.428185 7.276842 3.456061 0.000000 3.759738 4.275952 2.840250 3.080451 3.904605 2.210399 5.405833 4.144842 6.205888 5.574221 1.105887 3.136735 2.150100 6.246052 3.645189 7.600830 6.406672 4.400551 7.632150 4.817887 8.215884 6.079108 5.157918 5.271013 6.498162 6.589825 7.122872 3.457232 2.423185 0.000000 2.886817 4.469331 2.773287 3.187537 2.945419 2.225919 4.261776 3.798041 5.349830 5.130091 1.102159 3.281416 2.154683 4.822129 3.916628 6.656116 6.256520 4.516794 6.236889 5.303506 7.020990 6.317801 4.974826 5.661923 6.383274 6.929134 7.243165 2.257846 2.952598 1.778243 0.000000 3.297531 6.359535 6.544122 6.223951 2.941728 4.939194 2.180486 4.318106 3.461815 4.536512 5.171665 5.781271 5.913736 1.095250 5.579707 3.957446 5.919605 7.263250 2.187586 6.749589 3.455378 6.890205 7.488494 8.312971 8.706510 9.417080 9.601087 3.019982 5.563837 6.017494 4.423567 0.000000 3.693142 5.086220 5.416656 5.053322 2.960034 2.939403 4.331731 2.186056 4.542592 3.461987 3.067006 4.346330 4.534339 5.589071 1.095751 5.924957 3.952697 6.467241 6.756260 2.179499 6.894158 3.449194 7.426850 7.099727 8.777157 8.504842 9.260487 3.008222 2.307951 2.653810 3.260361 5.842652 0.000000 5.733253 8.490197 10.193570 9.377282 4.599758 7.181784 3.460821 4.283523 2.186853 2.951493 7.948093 8.312578 9.241059 3.957839 5.408089 1.095621 3.165986 10.631918 3.454094 5.517750 2.182955 4.572824 11.374468 11.278026 12.645731 12.556347 13.198379 5.392352 6.981020 8.330170 7.534588 5.053034 6.404346 0.000000 5.818110 8.056669 9.878569 9.029489 4.596904 6.644109 4.274782 3.464887 2.943978 2.185538 7.425249 7.878348 8.865692 5.406260 3.953054 3.161681 1.095601 10.370606 5.515386 3.451642 4.569622 2.182541 11.333649 10.864945 12.643211 12.225694 13.058507 5.389406 6.068320 7.486166 7.254783 6.398396 5.047937 2.648374 0.000000 5.338982 8.322892 9.056181 8.579056 4.811956 7.164260 3.422470 5.790109 3.914785 5.368027 7.594537 7.971654 8.393566 2.180155 7.186222 3.449706 6.503117 9.557426 1.095385 8.066436 2.178114 7.772659 9.789191 10.495816 10.918414 11.547736 11.749604 5.143370 7.618542 8.388504 6.879496 2.517457 7.729515 4.351469 6.566017 0.000000 5.691340 6.749724 7.785122 7.231129 4.817754 5.120729 5.791448 3.428182 5.366279 3.913312 5.503413 6.333062 6.892268 7.186792 2.180306 6.502133 3.447946 8.567232 8.065441 1.095470 7.770132 2.177828 9.673623 8.935207 10.961190 10.320772 11.259835 5.134036 4.182408 4.956182 5.764352 7.721612 2.504786 6.567851 4.350080 9.136478 0.000000 6.269718 9.207264 10.589814 9.890058 5.413081 8.042203 3.906885 5.773605 3.426780 4.786576 8.695869 9.003864 9.762213 3.449256 7.117138 2.177327 5.466177 11.000869 2.176547 7.585161 1.095667 6.872094 11.487044 11.777935 12.675210 12.933438 13.357940 6.024956 8.169139 9.311495 8.104093 4.353733 7.942678 2.510067 5.128630 2.498747 8.674859 0.000000 6.507852 8.046437 9.715696 8.940536 5.417304 6.614014 5.772227 3.915877 4.783843 3.427572 7.274385 7.834967 8.729901 7.119450 3.448824 5.464868 2.177833 10.287292 7.586102 2.176606 6.871071 1.095576 11.392034 10.638046 12.689795 12.021664 12.984052 6.025044 5.746460 6.987344 7.351606 7.939010 4.346342 5.129900 2.510483 8.676753 2.499844 7.554848 0.000000 5.494169 4.727607 2.457492 2.699200 6.773785 4.764004 7.728710 7.830786 8.990507 9.045919 4.219002 3.994475 2.799047 7.728806 7.983218 10.106832 10.223785 2.181288 9.004463 9.298777 10.101453 10.325218 1.092084 3.448256 2.176335 3.919690 3.442094 6.374051 5.740970 4.935504 4.476177 6.915209 7.265423 11.081538 11.164559 9.257620 9.635046 11.076217 11.329733 0.000000 5.500543 2.439701 4.722618 2.706781 7.130830 4.246793 8.244956 7.517927 9.021622 8.620171 4.779564 2.807592 3.999776 8.763776 7.282646 10.192722 9.387081 2.181163 9.967043 8.176871 10.615588 9.171613 3.448252 1.091981 3.920255 2.176778 3.442556 7.276075 4.533119 5.149327 5.742963 8.408667 6.664269 10.895926 10.301147 10.526397 8.280792 11.591920 9.947090 4.350934 0.000000 7.677808 6.198491 4.700113 4.640171 9.147062 6.950069 10.029682 10.177904 11.273244 11.356031 