Gaussian 09 GINC-KIMIK2032 CBGUSER 000036989 EM64L-G09RevD.01 4-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 282.25239999999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,11,12,13,14,5,7,9,10,8,15,16,6,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:42SOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s6;s4;s1s9;s8;s8;s11;s12;s3s13s14;s1;s16;s16;s17;s18;s19s20;s5;s5;s6;s7;s7;s4;s9;s9;s10;s10;s11;s12;s2;s13;s14;s17;s18;s19;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14075.inp" -scrdir="/scratch/" chk=000036989.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 000036989 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 32 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 10 16 6 34 15 41 7 9 27 6 7 22 23 8 24 25 26 11 12 10 28 29 30 31 13 32 14 33 15 35 15 36 17 18 19 37 20 38 21 39 21 40 42 1.8164 1.7893 1.4291 0.9725 1.361 0.9726 1.4588 1.4558 1.0197 1.5373 1.529 1.0985 1.0972 1.511 1.0965 1.097 1.0957 1.385 1.3851 1.5236 1.0973 1.0973 1.0963 1.0955 1.395 1.0861 1.3949 1.0857 1.3947 1.0868 1.3949 1.0866 1.3914 1.3913 1.3949 1.087 1.3948 1.087 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 15 7 7 9 6 6 6 7 7 22 2 2 2 5 5 8 4 4 4 5 5 25 6 6 11 4 4 4 10 10 28 1 1 1 9 9 30 8 8 13 8 8 14 11 11 15 12 12 15 3 3 13 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 16 34 41 9 27 27 7 22 23 22 23 23 5 8 24 8 24 24 5 25 26 25 26 26 11 12 12 10 28 29 28 29 29 9 30 31 30 31 31 13 32 32 14 33 33 15 35 35 15 36 36 13 14 14 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 20 42 42 101.4079 107.5601 108.9085 110.8697 109.8649 109.9682 112.9983 108.8843 110.66 109.8618 109.3106 104.8039 109.0435 107.9484 106.0274 113.9123 109.6346 109.9577 110.1877 109.965 110.7748 108.3513 110.3093 107.1754 119.3009 119.2737 121.4255 109.8473 109.8245 109.6177 109.9466 109.4841 108.0942 110.3374 109.5346 108.5244 109.4041 111.0615 107.9313 119.2805 121.4134 119.306 119.2868 121.6935 119.0172 120.0107 119.2712 120.718 120.0011 119.6716 120.3273 119.9649 120.0396 119.9955 119.771 119.7449 120.4841 119.7613 121.388 118.8503 119.7608 121.2296 119.0096 119.9949 120.0174 119.9877 119.9963 120.0148 119.9889 120.0027 120.0026 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 10 10 34 34 34 41 41 9 9 9 27 27 27 7 7 7 27 27 27 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 2 2 5 5 24 24 6 6 12 12 6 6 11 11 4 4 4 28 28 28 29 29 29 8 8 32 32 8 8 33 33 11 11 35 35 12 12 36 36 1 1 18 18 1 1 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 40 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 16 16 6 6 6 15 15 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 30 31 17 18 5 8 24 13 14 5 25 26 5 25 26 10 28 29 10 28 29 2 8 24 2 8 24 2 8 24 4 25 26 4 25 26 4 25 26 11 12 11 12 11 12 13 32 13 32 14 33 14 33 1 30 31 1 30 31 1 30 31 15 35 15 35 15 36 15 36 3 14 3 14 3 13 3 13 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 20 42 20 42 19 42 19 42 -149.9998 -29.5048 88.1028 -60.001 119.984 -57.765 178.0025 60.2049 -0.0432 -179.9967 179.5688 -61.0596 57.2243 -58.6722 60.6993 178.9833 -178.4833 60.475 -58.1442 59.8182 -61.2235 -179.8427 -179.1661 -58.5248 65.1592 58.4714 179.1127 -57.2033 -56.2113 64.43 -171.886 -59.4233 -179.7714 63.1952 62.391 -57.9572 -174.9905 176.8755 56.5274 -60.5059 -115.7722 64.2787 122.9756 -56.9735 -0.5333 179.5176 -179.9558 -0.0378 -0.0078 179.9102 179.9607 -0.6259 0.0128 179.4262 -179.9797 59.4471 -59.5936 -59.0114 -179.5846 61.3747 59.6003 -60.9729 179.9864 0.0012 179.9758 -179.9186 0.0561 -0.0111 179.8677 -179.4403 0.4384 -179.9533 0.0003 0.0724 -179.974 179.9582 0.0047 0.0803 -179.8733 179.9846 -0.2571 -0.0002 179.7581 -179.982 -0.0156 0.0028 179.9692 -0.0025 179.9418 -179.7669 0.1774 -0.0028 179.9848 -179.9699 0.0177 0.0025 179.9878 -179.9418 0.0435 0.0001 -179.9852 -179.9875 0.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74423 LenC2= 12162 LenP2D= 37434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.82D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00283 0.00367 0.00422 0.00524 0.00825 0.00930 0.01071 0.01281 0.01655 0.01904 0.02102 0.02153 0.02156 0.02157 0.02158 0.02158 0.02160 0.02166 0.02169 0.02174 0.02186 0.02189 0.02204 0.02211 0.02253 0.02296 0.02391 0.02513 0.03469 0.04330 0.04541 0.04793 0.05092 0.05185 0.05332 0.05582 0.05670 0.05970 0.08052 0.08557 0.08990 0.09270 0.10736 0.11729 0.12445 0.12664 0.12863 0.13423 0.15191 0.15674 0.15799 0.15999 0.16000 0.16001 0.16004 0.16011 0.16025 0.16109 0.16497 0.17589 0.19158 0.20307 0.21757 0.21912 0.22007 0.22013 0.22062 0.22286 0.23179 0.23345 0.23606 0.24222 0.24449 0.24904 0.25117 0.25402 0.26761 0.29159 0.29813 0.30216 0.32125 0.33475 0.33911 0.33944 0.33987 0.33994 0.34074 0.34135 0.34172 0.34269 0.34508 0.35159 0.35198 0.35219 0.35242 0.35265 0.35273 0.35329 0.35357 0.36868 0.37366 0.37859 0.40526 0.42324 0.42406 0.43257 0.43472 0.44379 0.45910 0.46335 0.46474 0.46555 0.47182 0.47394 0.47771 0.49688 0.51914 0.52845 0.52867 RFO step: Lambda=-6.79814384D-08. 1 2 3 0.00194593 0.00000181 0.00000000 0.00000053 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.57060 3.47047 2.79894 1.87261 2.66196 1.86958 2.80565 2.79642 1.94904 2.93901 2.91142 2.10362 2.09146 2.87207 2.09492 2.11206 2.09069 2.67422 2.68073 2.90644 2.11173 2.09097 2.08301 2.08872 2.66980 2.07298 2.66163 2.06773 2.67469 2.07518 2.67254 2.06768 2.67536 2.68217 2.67300 2.06741 2.66594 2.07122 2.66916 2.07113 2.67529 2.07071 2.06956 1.78845 1.89517 1.93206 1.99972 1.93635 1.93922 1.99338 1.89594 1.89334 1.90549 1.90480 1.86677 1.90713 1.86708 1.92246 1.96919 1.89048 1.90753 1.94441 1.96437 1.88067 1.90093 1.90604 1.86498 2.09977 2.11011 2.07291 1.90849 1.97942 1.88303 1.91655 1.91011 1.86471 1.89361 1.91156 1.88949 1.91989 1.93681 1.91201 2.11116 2.08208 2.08994 2.11053 2.07411 2.09806 2.08399 2.09651 2.10264 2.08719 2.12152 2.07445 2.14375 2.03888 2.10054 2.16546 2.02846 2.08926 2.09081 2.11337 2.07900 2.09515 2.09398 2.09405 2.10670 2.08045 2.09603 2.10258 2.08285 2.09775 2.08186 2.10092 2.10041 3.13818 -1.04911 1.03478 0.03090 -3.11242 -0.93716 -3.07415 