6.585986 5.848460 5.105492 9.935930 10.296892 12.328106 12.505532 3.432340 11.121336 11.555704 12.247577 12.584874 2.168749 3.923586 1.095282 3.437847 2.180163 8.829358 7.840895 7.214886 6.952908 9.089814 9.569501 13.296498 13.425697 11.266661 11.831043 13.167048 13.556375 2.497724 5.015525 0.000000 7.683720 4.695729 6.190834 4.644470 9.415254 6.607003 10.433778 9.940152 11.299545 11.021296 6.957781 5.113177 5.849368 10.761712 9.764455 12.400363 11.832899 3.431976 11.915459 10.674671 12.676644 11.658466 3.922891 2.168839 3.437810 1.095280 2.180028 9.501103 7.006040 7.361835 7.827860 10.272528 9.121693 13.144156 12.718585 12.331724 10.757657 13.605575 12.425566 5.014957 2.498045 4.346933 0.000000 8.579742 6.198753 6.194631 5.367324 10.263700 7.680695 11.201652 11.074988 12.282752 12.212205 7.673763 6.281961 6.277976 11.272478 11.052272 13.348197 13.210769 3.921496 12.428447 12.150203 13.405327 13.168933 3.444383 3.444844 2.180962 2.180863 1.095352 10.152129 8.353045 8.196996 8.317816 10.571378 10.347911 14.219415 14.114684 12.666765 12.319533 14.317017 14.042885 4.346497 4.346873 2.515028 2.514788 0.000000 0.3766257 0.0844761 0.0767210 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= 291 291 292 292 292 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 102995 LenC2= 16101 LenP2D= 49191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.85D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 290 290 290 290 290 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1487.92486655073 -1487.74160573776 0.183260812962 -1488.26420356790 -0.522597830136 -1488.34924667600 -0.085043108097 -1488.39727262100 -0.048025945002 -1488.40609509518 -0.008822474178 -1488.40695023100 -0.000855135826 -1488.40702493368 -0.000074702680 -1488.40703520686 -0.000010273179 -1488.40705562496 -0.000020418093 -1488.40706391179 -0.000008286833 -1488.40705812435 0.000005787441 -1488.40706574655 -0.000007622200 -1488.40706595674 -0.000000210190 -1488.40706596168 -0.000000004946 -1488.40706596190 -0.000000000212 -1488.40706596199 -0.000000000095 -1488.40706596195 0.000000000043 -1488.40706596 18 1.483239944024e+03 -8.277522371207e+03 2.909022940546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. 9.10534356e-01 -3.34988825e-01 -4.68799794e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004115014 0.027312036 0.028639531 0.005864509 -0.035315966 0.066302878 -0.044452768 0.037255404 -0.046102481 0.003112619 0.001701109 0.000324621 0.015664117 -0.005773664 -0.012690165 -0.007413615 -0.015495999 -0.012678703 0.010027545 -0.012849967 -0.000323153 0.013166580 0.007805429 -0.000702059 -0.014904602 -0.007470028 -0.008030072 -0.008633095 0.012796590 -0.007304156 0.003964064 -0.000082141 -0.014867597 -0.017168629 0.027088123 -0.066662517 0.039299636 -0.036081231 0.043458852 -0.002433711 0.008523687 -0.002824123 -0.004047332 -0.007296515 -0.002489388 0.009315470 0.003459211 0.005845387 0.006346486 -0.006998861 0.005719432 0.014438020 -0.001890325 -0.007370530 -0.004806367 0.012347495 -0.004984459 -0.010326223 -0.008650766 -0.005062968 0.011625921 -0.001688580 0.007818072 0.010488359 -0.004290029 0.007617553 0.002934260 0.009170821 -0.007712250 0.005982669 -0.010323301 0.003215129 -0.006076384 0.006846751 -0.002050867 -0.003097577 -0.005807349 0.006704742 -0.009419978 0.001102335 0.004725822 -0.002238925 0.000895534 0.003073252 -0.005840684 0.010713834 0.005670822 -0.004083193 0.000019805 0.001730073 -0.003394942 -0.003012243 0.003805114 -0.003507802 0.002040730 -0.002281805 -0.000667655 -0.003576542 -0.003208868 0.004098783 -0.002323404 0.002938804 0.004647297 -0.000030987 0.002883091 0.000905647 0.004193032 -0.000066882 -0.001116599 -0.004151676 -0.000276550 0.002958125 0.002665153 0.001565750 0.001447711 -0.003821658 0.001281053 -0.000038165 -0.001415362 0.001472312 -0.000914963 0.001547428 -0.001045503 -0.002043497 0.002949558 -0.001029575 -0.000805810 -0.002598305 0.002536578 -0.004740286 0.000510830 0.002435803 0.066662517 