1.13760 0.00877 -3.12625 3.08509 -1.05709 0.99465 -0.98494 1.15606 -3.07538 -2.96594 1.17190 -0.88988 1.10557 -1.03977 -3.10156 3.11911 -1.08950 1.02458 0.98775 3.06232 -1.10678 -1.03553 1.03904 -3.13006 -1.05390 3.05227 1.02146 1.07223 -1.10478 -3.13560 3.10704 0.93003 -1.10078 -2.57299 0.59912 1.61248 -1.49860 -0.49188 2.68022 -3.10184 0.03918 0.00989 -3.13228 3.10657 -0.06883 -0.00497 3.10281 -3.10568 1.08680 -1.03189 -0.92337 -3.01407 1.15042 1.11832 -0.97238 -3.09107 -0.00645 -3.13795 3.13572 0.00422 -0.00331 3.12956 -3.11063 0.02225 -3.13683 -0.00204 -0.00537 3.12943 -3.14113 0.00686 0.00894 -3.12625 3.14085 0.00162 0.00105 -3.13818 -3.14018 0.00247 -0.00024 -3.14077 -0.00094 -3.14104 3.13834 -0.00176 -0.00069 -3.14152 3.13984 -0.00099 0.00002 -3.14109 3.14010 -0.00101 0.00080 -3.14128 -3.14156 -0.00045 0.00002 -0.00008 -0.00003 -0.00001 -0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00005 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 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0.00059 0.00052 0.00063 0.00013 -0.00021 0.00001 -0.00032 -0.00006 -0.00010 0.00005 0.00001 0.00005 0.00003 0.00001 0.00013 0.00011 0.00009 0.00016 0.00014 0.00013 -0.00007 -0.00013 0.00027 0.00021 -0.00005 -0.00006 -0.00002 -0.00002 -0.00001 0.00007 0.00005 0.00013 0.00007 -0.00001 0.00008 0.00000 -0.00010 0.00005 -0.00010 0.00005 0.00017 0.00012 0.00016 0.00012 -0.00005 -0.00002 -0.00020 -0.00017 -0.00008 -0.00015 -0.00003 -0.00010 0.00014 -0.00001 0.00011 -0.00004 -0.00008 0.00007 0.00000 0.00015 0.00025 -0.00022 0.00000 -0.00003 -0.00009 -0.00003 -0.00008 -0.00007 -0.00003 -0.00001 0.00006 0.00000 -0.00001 0.00003 -0.00003 0.00002 -0.00005 -0.00012 0.00002 -0.00003 -0.00001 -0.00004 -0.00004 -0.00002 0.00011 -0.00004 -0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 0.00009 0.00007 0.00031 0.00002 0.00007 -0.00009 0.00016 -0.00002 -0.00005 0.00006 -0.00006 0.00003 -0.00001 -0.00002 -0.00008 -0.00001 0.00010 -0.00004 -0.00001 0.00013 -0.00005 -0.00003 0.00001 0.00006 -0.00011 0.00004 -0.00010 0.00011 -0.00003 -0.00006 0.00007 0.00001 -0.00012 -0.00007 -0.00007 0.00021 0.00001 0.00003 -0.00004 0.00020 -0.00016 -0.00002 -0.00003 0.00004 0.00004 -0.00009 0.00005 0.00003 -0.00003 0.00000 0.00000 0.00005 -0.00005 0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00006 0.00000 0.00012 -0.00013 0.00000 0.00004 -0.00003 0.00000 -0.00003 0.00002 -0.00002 -0.00002 0.00003 -0.00074 -0.00059 -0.00064 -0.00032 -0.00031 -0.00074 -0.00065 -0.00074 0.00008 -0.00001 -0.00096 -0.00106 -0.00097 -0.00059 -0.00070 -0.00061 0.00149 0.00156 0.00150 0.00115 0.00123 0.00116 -0.00108 -0.00112 -0.00106 -0.00107 -0.00112 -0.00106 -0.00108 -0.00112 -0.00106 -0.00100 -0.00091 -0.00088 -0.00089 -0.00080 -0.00077 -0.00095 -0.00087 -0.00084 0.00053 0.00074 0.00055 0.00076 0.00055 0.00076 0.00018 -0.00004 -0.00003 -0.00024 -0.00010 -0.00023 0.00010 -0.00002 0.00044 0.00047 0.00028 0.00047 0.00050 0.00031 0.00049 0.00052 0.00033 -0.00003 -0.00012 0.00018 0.00010 -0.00011 -0.00011 0.00002 0.00001 -0.00007 0.00002 0.00002 0.00011 0.00013 0.00005 0.00014 0.00005 0.00000 0.00008 -0.00001 0.00007 0.00004 0.00004 0.00005 0.00004 -0.00005 0.00000 -0.00013 -0.00009 -0.00002 -0.00007 -0.00002 -0.00007 0.00007 0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00006 3.57086 3.47025 2.79894 1.87258 2.66187 1.86955 2.80557 2.79636 1.94902 2.93900 2.91148 2.10362 2.09145 2.87210 2.09489 2.11208 2.09064 2.67410 2.68075 2.90641 2.11172 2.09093 2.08297 2.08870 2.66991 2.07294 2.66161 2.06772 2.67465 2.07518 2.67255 2.06769 2.67534 2.68213 2.67300 2.06743 2.66597 2.07121 2.66918 2.07112 2.67528 2.07070 2.06955 1.78836 1.89526 1.93212 2.00004 1.93637 1.93928 1.99329 1.89610 1.89332 1.90544 1.90486 1.86671 1.90715 1.86707 1.92244 1.96911 1.89048 1.90763 1.94437 1.96436 1.88081 1.90088 1.90601 1.86499 2.09983 2.11000 2.07296 1.90839 1.97953 1.88301 1.91649 1.91017 1.86472 1.89349 1.91149 1.88942 1.92011 1.93682 1.91204 2.11112 2.08228 2.08979 2.11050 2.07408 2.09810 2.08403 2.09642 2.10269 2.08722 2.12149 2.07445 2.14375 2.03893 2.10049 2.16548 2.02845 2.08926 2.09083 2.11342 2.07894 2.09516 2.09410 2.09393 2.10670 2.08049 2.09600 2.10259 2.08282 2.09778 2.08185 2.10090 2.10044 3.13743 -1.04970 1.03414 0.03059 -3.11273 -0.93790 -3.07479 1.13686 0.00885 -3.12626 3.08414 -1.05815 0.99368 -0.98553 1.15536 -3.07600 -2.96445 1.17346 -0.88839 1.10673 -1.03855 -3.10040 3.11803 -1.09063 1.02352 0.98667 3.06120 -1.10784 -1.03661 1.03792 -3.13112 -1.05490 3.05136 1.02058 1.07134 -1.10559 -3.13637 3.10609 0.92916 -1.10162 -2.57246 0.59985 1.61304 -1.49784 -0.49133 2.68098 -3.10166 0.03914 0.00986 -3.13252 3.10647 -0.06906 -0.00487 3.10279 -3.10524 1.08727 -1.03161 -0.92290 -3.01357 1.15073 1.11882 -0.97186 -3.09074 -0.00648 -3.13807 3.13591 0.00432 -0.00343 3.12945 -3.11062 0.02226 -3.13690 -0.00202 -0.00535 3.12953 -3.14100 0.00691 0.00907 -3.12620 3.14085 0.00170 0.00104 -3.13811 -3.14014 0.00251 -0.00019 -3.14072 -0.00099 -3.14104 3.13820 -0.00185 -0.00072 -3.14159 3.13981 -0.00106 0.00009 -3.14107 3.14013 -0.00104 0.00076 -3.14126 -3.14155 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000012 0.009368 0.001947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.633003e-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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 10 16 6 34 15 41 7 9 27 6 7 22 23 8 24 25 26 11 12 10 28 29 30 31 13 32 14 33 15 35 15 36 17 18 19 37 20 38 21 39 21 40 42 1.8895 1.8365 1.4811 0.9909 1.4087 0.9893 1.4847 1.4798 1.0314 1.5553 1.5407 1.1132 1.1068 1.5198 1.1086 1.1177 1.1063 1.4151 1.4186 1.538 1.1175 1.1065 1.1023 1.1053 1.4128 1.097 1.4085 1.0942 1.4154 1.0981 1.4142 1.0942 1.4157 1.4193 1.4145 1.094 1.4108 1.096 1.4125 1.096 1.4157 1.0958 1.0952 -DE/DX = 0.0|-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 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 10 6 15 7 7 9 6 6 6 7 7 22 2 2 2 5 5 8 4 4 4 5 5 25 6 6 11 4 4 4 10 10 28 1 1 1 9 9 30 8 8 13 8 8 14 11 11 15 12 12 15 3 3 13 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 16 34 41 9 27 27 7 22 23 22 23 23 5 8 24 8 24 24 5 25 26 25 26 26 11 12 12 10 28 29 28 29 29 9 30 31 30 31 31 13 32 32 14 33 33 15 35 35 15 36 36 13 14 14 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 20 42 42 102.4706 108.5851 110.6986 114.5757 110.9449 111.1091 114.2122 108.6296 108.4802 109.1766 109.137 106.9578 109.2702 106.9761 110.1488 112.8265 108.3168 109.2935 111.4067 112.5502 107.7547 108.9154 109.2079 106.8552 120.3079 120.9003 118.7693 109.3485 113.4123 107.8899 109.81 109.441 106.84 108.496 109.5246 108.26 110.0018 110.9712 109.5499 120.9608 119.2943 119.7449 120.9242 118.8375 120.2098 119.4041 120.1212 120.4722 119.587 121.554 118.8572 122.8279 116.8191 120.3519 124.0719 116.2222 119.7059 119.7946 121.0873 119.118 120.0433 119.9763 119.9803 120.7052 119.201 120.0937 120.469 119.3385 120.1925 119.282 120.3736 120.3444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 10 10 34 34 34 41 41 9 9 9 27 27 27 7 7 7 27 27 27 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 2 2 5 5 24 24 6 6 12 12 6 6 11 11 4 4 4 28 28 28 29 29 29 8 8 32 32 8 8 33 33 11 11 35 35 12 12 36 36 1 1 18 18 1 1 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 16 16 6 6 6 15 15 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 30 31 17 18 5 8 24 13 14 5 25 26 5 25 26 10 28 29 10 28 29 2 8 24 2 8 24 2 8 24 4 25 26 4 25 26 4 25 26 11 12 11 12 11 12 13 32 13 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-0.0578 0.0458 -179.9818 -179.9982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.25239999999985 AuxInfo=1/0/N:21,19,20,17,18,11,12,13,14,5,7,9,10,8,15,16,6,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:42SOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s6;s4;s1s9;s8;s8;s11;s12;s3s13s14;s1;s16;s16;s17;s18;s19s20;s5;s5;s6;s7;s7;s4;s9;s9;s10;s10;s11;s12;s2;s13;s14;s17;s18;s19;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.207741 0.000000 8.903768 6.232814 0.000000 4.056908 4.277008 6.871740 0.000000 6.471776 2.416438 6.420447 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8.467210 2.797683 3.700853 5.002741 3.378882 2.556694 4.127930 1.418580 6.034989 6.971056 2.438711 0.000000 7.018911 4.817140 2.479786 4.846507 4.653631 3.850711 4.508872 2.460829 5.278388 5.909066 1.412796 2.824896 0.000000 8.979846 4.174536 2.404586 5.940843 4.616414 3.854016 5.085330 2.459627 6.751766 7.668681 2.823672 1.408474 2.454866 0.000000 8.326902 5.009521 1.408651 5.870687 5.136789 4.355131 5.239128 2.835797 6.421488 7.204074 2.441890 2.439447 1.415385 1.414246 0.000000 1.836496 9.270025 10.303220 5.367230 7.844143 7.969020 6.699909 8.257869 4.274191 2.905421 7.380274 9.611488 8.038421 10.137311 9.423309 0.000000 2.879278 8.876086 10.396000 5.409787 7.771196 7.697873 6.848291 8.092340 4.642908 3.111467 7.277704 9.488609 8.042216 10.097368 9.444871 1.415740 0.000000 2.773217 10.666924 11.316236 6.689486 9.178924 9.343587 7.963604 9.564870 5.488501 4.238795 8.620094 10.890541 9.159403 11.334865 10.537081 1.419342 2.451607 0.000000 4.178767 9.971511 11.480503 6.752183 9.049060 8.873744 8.206142 9.273768 6.051250 4.515894 8.440020 10.668862 9.162063 11.259187 10.571483 2.448513 1.414493 2.821947 0.000000 4.105617 11.585674 12.313842 7.808764 10.275978 10.325780 9.151289 10.575464 6.717208 5.350544 9.614456 11.925187 10.150279 12.373805 11.551030 2.451474 2.827221 1.410755 2.440350 0.000000 4.673019 11.279281 12.397570 7.844735 10.226815 10.124492 9.266929 10.453228 6.964309 5.472327 9.542498 11.832754 10.159625 12.347379 11.574843 2.839230 2.456866 2.453547 1.412461 1.415700 0.000000 6.834295 2.683648 7.569855 2.760429 1.113189 2.182690 2.177045 3.503339 4.161762 5.124069 4.385382 4.307192 5.681645 5.618793 6.196006 7.977892 7.818870 9.328989 9.051174 10.376063 10.260577 0.000000 7.440626 2.700917 6.339571 3.445662 1.106753 2.175993 2.171750 2.793098 4.656749 5.890822 3.839133 3.138347 4.861470 4.324883 5.055053 8.792614 8.800746 10.092774 10.101599 11.237948 11.250631 1.784032 0.000000 6.337879 2.133989 6.235719 2.704555 2.175195 1.108585 2.823900 2.156905 4.028703 4.514391 2.663686 3.419593 4.060941 4.591615 4.842401 7.163694 6.765227 8.561554 7.883880 9.462096 9.170695 2.516126 3.082417 0.000000 5.498299 4.651848 7.240921 2.173974 2.176963 3.545849 1.117655 4.104241 2.811728 4.260438 4.422891 4.912382 5.419823 5.829372 6.044637 7.048678 7.342713 8.232914 8.724987 9.480785 9.707604 2.524091 2.454220 3.852655 0.000000 5.324750 4.189194 5.559889 2.104776 2.172364 2.831997 1.106344 2.782574 2.705117 4.049787 2.775580 3.678942 3.656847 4.387505 4.371784 6.812606 7.056851 8.017961 8.423603 9.237778 9.425816 3.090011 2.517277 3.160570 1.786116 0.000000 4.435150 4.463470 8.034043 1.031390 2.700551 3.345955 2.088742 4.343051 2.086366 2.711514 4.443761 5.596598 5.730502 6.668347 6.720568 5.494081 5.400716 6.836580 6.681176 7.880675 7.822390 2.525505 3.704243 2.880290 2.529721 2.977043 0.000000 2.893908 6.495939 8.324553 2.180074 4.293211 5.157695 2.873553 5.617309 1.117482 2.186143 5.284375 6.767262 6.185930 7.500868 7.240002 4.525646 5.090435 5.596777 6.487485 6.888268 7.278077 4.475244 4.979245 4.879592 2.740917 3.201512 2.499268 0.000000 2.990547 6.008612 6.728630 2.102410 4.085960 4.540578 2.661143 4.555798 1.106496 2.173176 3.885461 5.702488 4.587819 6.212555 5.726252 4.578777 5.081493 5.688144 6.478924 6.960650 7.307759 4.652486 4.750079 4.283821 3.041072 2.397749 2.976653 1.785923 0.000000 2.485419 6.259948 7.713972 2.731674 5.015279 4.936227 4.063488 5.205509 2.177224 1.102279 4.420316 6.584286 5.295689 7.210824 6.654294 3.079623 2.979516 4.443287 4.300186 5.412491 5.363587 5.300327 5.992193 4.146692 4.740180 4.148031 3.104464 3.098366 2.481442 0.000000 2.469936 6.618629 9.134563 2.722278 5.108977 5.413729 4.165566 6.090835 2.191813 1.105303 5.644294 7.468999 6.707833 8.310017 7.974365 3.053534 2.975474 4.401776 4.288515 5.371877 5.334912 5.047457 6.115321 4.643202 4.535250 4.645587 2.535467 2.575216 3.098974 1.803359 0.000000 5.411989 4.035399 4.649639 3.008895 3.511737 2.742343 3.209886 2.173729 3.569463 3.996992 1.096976 3.432472 2.176509 3.920632 3.436453 