0.014513057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1488.43137707680 -1488.43141884548 -0.000041768673 -1488.43141895774 -0.000000112263 -1488.43138464593 0.000034311809 -1488.43139478121 -0.000010135285 -1488.43139097623 0.000003804984 -1488.43139536453 -0.000004388296 -1488.43139555285 -0.000000188323 -1488.43139555304 -0.000000000191 -1488.43139555327 -0.000000000231 -1488.43139555329 -0.000000000021 -1488.43139555 11 1.481870412683e+03 -8.204996579896e+03 2.873486458073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -88.096162 -18.772907 -18.772297 -14.077216 -10.035680 -10.034577 -9.963783 -9.961660 -9.958413 -9.939898 -9.928066 -9.926977 -9.925641 -9.924452 -9.922082 -9.919178 -9.918888 -9.918396 -9.917542 -9.917223 -9.916904 -9.915985 -9.914349 -9.914284 -9.913188 -9.913091 -9.912607 -7.696057 -5.720111 -5.715281 -5.704164 -0.995136 -0.977391 -0.895818 -0.825958 -0.793709 -0.779388 -0.764408 -0.743041 -0.712610 -0.689880 -0.686060 -0.684485 -0.671693 -0.659271 -0.643800 -0.606633 -0.587317 -0.584561 -0.569932 -0.545593 -0.539665 -0.531719 -0.529076 -0.513788 -0.475594 -0.466731 -0.459848 -0.453457 -0.445628 -0.441655 -0.421304 -0.418550 -0.413747 -0.410202 -0.405530 -0.400125 -0.394096 -0.391126 -0.389802 -0.385325 -0.379921 -0.379296 -0.377768 -0.369877 -0.365508 -0.354796 -0.333235 -0.330844 -0.329934 -0.325774 -0.324831 -0.320531 -0.314165 -0.309717 -0.303753 -0.290165 -0.275254 -0.265269 -0.248924 -0.238755 -0.232864 -0.229957 -0.226816 -0.221251 -0.208590 -0.203403 -0.092046 -0.076178 -0.068019 -0.064447 -0.042461 -0.041271 -0.025749 -0.013917 -0.003354 0.026988 0.051239 0.064308 0.083641 0.088837 0.090149 0.095465 0.100080 0.101590 0.109924 0.116344 0.120613 0.122332 0.122927 0.126695 0.128688 0.133635 0.137981 0.151962 0.152108 0.156503 0.159393 0.173096 0.174396 0.175317 0.181837 0.192490 0.198696 0.203914 0.207710 0.216526 0.222820 0.224968 0.229975 0.231848 0.234032 0.240957 0.252777 0.254654 0.259518 0.263078 0.272398 0.273870 0.276350 0.281055 0.282914 0.289244 0.296255 0.301791 0.305544 0.310945 0.315363 0.319872 0.324023 0.332551 0.334106 0.335924 0.341582 0.346544 0.350320 0.354177 0.355644 0.359322 0.363579 0.364437 0.366709 0.372026 0.378129 0.379539 0.382195 0.388325 0.391030 0.392274 0.396172 0.399007 0.401136 0.407133 0.413720 0.420128 0.424558 0.424675 0.429820 0.432414 0.436647 0.446271 0.451524 0.459042 0.466261 0.469632 0.475379 0.485914 0.490148 0.495244 0.498207 0.506187 0.513152 0.517950 0.531531 0.541744 0.550669 0.553266 0.578042 0.580890 0.590007 0.595412 0.602025 0.609459 0.614883 0.619630 0.624175 0.637062 0.641054 0.647365 0.669033 0.672519 0.678390 0.683950 0.686397 0.700025 0.713145 0.717180 0.729154 0.766754 0.774505 0.783414 0.796284 0.810085 0.820353 0.831877 0.841314 0.867633 0.897768 0.900310 0.911917 0.922972 0.924314 0.927909 0.931156 0.936051 0.946352 0.958986 0.962234 0.987100 0.991371 0.997828 0.999902 1.008143 1.034102 1.042857 1.059593 1.080432 1.108306 1.117402 1.125413 1.143985 1.153314 1.175230 1.179790 1.190006 1.215067 1.228141 1.241839 1.250153 1.274166 1.309410 1.317979 1.360325 1.385491 1.405047 1.431568 1.455830 1.474502 1.490755 1.655134 1.677081 5.157640 5.176379 5.292870 7.422390 22.265122 22.292768 22.392304 22.438240 22.445443 22.513821 22.538259 22.551103 22.563856 22.582825 22.593489 22.606635 22.625987 22.637513 22.651065 22.666909 22.668921 22.697752 22.713968 22.726940 22.764553 22.782130 22.803006 31.488422 41.523782 41.532390 191.659445 121.096230 29.116608 29.116784 22.044210 15.956310 15.956923 15.956088 15.956756 15.956534 15.954584 15.952734 15.952706 15.952311 15.952116 15.954287 15.955701 15.955958 15.954872 15.954416 15.955254 15.955411 15.956234 15.953968 15.955097 15.955612 15.955807 15.956270 18.394235 17.453401 17.461092 17.475466 2.388851 2.658216 2.228783 1.461088 1.495988 1.495650 1.583202 1.513907 1.627558 1.757943 1.633237 1.614733 1.782231 1.676858 1.735433 1.840908 1.574956 1.511605 1.662926 1.564915 1.550693 1.413695 1.473125 1.389501 1.127394 