6.327156 6.183816 7.589358 7.345587 8.555461 8.456707 4.328704 4.184380 2.438157 4.277080 2.746914 3.801690 4.610543 3.210038 3.352779 4.660556 0.000000 9.204204 2.462169 4.578083 5.471234 3.430953 2.749735 4.487427 2.169555 6.640037 7.627148 3.425928 1.094194 3.918703 2.175309 3.434049 10.362155 10.198164 11.675130 11.378756 12.711295 12.584306 4.187132 2.979717 3.744702 5.151247 4.241692 5.917640 7.288553 6.429990 7.315063 8.013212 4.329892 0.000000 8.458289 0.990941 7.330996 4.465127 2.596515 2.027633 4.049757 3.277260 5.938893 6.611433 4.472353 3.747728 5.698281 5.140557 5.967911 9.332313 8.889184 10.741700 9.959105 11.633812 11.287682 2.370446 2.908548 2.427335 4.705276 4.594464 4.302673 6.523871 6.296773 6.429861 6.528565 4.666582 3.329777 0.000000 6.697614 5.784586 2.746197 5.215085 5.472427 4.726643 5.092403 3.453459 5.371349 5.822118 2.181517 3.923004 1.098136 3.451750 2.187609 7.622898 7.686447 8.642474 8.750409 9.595208 9.651999 6.474663 5.772052 4.757398 5.979280 4.200097 6.142182 6.298386 4.573417 5.135997 6.714697 2.508133 5.016716 6.626206 0.000000 10.025604 4.835037 2.595153 6.946142 5.430890 4.744243 5.988502 3.458886 7.769350 8.736807 3.917583 2.189507 3.437041 1.094171 2.165863 11.214736 11.190342 12.398977 12.350606 13.448090 13.433954 6.393389 4.973736 5.558221 6.638627 5.303909 7.649442 8.467077 7.215398 8.299803 9.374081 5.014514 2.531739 5.779139 4.343425 0.000000 3.065700 7.857782 9.783526 4.630931 6.883545 6.734847 6.094571 7.210629 4.111265 2.598679 6.490038 8.620830 7.367702 9.308785 8.750473 2.191047 1.094024 3.451292 2.168807 3.921066 3.439252 6.899338 7.942245 5.763852 6.673964 6.369000 4.566891 4.698841 4.642042 2.312411 2.344150 5.396184 9.284850 7.850319 7.123997 10.402531 0.000000 2.864785 11.122762 11.444271 6.982599 9.461630 9.745717 8.138773 9.898130 5.650635 4.620063 8.935886 11.172551 9.393107 11.554784 10.729037 2.184119 3.445229 1.096040 3.917983 2.176432 3.445248 9.662353 10.303002 9.053958 8.299609 8.126734 7.203259 5.609785 5.740168 4.954835 4.906583 7.959640 11.972152 11.226399 8.849499 12.592724 4.361034 0.000000 5.049722 9.897762 11.720251 7.077530 9.224576 8.918920 8.544601 9.380618 6.582691 5.054980 8.613010 10.773428 9.386217 11.410470 10.777392 3.436891 2.171331 3.917912 1.095994 3.436834 2.179147 9.168944 10.306272 7.872367 9.138324 8.814267 6.928001 7.103599 7.064057 4.714087 4.714961 7.530342 11.441384 9.848999 9.025148 12.495885 2.481565 5.013952 0.000000 4.941233 12.647464 13.141622 8.803169 11.284037 11.367232 10.110987 11.577150 7.646953 6.341960 10.581343 12.908962 11.050323 13.309218 12.440563 3.440293 3.922961 2.169285 3.436774 1.095773 2.182940 11.398167 12.223563 10.523591 10.393013 10.163962 8.894330 7.746193 7.837858 6.439665 6.393024 9.538573 13.714871 12.705317 10.443848 14.373501 5.016834 2.495350 4.348008 0.000000 8.896001 6.954457 0.989338 7.254696 6.944307 6.214865 6.776408 4.714431 7.482159 8.115556 3.939995 4.421783 2.539403 3.244704 1.987021 9.904792 10.037558 10.839481 11.076952 11.802870 11.920380 8.022119 6.901939 6.550487 7.527679 5.786857 8.190098 8.292272 6.606411 7.496043 9.022687 4.666991 5.381720 7.908222 2.383251 3.566728 9.503410 10.947014 11.350926 12.587544 0.000000 5.767868 12.142674 13.279297 8.858271 11.202511 11.038448 10.295079 11.376026 8.029254 6.522819 10.462994 12.754837 11.063875 13.263656 12.478145 3.934392 3.449352 3.446129 2.181453 2.184060 1.095162 11.208826 12.242554 10.052154 10.757645 10.465064 8.800665 8.355185 8.379854 6.364844 6.336251 9.378774 13.502969 12.135068 10.534925 14.348134 4.340991 4.349799 2.515766 2.520044 12.781478 0.000000 0.4612327 0.0889945 0.0827085 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= 243 243 243 243 243 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74423 LenC2= 11809 LenP2D= 36208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.70D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 241 241 241 241 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1261.98704106351 -1262.09218785070 -0.105146787194 -1262.36543380709 -0.273245956384 -1262.37547664238 -0.010042835295 -1262.39113584259 -0.015659200207 -1262.39258079963 -0.001444957035 -1262.39261950881 -0.000038709183 -1262.39262672601 -0.000007217204 -1262.39271535600 -0.000088629987 -1262.39271538011 -0.000000024112 -1262.39271561956 -0.000000239450 -1262.39271574575 -0.000000126184 -1262.39271575291 -0.000000007168 -1262.39271575314 -0.000000000229 -1262.39271575319 -0.000000000044 -1262.39271575319 -0.000000000003 -1262.39271575 16 1.258454813099e+03 -6.284805854909e+03 2.101719850542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.84639751e-01 -4.58952803e-01 4.90419877e-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 16 8 8 7 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 1 1 1 1 -0.008445659 -0.002107028 -0.037025901 0.033528723 0.003267492 0.013381090 0.019494621 0.020760811 -0.017657007 0.000382962 0.012414591 0.005891592 -0.001863425 0.004685489 -0.004897149 -0.013124300 0.003444196 -0.007364138 0.010410566 -0.008983981 0.006087903 -0.011791681 -0.034766193 0.013108439 -0.008825261 0.001593760 0.003343808 0.012591606 -0.003550147 0.016412767 -0.006889609 0.011893540 0.002588980 0.011406601 0.007827230 -0.009668051 -0.011094663 0.000812578 0.007305294 0.015056390 -0.002046867 -0.010001615 -0.005598114 -0.013003343 0.006432156 0.005134792 -0.003982274 -0.001011388 -0.003580690 -0.010224880 0.010943844 0.001101826 0.011919275 -0.010736363 -0.003617712 -0.004166485 0.009467125 -0.004125785 0.009707362 -0.001617370 -0.008244633 0.008200399 0.008411237 -0.004116736 -0.007716348 0.004152800 0.006719107 0.002686749 -0.002032756 -0.012850718 0.003869875 -0.003657112 0.002106469 -0.008054147 -0.013282826 -0.000294488 0.006699531 -0.000049952 -0.001712094 -0.007793757 0.007216209 -0.005046412 -0.005711019 -0.014172445 0.001516724 0.004085879 -0.001907259 0.000730759 0.003343287 0.002324337 0.001307682 -0.006371337 0.004111572 -0.004116534 -0.003420606 0.003119395 0.002470383 -0.005493737 0.000245504 0.000333068 -0.015946598 0.008038642 -0.004035068 0.007657197 0.001528449 0.003822534 0.004162479 -0.003225646 0.001953849 -0.005926821 -0.001338827 0.004112053 -0.000344700 -0.004739531 -0.002472385 -0.003100583 0.005165189 -0.000934374 0.006199594 -0.001741762 -0.007485095 0.013850330 0.002771236 -0.003915280 0.003629207 0.004079527 0.037025901 0.009315557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1262.41709345825 -1262.41744787495 -0.000354416701 -1262.41744800046 -0.000000125513 -1262.41744913235 -0.000001131888 -1262.41754411018 -0.000094977828 -1262.41754423723 -0.000000127053 -1262.41754420427 0.000000032962 -1262.41754435306 -0.000000148795 -1262.41754435820 -0.000000005132 -1262.41754435835 -0.000000000151 -1262.41754435834 0.000000000011 -1262.41754436 11 1.256921207477e+03 -6.202719801322e+03 2.061496975978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.089868 -18.788547 -18.756816 -13.995224 -9.963402 -9.950977 -9.942210 -9.937004 -9.934695 -9.928230 -9.911396 -9.911087 -9.910844 -9.910378 -9.906047 -9.905947 -9.905179 -9.903612 -9.902890 -9.898235 -9.897825 -7.691152 -5.714538 -5.709351 -5.700297 -0.965281 -0.923992 -0.836166 -0.785409 -0.772859 -0.737128 -0.712418 -0.686033 -0.679262 -0.674107 -0.664305 -0.623080 -0.596905 -0.562958 -0.561967 -0.549299 -0.545326 -0.525028 -0.518888 -0.487893 -0.467513 -0.457094 -0.446889 -0.437111 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15.957503 15.959710 15.956210 15.958711 15.956689 15.958972 15.955555 15.955381 15.956243 15.955591 15.956298 15.954857 15.956568 15.954670 15.954551 15.954618 15.954799 18.392440 17.451888 17.460420 17.472937 2.582140 2.510874 1.735222 1.539252 1.552281 1.647866 1.642704 1.637316 1.610613 1.606203 1.678103 1.899399 1.720255 1.479483 1.398715 1.453044 1.509421 1.603049 1.590291 1.425797 1.076312 1.419977 1.154325 1.309386 1.271700 1.232643 1.350244 1.360692 1.265792 1.402131 1.311257 1.293263 1.354814 1.265413 1.341681 1.314025 1.474786 1.062316 1.339095 1.282370 1.274756 1.736571 1.457196 1.548391 1.483672 1.785380 1.799855 1.532716 1.959093 1.268030 1.133209 1.186179 2.126708 1.647310 1.672449 1.729669 1.370306 1.482037 1.371650 1.652981 1.872134 2.292136 1.471012 1.453547 1.232662 1.178470 1.246352 1.667722 1.620526 1.208454 1.388739 1.281485 1.787352 1.359319 1.211597 1.521650 1.198248 1.323065 1.460396 1.182711 1.349439 1.363323 1.529929 1.452958 1.524345 1.394649 1.512190 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2.748516 2.897260 2.694870 2.746049 2.996518 2.766814 2.786148 2.916235 2.951236 3.552208 5.028788 4.868129 13.841532 13.880055 13.874410 29.780720 57.408675 57.408139 57.409036 57.410916 57.406353 57.406823 57.409046 57.408150 57.395315 57.389256 57.392750 57.373816 57.394382 57.395044 57.397716 57.381188 57.383737 80.072956 105.846277 105.847541 495.269795 1.256921207477D+03 PT4764.900S Thu May 4 17:46:34 2017 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 S O O N 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 H H H H 0.231596 -0.433478 -0.412045 -0.263999 -0.524835 -0.231067 -0.393530 0.593259 -0.313571 -0.724349 -0.456319 -0.360187 -0.432154 -0.375376 0.309275 -0.202958 -0.189744 -0.272075 -0.234716 -0.212662 -0.239202 0.190249 0.235578 0.220955 0.195821 0.243369 0.237220 0.194369 0.235136 0.287817 0.239938 0.243447 0.250418 0.331034 0.218609 0.249143 0.245253 0.260370 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08987 -18.78855 -18.75682 -13.99522 -9.96340 -9.95098 -9.94221 -9.93700 -9.93469 -9.92823 -9.91140 -9.91109 -9.91084 -9.91038 -9.90605 -9.90595 -9.90518 -9.90361 -9.90289 -9.89824 -9.89783 -7.69115 -5.71454 -5.70935 -5.70030 -0.96528 -0.92399 -0.83617 -0.78541 -0.77286 -0.73713 -0.71242 -0.68603 -0.67926 -0.67411 -0.66431 -0.62308 -0.59690 -0.56296 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2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74104 1.22735 0.97791 1.00772 1.07538 0.87305 1.79150 1.80790 1.79596 0.21173 0.20970 0.21148 0.61393 0.81734 0.66606 0.38898 0.84665 0.55770 1.13237 0.85943 0.94453 0.93224 1.15403 1.04647 1.23002 0.43512 0.27245 0.45980 1.13231 0.85944 0.94868 0.89937 1.16210 0.99858 1.29209 0.39374 0.23616 0.51339 1.15938 0.83100 0.83320 0.77025 0.90616 1.05563 1.07565 0.10329 0.24238 0.32989 1.17432 0.81411 0.72697 0.63332 0.90559 0.87625 0.87255 0.20831 0.15471 0.11708 1.17444 0.81402 0.73996 0.61626 0.85130 0.85978 0.83424 0.11185 0.07486 0.11033 1.17434 0.81426 0.73000 0.63343 0.79833 0.94643 0.88184 0.04026 0.23944 0.12697 1.17435 0.81399 0.75350 0.40049 0.91125 0.88984 0.79864 -0.23985 -0.15012 0.18205 1.17432 0.81425 0.72781 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0.11749 0.22307 0.02993 0.51297 0.30338 0.51023 0.25291 0.51616 0.26124 0.51371 0.28514 0.51392 0.24453 0.50665 0.25083 0.51108 0.28171 0.51357 0.25917 0.50904 0.21706 0.51015 0.24128 0.51404 0.23356 0.51221 0.21913 0.49095 0.17690 0.51359 0.26817 0.51154 0.24098 0.51831 0.23661 0.51444 0.24454 0.51607 0.25811 0.51574 0.25598 0.48551 0.16311 0.51560 0.25443 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 S O O N 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 H H H H 0.178621 -0.466465 -0.435859 -0.306809 -0.483222 -0.187020 -0.385298 0.465857 -0.328113 -0.677683 -0.408061 -0.361799 -0.391867 -0.344087 0.279971 -0.150213 -0.169974 -0.251020 -0.249313 -0.212747 -0.240646 0.183645 0.236866 0.222598 0.201152 0.241547 0.242517 0.207217 0.227260 0.273896 0.248568 0.252400 0.268652 0.332153 0.218247 0.247474 0.245085 0.241025 0.225824 0.228282 0.351374 0.229969 0.00000 -9.99374477e-01 -7.45119301e-01 -7.61296385e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5402 -1.8939 -0.1935 3.1744 -150.7995 -116.1504 -134.0389 -8.6496 -9.8917 -3.5819 -17.1365 17.5125 -0.3760 -8.6496 -9.8917 -3.5819 -128.2046 17.3336 32.1250 61.5492 9.0169 4.2397 -21.4772 2.7734 11.1752 3.9260 -13893.3833 -1678.7876 -1020.0940 -628.2821 -231.8082 119.8743 -94.8797 -179.8559 11.2911 -2819.5926 -2523.1003 -490.4289 7.4166 -4.8184 -18.5454 0 -1262.4175444 9.577E-9 2.081E-5 -12.7406032,13.0201331,-0.2795299,-6.4308002,-7.3542614,-2.6630824 C01 [X(C17H21N1O2S1)] -0.9993745 -0.7451193 -0.0761296 @ -0.000068439 0.000022497 0.000018862 -0.000026778 -0.000003766 -0.000028557 -0.000042474 -0.000040634 0.000009311 -0.000004453 -0.000015175 -0.000035079 0.000000807 0.000012000 0.000010709 0.000023953 -0.000019910 0.000024058 -0.000026311 0.000046409 0.000035803 -0.000017084 0.000063914 -0.000008658 0.000014441 0.000008377 -0.000001843 0.000023225 0.000009339 0.000036420 -0.000017578 -0.000075465 0.000049754 0.000010285 -0.000011722 -0.000021187 0.000030071 0.000024043 -0.000013810 -0.000017386 -0.000003291 -0.000000417 0.000036033 0.000063354 -0.000018852 0.000069595 -0.000022478 -0.000023862 -0.000018883 0.000004028 -0.000035271 0.000022322 -0.000009923 0.000000087 0.000007858 -0.000005039 0.000008877 -0.000009604 -0.000000802 -0.000006329 -0.000010229 0.000008417 0.000010567 0.000000924 -0.000007100 -0.000009717 0.000007820 0.000000118 0.000001914 0.000002478 -0.000000483 -0.000003386 0.000005852 -0.000017888 -0.000004395 0.000000394 -0.000009805 0.000002887 0.000002090 -0.000006995 -0.000015251 -0.000018026 0.000000905 0.000000250 0.000005308 -0.000017453 0.000001344 -0.000017106 -0.000003946 0.000000596 0.000004649 -0.000002396 0.000009451 0.000010571 0.000010934 -0.000025734 -0.000000238 -0.000001500 0.000003059 0.000006559 0.000010963 0.000012514 -0.000008839 -0.000000202 -0.000001112 0.000003318 -0.000002642 0.000002593 0.000015136 -0.000003733 0.000013782 -0.000016118 0.000004060 0.000000328 -0.000001334 -0.000001526 0.000000855 0.000004562 0.000000462 -0.000002463 0.000010455 -0.000002105 -0.000001469 0.000002173 -0.000003839 0.000003367 282.25239999999985 AuxInfo=1/0/N:21,19,20,17,18,11,12,13,14,5,7,9,10,8,15,16,6,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:42SOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s6;s4;s1s9;s8;s8;s11;s12;s3s13s14;s1;s16;s16;s17;s18;s19s20;s5;s5;s6;s7;s7;s4;s9;s9;s10;s10;s11;s12;s2;s13;s14;s17;s18;s19;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000036989 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H21NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.25239999999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,11,12,13,14,5,7,9,10,8,15,16,6,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:42SOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s6;s4;s1s9;s8;s8;s11;s12;s3s13s14;s1;s16;s16;s17;s18;s19s20;s5;s5;s6;s7;s7;s4;s9;s9;s10;s10;s11;s12;s2;s13;s14;s17;s18;s19;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14907.inp" -scrdir="/scratch/" chk=000036989-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 000036989 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 32 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000124 0.000041 0.103509 0.026648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.040952e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1621.8841114827 260 600 260 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.25239999999985 AuxInfo=1/0/N:21,19,20,17,18,11,12,13,14,5,7,9,10,8,15,16,6,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:42SOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s6;s4;s1s9;s8;s8;s11;s12;s3s13s14;s1;s16;s16;s17;s18;s19s20;s5;s5;s6;s7;s7;s4;s9;s9;s10;s10;s11;s12;s2;s13;s14;s17;s18;s19;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.347686 0.000000 9.223218 6.360317 0.000000 4.131062 4.398051 7.139638 0.000000 6.600186 2.476498 6.495252 2.499530 0.000000 6.954833 1.481137 5.762329 3.063537 1.555257 0.000000 5.279543 3.875297 6.506924 1.484688 1.540656 2.599581 0.000000 7.183621 2.412087 4.243132 3.736192 2.561777 1.519833 3.134391 0.000000 2.789171 5.819338 7.537169 1.479802 3.848577 4.419079 2.494313 4.794124 0.000000 1.889481 6.540948 8.287944 2.462405 4.945372 5.201147 3.818755 5.618097 1.538021 0.000000 6.366357 3.677763 3.752597 3.645170 3.426922 2.546225 3.397593 1.415135 4.337319 4.984789 0.000000 8.467210 2.797682 3.700852 5.002741 3.378882 2.556694 4.127930 1.418580 6.034988 6.971056 2.438711 0.000000 7.018911 4.817140 2.479785 4.846508 4.653631 3.850711 4.508872 2.460830 5.278388 5.909066 1.412797 2.824896 0.000000 8.979846 4.174535 2.404586 5.940843 4.616413 3.854016 5.085330 2.459627 6.751766 7.668681 2.823672 1.408474 2.454866 0.000000 8.326902 5.009521 1.408651 5.870687 5.136788 4.355131 5.239128 2.835797 6.421488 7.204074 2.441890 2.439447 1.415385 1.414246 0.000000 1.836495 9.270025 10.303220 5.367230 7.844142 7.969020 6.699908 8.257868 4.274190 2.905421 7.380273 9.611487 8.038421 10.137311 9.423309 0.000000 2.879278 8.876086 10.395999 5.409786 7.771196 7.697873 6.848290 8.092340 4.642907 3.111467 7.277704 9.488609 8.042215 10.097368 9.444871 1.415740 0.000000 2.773216 10.666925 11.316236 6.689485 9.178924 9.343587 7.963603 9.564870 5.488501 4.238794 8.620094 10.890541 9.159403 11.334865 10.537081 1.419342 2.451607 0.000000 4.178767 9.971512 11.480503 6.752184 9.049060 8.873744 8.206142 9.273769 6.051250 4.515894 8.440020 10.668863 9.162063 11.259187 10.571483 2.448514 1.414494 2.821947 0.000000 4.105617 11.585674 12.313842 7.808764 10.275978 10.325780 9.151289 10.575465 6.717208 5.350544 9.614456 11.925187 10.150279 12.373805 11.551030 2.451475 2.827222 1.410755 2.440350 0.000000 4.673019 11.279281 12.397570 7.844735 10.226815 10.124491 9.266929 10.453227 6.964309 5.472326 9.542497 11.832754 10.159625 12.347379 11.574843 2.839231 2.456866 2.453547 1.412460 1.415700 0.000000 6.834295 2.683649 7.569854 2.760428 1.113189 2.182690 2.177045 3.503338 4.161761 5.124069 4.385382 4.307192 5.681645 5.618793 6.196005 7.977891 7.818869 9.328989 9.051175 10.376062 10.260576 0.000000 7.440626 2.700917 6.339571 3.445663 1.106753 2.175993 2.171751 2.793098 4.656749 5.890823 3.839134 3.138348 4.861471 4.324883 5.055053 8.792614 8.800746 10.092774 10.101600 11.237948 11.250631 1.784032 0.000000 6.337879 2.133989 6.235719 2.704555 2.175195 1.108585 2.823900 2.156905 4.028703 4.514391 2.663686 3.419593 4.060941 4.591616 4.842401 7.163693 6.765227 8.561554 7.883880 9.462096 9.170694 2.516126 3.082417 0.000000 5.498300 4.651848 7.240921 2.173974 