1.143469 1.267073 1.208411 1.482639 1.416890 1.545858 1.344933 1.515231 1.470878 1.345116 1.359857 1.351927 1.407993 1.391300 1.286562 1.660725 1.320441 1.641830 2.097416 1.371529 1.435331 1.149635 1.347764 1.340848 1.146705 1.448850 1.565795 1.375671 1.471950 1.482838 1.755584 1.808400 1.121722 2.100702 1.229623 1.324929 1.395986 2.244145 1.477900 1.392556 1.800822 2.076494 1.764516 1.450087 1.719972 1.409459 1.491094 1.859307 1.570075 1.752647 2.046848 1.434270 1.390279 1.394295 1.525906 1.577361 1.353158 1.468589 1.433547 1.347249 1.266006 2.103580 1.635499 1.198442 1.400291 1.219125 1.395233 1.247684 1.500056 1.364195 1.433451 1.350182 1.785518 1.727580 1.696402 1.482331 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74112 1.22723 0.97932 1.00709 1.08530 0.88532 1.78977 1.80115 1.80188 0.21292 0.21092 0.21074 0.57977 0.72890 0.73929 0.41028 0.67161 0.68808 1.13254 0.85912 0.98003 0.85618 1.30276 1.02210 1.04642 0.40523 0.35651 0.20630 1.13254 0.85914 0.97881 0.85396 1.21835 1.02106 1.13441 0.35229 0.34759 0.28811 1.15926 0.83090 0.82836 0.74642 0.98943 1.09813 0.98373 0.16035 0.42364 0.08725 1.17436 0.81387 0.70388 0.88555 0.82622 0.88682 0.89055 0.11696 0.24923 0.28595 1.17433 0.81398 0.70491 0.81957 0.85407 0.90045 0.86068 0.11463 0.27474 0.07402 1.17437 0.81375 0.75108 0.41883 0.86054 0.92788 0.80303 -0.10497 -0.11373 0.12106 1.17437 0.81374 0.75362 0.39933 0.87828 0.90399 0.80794 -0.11220 -0.12335 0.09272 1.17435 0.81372 0.75463 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0.12876 0.00609 0.22141 1.17442 0.81413 0.75614 0.52777 0.88624 0.92863 0.78544 0.07839 0.08769 0.18803 1.17438 0.81407 0.75517 0.54423 0.90539 0.85145 0.86051 0.08429 0.15299 0.19676 1.17437 0.81407 0.75496 0.54509 0.90154 0.87515 0.84098 0.06556 0.21244 0.15794 1.17441 0.81414 0.75561 0.53009 0.89341 0.87322 0.83950 0.04455 0.16954 0.12825 1.17441 0.81414 0.75568 0.53018 0.89306 0.86318 0.84976 0.04676 0.10041 0.19463 1.17442 0.81416 0.75646 0.53559 0.91420 0.85420 0.83325 0.15838 0.08181 0.11715 0.50839 0.19717 0.50730 0.15714 0.50525 0.23366 0.50576 0.22234 0.51484 0.22512 0.51880 0.24500 0.51573 0.24147 0.51568 0.24057 0.51533 0.25434 0.51556 0.25428 0.51553 0.25471 0.51549 0.25394 0.51193 0.21973 0.51169 0.21818 0.51536 0.25397 0.51535 0.25390 0.51547 0.25278 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 S O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.229323 -0.167192 -0.186261 -0.307472 -0.833396 -0.591382 0.348156 0.411561 0.172352 0.169557 -0.464247 0.180798 0.145842 -0.415305 -0.391536 -0.389126 -0.393746 0.498249 -0.233057 -0.259347 -0.229277 -0.226873 -0.339224 -0.342082 -0.222719 -0.222218 -0.239629 0.294441 0.335565 0.261088 0.271899 0.260041 0.236201 0.242797 0.243756 0.230330 0.230163 0.229760 0.230570 0.268338 0.270128 0.230669 0.230750 0.231756 0.00000 9.08822131e-01 -3.48264821e-01 -4.47368165e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3100 -0.8852 -1.1371 2.7226 -140.5172 -144.8927 -177.0224 -2.3206 -2.6195 1.9376 13.6269 9.2514 -22.8783 -2.3206 -2.6195 1.9376 -8.7671 -4.2762 5.8436 30.7085 30.9045 117.4141 22.3804 -4.0470 -11.2966 13.3383 -13254.0517 -2484.0364 -1249.6937 40.7558 -62.8351 313.6159 -95.7489 -85.5234 -127.1259 -2637.4170 -2820.1824 -676.9160 -99.1543 79.8684 163.4164 0 -1488.4313956 9.173E-9 2.275E-5 10.1312977,6.8781696,-17.0094673,-1.7252876,-1.9475283,1.4405522 C01 [X(C23H17N1O2S1)] 0.9088221 -0.3482648 -0.4473682 @ 0.000069936 -0.000016296 -0.000069869 0.000007571 -0.000002818 0.000031148 -0.000037795 0.000029021 -0.000043865 -0.000000141 0.000001883 -0.000014526 -0.000146338 0.000004543 0.000054390 -0.000019682 0.000004361 0.000062382 0.000042917 0.000017025 0.000013507 0.000043839 -0.000002469 0.000011669 -0.000015074 -0.000007414 -0.000015421 -0.000006123 0.000007592 0.000003766 -0.000010485 0.000040334 -0.000039784 0.000022911 -0.000017031 -0.000070010 0.000039034 -0.000033667 0.000070238 -0.000004491 -0.000001412 0.000000700 -0.000014657 -0.000007169 -0.000008739 0.000008129 0.000010637 0.000005963 0.000003563 -0.000016143 -0.000006843 -0.000005990 0.000003638 0.000004392 -0.000003381 -0.000002222 0.000002608 -0.000001736 0.000000594 -0.000004117 -0.000000121 -0.000010972 -0.000000812 0.000001144 0.000011610 -0.000002130 0.000001943 -0.000001572 0.000002261 -0.000007085 -0.000003792 -0.000002389 -0.000000418 -0.000001944 0.000001512 -0.000003318 0.000004863 -0.000003227 0.000004108 -0.000003121 0.000003426 0.000014402 0.000000495 -0.000014069 0.000006561 0.000004960 0.000005385 -0.000003218 -0.000005342 0.000008577 0.000004184 -0.000004877 0.000010523 0.000003981 -0.000003030 0.000002934 0.000005775 0.000003910 0.000007146 -0.000004084 0.000000052 -0.000000156 -0.000003894 -0.000001057 -0.000002214 0.000003158 -0.000002939 0.000001392 0.000004335 0.000000662 0.000000193 -0.000002044 -0.000000320 -0.000000532 -0.000003804 -0.000000420 -0.000001525 0.000004273 -0.000002485 -0.000001587 -0.000002335 0.000003336 -0.000002936 0.000000485 -0.000001423 0.000002984 0.000000565 0.000000950 -0.000002013 0.000003399 -0.000000531 -0.000000332 354.31659999999977 AuxInfo=1/0/N:27,25,26,21,22,19,20,23,24,16,17,14,15,11,18,9,10,7,8,6,13,5,12,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,23.3,25.1,26.1/rA:44SO1O1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s7;s8s9;s6;s2s4s6;s3s4s11;s7;s8;s9;s10;s4;s14;s15;s16s19;s17s20;s18;s18;s23;s24;s25s26;s5;s6;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000225642 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C23H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.31659999999977 0 1 AuxInfo=1/0/N:27,25,26,21,22,19,20,23,24,16,17,14,15,11,18,9,10,7,8,6,13,5,12,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,23.3,25.1,26.1/rA:44SO1O1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s7;s8s9;s6;s2s4s6;s3s4s11;s7;s8;s9;s10;s4;s14;s15;s16s19;s17s20;s18;s18;s23;s24;s25s26;s5;s6;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31470.inp" -scrdir="/scratch/" chk=000225642-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 000225642 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000046 0.079253 0.026123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.952444e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2361.2082682640 312 728 312 97 97 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 44 44 44 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 0 354.31659999999977 AuxInfo=1/0/N:27,25,26,21,22,19,20,23,24,16,17,14,15,11,18,9,10,7,8,6,13,5,12,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,23.3,25.1,26.1/rA:44SO1O1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s7;s8s9;s6;s2s4s6;s3s4s11;s7;s8;s9;s10;s4;s14;s15;s16s19;s17s20;s18;s18;s23;s24;s25s26;s5;s6;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.281788 0.000000 4.870958 4.714316 0.000000 3.686932 2.385000 2.385239 0.000000 1.937247 5.010054 5.609094 5.093125 0.000000 1.912612 2.490608 3.662037 2.401328 2.976018 0.000000 2.756023 5.983796 6.855496 6.281099 1.523632 4.301933 0.000000 2.908277 5.410375 6.423191 5.798405 1.519775 3.431916 2.386310 0.000000 3.709174 6.680424 8.010694 7.297069 2.413774 5.109140 1.427360 2.360162 0.000000 3.780554 6.370904 7.786922 7.046269 2.412384 4.684547 2.357543 1.430143 1.476277 0.000000 2.909380 3.656929 2.483724 2.394646 3.397896 1.537720 4.817063 3.992434 5.781009 5.379099 0.000000 2.768158 1.249687 3.571233 1.431683 4.333288 1.535486 5.480775 4.862887 6.325735 6.005514 2.443114 0.000000 3.783667 3.568576 1.250626 1.429149 4.703069 2.447625 5.992398 5.453594 7.075845 6.801799 1.529360 2.372072 0.000000 3.363094 6.556956 7.189462 6.712821 2.646793 5.093036 1.405066 3.770162 2.465252 3.694369 5.501754 6.068520 6.444992 0.000000 3.671069 5.443805 6.298369 5.750880 2.652313 3.438265 3.772560 1.406794 3.692939 2.460946 3.857839 4.861507 5.351964 5.132449 0.000000 4.871131 7.799152 9.287001 8.535834 3.751209 6.425246 2.461185 3.745035 1.410637 2.628636 7.131960 7.547385 8.369755 2.862243 5.024679 0.000000 4.999675 