2.176962 3.545849 1.117655 4.104241 2.811728 4.260438 4.422891 4.912382 5.419823 5.829372 6.044636 7.048678 7.342713 8.232914 8.724988 9.480785 9.707603 2.524091 2.454220 3.852655 0.000000 5.324750 4.189193 5.559889 2.104776 2.172364 2.831997 1.106343 2.782574 2.705117 4.049787 2.775581 3.678943 3.656848 4.387505 4.371784 6.812606 7.056851 8.017961 8.423604 9.237778 9.425815 3.090010 2.517277 3.160570 1.786116 0.000000 4.435150 4.463471 8.034043 1.031390 2.700551 3.345956 2.088742 4.343052 2.086366 2.711514 4.443762 5.596598 5.730502 6.668348 6.720569 5.494081 5.400715 6.836580 6.681177 7.880675 7.822390 2.525505 3.704243 2.880290 2.529721 2.977043 0.000000 2.893909 6.495939 8.324553 2.180073 4.293211 5.157695 2.873552 5.617309 1.117482 2.186143 5.284375 6.767262 6.185930 7.500868 7.240002 4.525645 5.090435 5.596777 6.487486 6.888268 7.278077 4.475244 4.979245 4.879592 2.740917 3.201512 2.499267 0.000000 2.990546 6.008612 6.728629 2.102409 4.085960 4.540578 2.661143 4.555799 1.106496 2.173176 3.885461 5.702488 4.587819 6.212555 5.726252 4.578776 5.081492 5.688144 6.478924 6.960650 7.307758 4.652485 4.750079 4.283821 3.041072 2.397749 2.976653 1.785923 0.000000 2.485419 6.259948 7.713972 2.731674 5.015279 4.936227 4.063488 5.205510 2.177223 1.102279 4.420315 6.584286 5.295689 7.210824 6.654294 3.079622 2.979516 4.443288 4.300186 5.412492 5.363586 5.300327 5.992193 4.146692 4.740180 4.148031 3.104464 3.098366 2.481441 0.000000 2.469936 6.618629 9.134563 2.722278 5.108977 5.413729 4.165566 6.090835 2.191813 1.105303 5.644294 7.468999 6.707833 8.310017 7.974364 3.053533 2.975474 4.401776 4.288515 5.371877 5.334911 5.047457 6.115321 4.643202 4.535250 4.645587 2.535467 2.575216 3.098973 1.803359 0.000000 5.411989 4.035399 4.649638 3.008895 3.511736 2.742343 3.209886 2.173729 3.569463 3.996992 1.096975 3.432472 2.176508 3.920631 3.436453 6.327156 6.183816 7.589358 7.345588 8.555461 8.456708 4.328703 4.184380 2.438157 4.277080 2.746914 3.801690 4.610543 3.210038 3.352779 4.660556 0.000000 9.204204 2.462169 4.578083 5.471235 3.430953 2.749735 4.487428 2.169555 6.640037 7.627148 3.425929 1.094195 3.918704 2.175309 3.434049 10.362155 10.198164 11.675131 11.378757 12.711295 12.584306 4.187132 2.979718 3.744703 5.151247 4.241693 5.917641 7.288553 6.429991 7.315064 8.013212 4.329892 0.000000 8.458289 0.990941 7.330996 4.465128 2.596515 2.027633 4.049757 3.277260 5.938892 6.611433 4.472353 3.747728 5.698281 5.140556 5.967910 9.332312 8.889183 10.741700 9.959106 11.633812 11.287681 2.370447 2.908548 2.427335 4.705276 4.594464 4.302674 6.523871 6.296773 6.429861 6.528565 4.666581 3.329777 0.000000 6.697614 5.784585 2.746196 5.215085 5.472426 4.726642 5.092402 3.453459 5.371349 5.822118 2.181517 3.923004 1.098135 3.451749 2.187608 7.622898 7.686447 8.642474 8.750410 9.595209 9.651999 6.474662 5.772052 4.757399 5.979280 4.200098 6.142182 6.298386 4.573417 5.135997 6.714697 2.508132 5.016716 6.626205 0.000000 10.025605 4.835037 2.595153 6.946142 5.430890 4.744244 5.988502 3.458887 7.769350 8.736807 3.917584 2.189507 3.437042 1.094171 2.165864 11.214736 11.190343 12.398978 12.350607 13.448091 13.433955 6.393390 4.973737 5.558222 6.638628 5.303910 7.649443 8.467078 7.215399 8.299804 9.374082 5.014514 2.531740 5.779140 4.343425 0.000000 3.065700 7.857783 9.783526 4.630931 6.883545 6.734847 6.094571 7.210629 4.111264 2.598679 6.490038 8.620830 7.367703 9.308785 8.750473 2.191047 1.094023 3.451291 2.168807 3.921066 3.439252 6.899338 7.942246 5.763852 6.673964 6.369000 4.566892 4.698841 4.642042 2.312411 2.344149 5.396185 9.284850 7.850319 7.123998 10.402532 0.000000 2.864784 11.122761 11.444270 6.982598 9.461629 9.745717 8.138772 9.898130 5.650634 4.620062 8.935885 11.172550 9.393106 11.554783 10.729037 2.184119 3.445228 1.096040 3.917983 2.176433 3.445248 9.662352 10.303002 9.053957 8.299609 8.126733 7.203259 5.609784 5.740168 4.954834 4.906583 7.959640 11.972152 11.226398 8.849498 12.592724 4.361033 0.000000 5.049721 9.897762 11.720251 7.077530 9.224575 8.918919 8.544600 9.380617 6.582690 5.054980 8.613010 10.773428 9.386217 11.410469 10.777391 3.436891 2.171331 3.917912 1.095994 3.436834 2.179146 9.168944 10.306272 7.872367 9.138324 8.814267 6.928001 7.103598 7.064057 4.714087 4.714960 7.530342 11.441384 9.848999 9.025148 12.495885 2.481564 5.013952 0.000000 4.941233 12.647464 13.141622 8.803169 11.284037 11.367232 10.110986 11.577150 7.646952 6.341959 10.581343 12.908961 11.050322 13.309218 12.440562 3.440293 3.922961 2.169285 3.436774 1.095774 2.182941 11.398167 12.223563 10.523591 10.393013 10.163962 8.894330 7.746193 7.837858 6.439665 6.393024 9.538573 13.714871 12.705317 10.443848 14.373501 5.016834 2.495350 4.348008 0.000000 8.896001 6.954457 0.989339 7.254696 6.944307 6.214865 6.776408 4.714432 7.482159 8.115557 3.939996 4.421783 2.539403 3.244704 1.987022 9.904792 10.037558 10.839482 11.076952 11.802871 11.920381 8.022119 6.901940 6.550488 7.527680 5.786858 8.190099 8.292272 6.606411 7.496043 9.022687 4.666991 5.381721 7.908222 2.383252 3.566728 9.503411 10.947014 11.350926 12.587544 0.000000 5.767868 12.142674 13.279297 8.858271 11.202510 11.038448 10.295078 11.376026 8.029254 6.522819 10.462994 12.754836 11.063875 13.263655 12.478144 3.934392 3.449352 3.446129 2.181452 2.184060 1.095162 11.208826 12.242554 10.052154 10.757645 10.465064 8.800665 8.355184 8.379853 6.364844 6.336250 9.378774 13.502969 12.135067 10.534925 14.348134 4.340990 4.349799 2.515766 2.520044 12.781478 0.000000 C17H21NO2S 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 0 282.25239999999985 AuxInfo=1/0/N:21,19,20,17,18,11,12,13,14,5,7,9,10,8,15,16,6,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:42SOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s6;s4;s1s9;s8;s8;s11;s12;s3s13s14;s1;s16;s16;s17;s18;s19s20;s5;s5;s6;s7;s7;s4;s9;s9;s10;s10;s11;s12;s2;s13;s14;s17;s18;s19;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4612328 0.0889945 0.0827085 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= 14878 NPrTT= 74423 LenC2= 11809 LenP2D= 36208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.70D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 241 241 241 241 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1262.02477610532 -1262.10859006640 -0.083813961082 -1262.38726979786 -0.278679731458 -1262.39860869642 -0.011338898561 -1262.41549046725 -0.016881770826 -1262.41737673820 -0.001886270948 -1262.41742594090 -0.000049202706 -1262.41743551638 -0.000009575474 -1262.41751813348 -0.000082617107 -1262.41751806531 0.000000068175 -1262.41751837650 -0.000000311194 -1262.41751850616 -0.000000129655 -1262.41751851297 -0.000000006809 -1262.41751851321 -0.000000000240 -1262.41751851325 -0.000000000040 -1262.41751851323 0.000000000012 -1262.41751851 16 1.256921312062e+03 -6.202720289105e+03 2.061497347047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541546. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 4.39D+02 9.21D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.06D+02 1.88D+00. 126 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 3.91D-01 5.27D-02. 126 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.24D-04 7.51D-04. 77 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 3.27D-08 2.48D-05. 7 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 4.76D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.09D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 590 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.121 -22.490 194.684 -20.689 -14.326 170.605 459.156 -48.648 346.090 -40.278 -48.706 328.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3371.500S Thu May 4 18:00:49 2017 -88.08986 -18.78854 -18.75681 -13.99526 -9.96340 -9.95097 -9.94220 -9.93701 -9.93469 -9.92824 -9.91139 -9.91108 -9.91084 -9.91038 -9.90604 -9.90594 -9.90517 -9.90360 -9.90288 -9.89823 -9.89782 -7.69114 -5.71453 -5.70934 -5.70029 -0.96528 -0.92399 -0.83618 -0.78541 -0.77286 -0.73713 -0.71241 -0.68603 -0.67926 -0.67410 -0.66430 -0.62308 -0.59690 -0.56296 -0.56197 -0.54930 -0.54532 -0.52503 -0.51889 -0.48789 -0.46751 -0.45709 -0.44689 -0.43711 -0.41904 -0.41508 -0.40913 -0.40569 -0.39989 -0.39721 -0.38083 -0.37845 -0.37209 -0.37192 -0.36680 -0.35044 -0.34602 -0.33718 -0.33321 -0.32673 -0.32194 -0.31828 -0.31231 -0.30384 -0.29967 -0.29195 -0.28290 -0.28106 -0.27253 -0.25424 -0.22992 -0.22322 -0.21984 -0.19061 -0.18715 -0.18047 -0.04177 -0.03618 -0.03485 -0.02356 -0.00233 0.02155 0.03558 0.04167 0.05954 0.08087 0.08460 0.09496 0.09580 0.10441 0.11054 0.11282 0.12333 0.12796 0.13068 0.13599 0.13849 0.14569 0.14997 0.15046 0.15418 0.15695 0.16095 0.16655 0.17089 0.17940 0.19015 0.19357 0.19415 0.20379 0.20910 0.20967 0.21370 0.22047 0.22564 0.23099 0.25237 0.25803 0.26529 0.26916 0.28053 0.28509 0.29109 0.29625 0.29859 0.30559 0.31419 0.31903 0.32779 0.32953 0.33586 0.34519 0.34922 0.35285 0.35449 0.35846 0.36164 0.36790 0.37356 0.37604 0.37921 0.38718 0.39943 0.40234 0.40266 0.40393 0.41037 0.41504 0.41968 0.42473 0.42643 0.43070 0.43593 0.43984 0.45065 0.45648 0.46995 0.47239 0.48637 0.49443 0.51160 0.52327 0.52794 0.54572 0.55103 0.56028 0.58183 0.58841 0.61001 0.61191 0.61635 0.62577 0.63710 0.64368 0.65943 0.66522 0.67823 0.69590 0.70749 0.71806 0.72387 0.73934 0.74685 0.76123 0.79305 0.79810 0.81394 0.86264 0.86621 0.87970 0.88965 0.90494 0.91559 0.92267 0.92842 0.94502 0.94870 0.95559 0.96505 0.96970 0.97996 0.99818 1.01397 1.02832 1.03614 1.04481 1.05267 1.06760 1.08354 1.08726 1.10394 1.12356 1.13724 1.15065 1.16722 1.17512 1.19147 1.20173 1.21553 1.28277 1.29092 1.30525 1.33047 1.35345 1.38872 1.47232 1.48188 1.56056 1.71601 1.74471 5.13130 5.15683 5.30152 7.45854 22.27980 22.30519 22.49743 22.52187 22.54463 22.54755 22.55616 22.58306 22.61133 22.62969 22.63637 22.65188 22.66749 22.67247 22.71566 22.76983 22.78899 31.49723 41.52102 41.53070 191.71644 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 S O O N 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 H H H H 0.178618 -0.466478 -0.435861 -0.306868 -0.483107 -0.187022 -0.385409 0.465967 -0.328026 -0.677683 -0.408142 -0.361814 -0.391915 -0.344032 0.279952 -0.150181 -0.170084 -0.250973 -0.249296 -0.212766 -0.240630 0.183609 0.236846 0.222603 0.201172 0.241566 0.242537 0.207207 0.227254 0.273905 0.248560 0.252398 0.268670 0.332151 0.218266 0.247458 0.245105 0.241003 0.225814 0.228290 0.351368 0.229968 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 S O O N C C C C C C C C C C C C C C C C C 0.178618 -0.134328 -0.084492 -0.064330 -0.062652 0.035581 0.057330 0.465967 0.106435 -0.155219 -0.155744 -0.093144 -0.173650 -0.096573 0.279952 -0.150181 0.075021 -0.009970 -0.023482 0.015524 -0.010662 0.00000 -9.92441744e-01 -7.47953567e-01 -1.23873529e-01 2.82121360e+02 -2.24902243e+01 1.94684476e+02 -2.06888561e+01 -1.43255071e+01 1.70605046e+02 -7.4927 -0.0013 -0.0009 -0.0005 1.5444 4.0611 11.1461 17.0448 20.4961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5629 16.9479 20.4219 26.7109 41.0455 57.7240 88.0812 92.7614 116.4163 148.1257 166.5430 179.5910 187.1151 197.3342 219.8240 262.6582 286.5606 299.5858 319.2780 357.8883 373.8517 395.9873 402.2593 410.9802 412.4563 426.3205 436.0166 469.0896 526.5738 550.0806 566.3674 611.5936 633.5739 675.6058 687.5109 692.7646 706.0559 725.6427 729.0002 741.8571 802.3403 806.2968 809.3682 836.6803 841.0304 864.5914 896.4106 906.0276 940.3820 966.2518 973.0889 978.8895 983.5246 986.8484 993.2549 1005.8645 1019.7183 1033.6918 1051.8451 1058.3173 1074.4419 1082.5424 1089.8696 1104.4625 1133.6369 1141.5838 1146.8867 1156.7079 1172.5715 1178.2993 1192.3404 1217.9813 1226.3102 1237.8849 1246.7875 1254.1610 1284.1125 1287.6875 1311.6428 1312.7697 1333.0176 1343.1576 1375.7672 1385.1737 1391.0512 1404.7966 1428.6296 1428.9079 1441.7950 1453.2566 1462.4671 1466.4420 1483.3758 1495.9303 1506.7364 1583.7950 1594.9328 1598.9450 1627.2566 2878.2956 2888.3201 2943.7917 2985.4206 3006.1267 3023.7873 3027.2724 3043.7370 3092.6799 3108.8104 3125.1535 3131.4943 3134.5674 3145.2937 3153.0908 3158.3665 3169.1365 3173.8342 3410.2293 3556.5006 3580.8371 6.3035 6.1994 4.3718 4.9537 4.1470 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