7.201933 8.851905 8.054296 3.750664 5.655813 3.740493 2.466530 2.624871 1.410166 6.388283 6.941260 7.846261 5.025355 2.857580 3.326375 0.000000 4.908237 2.970339 2.972812 1.445834 6.454709 3.798759 7.547290 7.206317 8.594958 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6.929134 7.243165 2.257846 2.952598 1.778243 0.000000 3.297531 6.359535 6.544122 6.223951 2.941728 4.939194 2.180486 4.318107 3.461815 4.536512 5.171666 5.781271 5.913736 1.095250 5.579706 3.957446 5.919605 7.263251 2.187586 6.749589 3.455378 6.890206 7.488494 8.312972 8.706510 9.417080 9.601088 3.019982 5.563837 6.017494 4.423567 0.000000 3.693142 5.086220 5.416657 5.053322 2.960034 2.939403 4.331731 2.186056 4.542593 3.461987 3.067006 4.346330 4.534339 5.589071 1.095751 5.924957 3.952697 6.467241 6.756259 2.179499 6.894157 3.449194 7.426851 7.099727 8.777157 8.504843 9.260488 3.008222 2.307951 2.653810 3.260361 5.842652 0.000000 5.733253 8.490197 10.193570 9.377283 4.599758 7.181784 3.460821 4.283522 2.186852 2.951492 7.948093 8.312578 9.241058 3.957839 5.408089 1.095621 3.165985 10.631918 3.454094 5.517749 2.182956 4.572823 11.374468 11.278026 12.645730 12.556347 13.198379 5.392352 6.981019 8.330170 7.534587 5.053034 6.404345 0.000000 5.818110 8.056669 9.878569 9.029489 4.596904 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11.329733 0.000000 5.500543 2.439701 4.722618 2.706781 7.130830 4.246793 8.244956 7.517927 9.021622 8.620171 4.779564 2.807592 3.999776 8.763776 7.282645 10.192723 9.387081 2.181163 9.967043 8.176872 10.615588 9.171613 3.448252 1.091980 3.920255 2.176778 3.442556 7.276075 4.533119 5.149327 5.742962 8.408667 6.664269 10.895925 10.301147 10.526397 8.280792 11.591920 9.947091 4.350934 0.000000 7.677808 6.198491 4.700113 4.640171 9.147063 6.950069 10.029682 10.177904 11.273244 11.356032 6.585986 5.848460 5.105492 9.935930 10.296892 12.328107 12.505532 3.432340 11.121336 11.555705 12.247577 12.584875 2.168749 3.923587 1.095282 3.437847 2.180164 8.829359 7.840896 7.214886 6.952908 9.089815 9.569501 13.296499 13.425697 11.266662 11.831043 13.167048 13.556376 2.497724 5.015525 0.000000 7.683720 4.695728 6.190834 4.644469 9.415253 6.607003 10.433778 9.940152 11.299545 11.021296 6.957780 5.113177 5.849367 10.761712 9.764454 12.400363 11.832898 3.431975 11.915458 10.674670 12.676643 11.658466 3.922891 2.168838 3.437810 1.095280 2.180028 9.501103 7.006040 7.361834 7.827859 10.272529 9.121693 13.144156 12.718585 12.331724 10.757656 13.605575 12.425566 5.014956 2.498045 4.346934 0.000000 8.579742 6.198753 6.194631 5.367324 10.263700 7.680695 11.201653 11.074988 12.282753 12.212206 7.673763 6.281961 6.277976 11.272479 11.052271 13.348197 13.210769 3.921496 12.428448 12.150203 13.405327 13.168933 3.444383 3.444845 2.180963 2.180863 1.095352 10.152129 8.353046 8.196996 8.317816 10.571379 10.347912 14.219415 14.114685 12.666766 12.319533 14.317017 14.042885 4.346497 4.346873 2.515028 2.514789 0.000000 C23H17NO2S 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 0 354.31659999999977 AuxInfo=1/0/N:27,25,26,21,22,19,20,23,24,16,17,14,15,11,18,9,10,7,8,6,13,5,12,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,23.3,25.1,26.1/rA:44SO1O1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s7;s8s9;s6;s2s4s6;s3s4s11;s7;s8;s9;s10;s4;s14;s15;s16s19;s17s20;s18;s18;s23;s24;s25s26;s5;s6;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3766257 0.0844760 0.0767210 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= 20100 NPrTT= 102995 LenC2= 16101 LenP2D= 49191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.85D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 289 290 290 290 290 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1487.95477023365 -1487.64370412597 0.311066107682 -1488.28138542405 -0.637681298083 -1488.39378969857 -0.112404274515 -1488.42436037722 -0.030570678651 -1488.43089357016 -0.006533192937 -1488.43128197711 -0.000388406958 -1488.43135010757 -0.000068130461 -1488.43136130308 -0.000011195505 -1488.43137172630 -0.000010423224 -1488.43138198070 -0.000010254401 -1488.43137341486 0.000008565848 -1488.43138406303 -0.000010648171 -1488.43138448142 -0.000000418388 -1488.43138448647 -0.000000005056 -1488.43138448679 -0.000000000322 -1488.43138448677 0.000000000029 -1488.43138448683 -0.000000000063 -1488.43138449 18 1.481870596018e+03 -8.204997137515e+03 2.873486888747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 6.91D+02 1.18D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.68D+02 2.73D+00. 132 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 7.53D-01 5.55D-02. 132 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 4.95D-04 1.35D-03. 108 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 8.71D-08 2.51D-05. 23 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.48D-11 2.58D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 4.18D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 662 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.415 5.903 289.999 16.227 13.154 189.304 622.776 17.733 587.851 63.012 46.129 421.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7045.600S Sat Dec 9 17:18:14 2017 -88.09615 -18.77290 -18.77229 -14.07721 -10.03568 -10.03457 -9.96378 -9.96166 -9.95841 -9.93990 -9.92806 -9.92698 -9.92564 -9.92445 -9.92208 -9.91917 -9.91889 -9.91840 -9.91754 -9.91722 -9.91691 -9.91598 -9.91434 -9.91428 -9.91318 -9.91309 -9.91260 -7.69605 -5.72010 -5.71527 -5.70415 -0.99513 -0.97739 -0.89581 -0.82596 -0.79371 -0.77939 -0.76441 -0.74304 -0.71261 -0.68988 -0.68606 -0.68448 -0.67169 -0.65927 -0.64380 -0.60663 -0.58731 -0.58456 -0.56993 -0.54559 -0.53967 -0.53172 -0.52908 -0.51378 -0.47560 -0.46673 -0.45985 -0.45346 -0.44562 -0.44165 -0.42130 -0.41855 -0.41374 -0.41020 -0.40553 -0.40012 -0.39409 -0.39112 -0.38980 -0.38532 -0.37992 -0.37929 -0.37777 -0.36987 -0.36551 -0.35479 -0.33323 -0.33084 -0.32993 -0.32577 -0.32483 -0.32053 -0.31416 -0.30972 -0.30375 -0.29016 -0.27525 -0.26527 -0.24892 -0.23876 -0.23287 -0.22995 -0.22681 -0.22125 -0.20859 -0.20340 -0.09204 -0.07618 -0.06801 -0.06444 -0.04246 -0.04127 -0.02574 -0.01392 -0.00335 0.02700 0.05124 0.06432 0.08364 0.08885 0.09016 0.09547 0.10008 0.10160 0.10993 0.11635 0.12062 0.12233 0.12293 0.12669 0.12869 0.13364 0.13799 0.15197 0.15212 0.15651 0.15939 0.17309 0.17440 0.17532 0.18184 0.19250 0.19870 0.20392 0.20772 0.21653 0.22283 0.22497 0.22998 0.23186 0.23407 0.24096 0.25281 0.25467 0.25953 0.26312 0.27241 0.27388 0.27637 0.28108 0.28296 0.28926 0.29626 0.30180 0.30552 0.31097 0.31540 0.31988 0.32405 0.33255 0.33410 0.33591 0.34156 0.34655 0.35032 0.35421 0.35565 0.35933 0.36359 0.36445 0.36671 0.37204 0.37821 0.37955 0.38220 0.38833 0.39104 0.39228 0.39618 0.39903 0.40116 0.40714 0.41373 0.42013 0.42459 0.42467 0.42983 0.43245 0.43664 0.44628 0.45153 0.45906 0.46628 0.46967 0.47541 0.48592 0.49017 0.49524 0.49822 0.50620 0.51317 0.51796 0.53156 0.54173 0.55065 0.55327 0.57805 0.58089 0.59000 0.59542 0.60202 0.60946 0.61489 0.61963 0.62417 0.63707 0.64103 0.64737 0.66902 0.67255 0.67838 0.68393 0.68642 0.70002 0.71315 0.71720 0.72915 0.76674 0.77449 0.78344 0.79629 0.81009 0.82037 0.83186 0.84132 0.86765 0.89778 0.90032 0.91192 0.92299 0.92430 0.92792 0.93115 0.93605 0.94635 0.95900 0.96226 0.98712 0.99137 0.99784 0.99995 1.00814 1.03412 1.04285 1.05959 1.08042 1.10833 1.11741 1.12546 1.14399 1.15333 1.17527 1.17978 1.19002 1.21507 1.22813 1.24184 1.25016 1.27418 1.30941 1.31800 1.36033 1.38550 1.40506 1.43159 1.45584 1.47450 1.49078 1.65514 1.67707 5.15765 5.17639 5.29290 7.42240 22.26512 22.29277 22.39231 22.43824 22.44545 22.51382 22.53826 22.55111 22.56386 22.58283 22.59349 22.60664 22.62599 22.63751 22.65106 22.66691 22.66893 22.69775 22.71397 22.72694 22.76456 22.78213 22.80301 31.48843 41.52378 41.53239 191.65946 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 S O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.229242 -0.167146 -0.186298 -0.307489 -0.833697 -0.591245 0.347964 0.412009 0.172363 0.169543 -0.464358 0.180660 0.145996 -0.415203 -0.391582 -0.389094 -0.393757 0.498215 -0.233054 -0.259367 -0.229330 -0.226830 -0.339054 -0.342074 -0.222751 -0.222220 -0.239641 0.294500 0.335515 0.261094 0.271934 0.260015 0.236174 0.242773 0.243752 0.230335 0.230188 0.229780 0.230561 0.268284 0.270121 0.230674 0.230736 0.231759 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 26 27 S O O N C C C C C C C C C C C C C C C C C C C C C C C 0.229242 -0.167146 -0.186298 -0.307489 -0.539197 -0.255730 0.347964 0.412009 0.172363 0.169543 0.068670 0.180660 0.145996 -0.155188 -0.155407 -0.146321 -0.150005 0.498215 -0.002719 -0.029178 0.000450 0.003732 -0.070770 -0.071953 0.007923 0.008516 -0.007881 0.00000 -9.27934185e-01 -3.57254742e-01 3.99794984e-01 3.86414640e+02 5.90310874e+00 2.89998523e+02 1.62265243e+01 1.31540543e+01 1.89303510e+02 -3.7998 -0.0013 0.0010 0.0015 4.3603 6.0252 13.1838 20.8113 24.4366 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8193 20.6008 24.1142 41.9753 53.6647 69.3393 87.5358 95.9804 107.5850 126.2662 149.7862 167.6617 176.2155 214.2984 276.9796 286.1929 290.5607 308.4770 317.8216 373.3233 403.0008 405.9901 425.6992 443.2699 448.0121 473.3814 491.9819 505.4029 545.1588 561.4561 565.6700 577.1755 593.3400 602.7511 613.9574 618.0795 641.2300 663.6504 672.9563 691.8755 705.2998 736.8226 741.6283 748.7764 751.4747 769.9006 786.9239 795.3491 828.9181 836.5558 849.3645 879.3953 886.0315 911.4714 914.2868 944.0908 948.3314 953.3857 969.9537 986.2517 990.3932 990.4141 993.9728 996.0403 1007.2746 1021.8497 1028.8861 1030.0032 1044.0658 1091.5777 1094.2348 1109.4418 1125.5754 1141.2179 1151.7377 1159.9245 1161.9781 1171.0491 1174.1360 1176.1297 1187.6327 1191.5266 1196.5788 1198.6551 1241.6896 1252.8051 1282.2549 1299.2222 1303.4880 1328.4414 1329.9318 1378.3585 1384.8495 1402.9692 1429.8676 1439.5131 1444.6040 1444.7927 1466.4906 1482.5706 1486.6856 1591.0675 1594.1473 1595.4421 1610.9931 1617.6006 1619.6329 1631.6088 1692.1899 3015.6738 3039.5983 3068.9248 3085.8338 3125.1102 3127.8112 3132.3055 3133.2307 3137.1036 3145.6163 3146.1617 3148.6802 3163.4886 3164.2115 3165.8730 3188.3749 3191.9441 6.2003 6.1295 5.6928 4.7559 5.8025 6.0926 5.0204 6.6819 5.3715 5.0351 6.1573 4.7726 6.8019 4.5554 5.4934 8.0202 4.7068 5.2720 4.5545 5.6096 2.8279 5.1733 3.4673 4.9761 3.9880 5.0106 3.6169 4.7374 5.4870 4.0098 3.4824 4.4663 4.7802 8.0098 6.2601 6.8445 6.3372 4.4474 6.1084 2.0118 4.9711 5.1645 4.1543 1.8045 1.6484 1.8821 2.3158 2.2916 3.6036 1.2544 5.2944 1.4463 1.5808 7.1500 1.4257 1.5543 1.8986 1.4222 1.3970 1.3354 5.4065 1.3810 1.3520 6.2433 4.3949 2.2413 2.1907 2.0667 2.3658 1.7086 2.1188 1.7056 1.2326 2.1771 1.8996 1.2860 2.8397 1.1357 1.1075 1.0488 1.9798 1.3904 1.1555 2.1244 1.9656 1.5873 1.4601 1.5070 1.8982 1.7788 2.6764 8.5638 9.6302 3.5325 1.0961 2.1886 2.8127 2.3021 2.6548 4.0548 2.3149 6.5879 6.7937 6.4305 5.9992 7.4526 7.1129 12.1816 12.5507 1.0642 1.0860 1.0868 1.0977 1.0855 1.0857 1.0891 1.0855 1.0896 1.0945 1.0908 1.0951 1.0972 1.1003 1.1004 1.0946 1.0968 0.0006 0.0015 0.0020 0.0049 0.0098 0.0173 0.0227 0.0363 0.0366 0.0473 0.0814 0.0790 0.1244 0.1233 0.2483 0.3870 0.2341 0.2956 0.2711 0.4606 0.2706 0.5024 0.3702 0.5761 0.4716 0.6616 0.5158 0.7130 0.9608 0.7447 0.6565 0.8766 0.9915 1.7146 1.3903 1.5406 1.5352 1.1541 1.6299 0.5674 1.4570 1.6520 1.3462 0.5961 0.5484 0.6573 0.8449 0.8541 1.4588 0.5172 2.2504 0.6590 0.7312 3.4998 0.7022 0.8162 1.0060 0.7616 0.7744 0.7653 3.1245 0.7982 0.7870 3.6493 2.6272 1.3789 1.3664 1.2919 1.5195 1.1995 1.4947 1.2369 0.9201 1.6706 1.4847 1.0194 2.2590 0.9176 0.8996 0.8548 1.6453 1.1630 0.9747 1.7983 1.7855 1.4679 1.4144 1.4988 1.9003 1.8495 2.7891 9.5861 10.8816 4.0967 1.3203 2.6721 3.4584 2.8313 3.3639 5.2511 3.0145 9.8259 10.1722 9.6440 9.1735 11.4895 10.9934 19.1067 21.1747 5.7023 5.9115 6.0307 6.1583 6.2462 6.2580 6.2958 6.2789 6.3182 6.3806 6.3615 6.3967 6.4695 6.4905 6.4979 6.5560 6.5838 0.0145 0.2170 0.1969 0.3862 0.7859 3.0174 2.0923 2.1757 2.1045 1.2045 1.7326 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