Gaussian 09 GINC-KIMIK2033 CBGUSER 000178601 EM64L-G09RevD.01 13-Sep-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 251.17996099999982 0 1 AuxInfo=1/0/N:17,16,14,15,10,11,12,13,6,7,8,9,4,5,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:16.4,17.1/rA:42S1P4ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s3;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31689.inp" -scrdir="/scratch/" chk=000178601.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 000178601 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 31 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 2 3 4 5 16 6 7 8 9 10 18 19 11 20 21 12 22 23 13 24 25 14 26 27 14 28 29 15 30 31 15 32 33 34 35 36 37 17 38 39 40 41 42 1.9615 1.636 1.6619 1.6618 1.4183 1.4691 1.4691 1.4692 1.4691 1.5273 1.0953 1.0947 1.5274 1.0903 1.0938 1.5272 1.0951 1.0969 1.5272 1.0968 1.0956 1.5227 1.0974 1.0959 1.5227 1.0961 1.0975 1.5227 1.0975 1.0958 1.5228 1.0959 1.0975 1.0969 1.0954 1.0969 1.0955 1.5138 1.0868 1.0931 1.0937 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 1 1 1 3 3 4 2 2 2 6 2 2 8 4 4 4 10 10 18 4 4 4 11 11 20 5 5 5 12 12 22 5 5 5 13 13 24 6 6 6 14 14 26 7 7 7 14 14 28 8 8 8 15 15 30 9 9 9 15 15 32 10 10 10 11 11 34 12 12 12 13 13 36 3 3 3 17 17 38 16 16 16 40 40 41 2 2 2 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 16 6 7 7 8 9 9 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 15 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 112.742 116.5149 114.8951 104.9057 102.6048 103.6765 120.3917 116.2587 116.2436 110.9124 116.2528 116.2549 110.911 112.3834 110.3126 111.2419 107.2951 109.009 106.3434 112.3429 113.0283 110.3754 108.3894 105.8469 106.443 112.3786 110.5307 110.1256 107.4482 109.5369 106.6244 112.3511 110.297 109.9377 109.5645 107.6872 106.8189 111.3516 109.4701 109.7992 109.4695 109.7241 106.9221 111.3214 109.8582 109.5231 109.7435 109.4113 106.8783 111.3493 109.4845 109.7795 109.481 109.6975 106.9461 111.3187 109.7792 109.51 109.712 109.4674 106.952 110.154 109.5865 110.1402 109.5821 110.1478 107.1786 110.1568 109.6021 110.1399 109.5963 110.1396 107.154 109.0103 111.0192 110.2576 106.2694 110.4316 109.7797 111.0097 110.5421 110.6627 108.789 108.8509 106.8695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 2 2 7 7 7 2 2 2 6 6 6 2 2 2 9 9 9 2 2 2 8 8 8 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 3 3 3 38 38 38 39 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 6 7 6 7 6 7 8 9 8 9 8 9 17 38 39 10 18 19 10 18 19 11 20 21 11 20 21 12 22 23 12 22 23 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 15 32 33 15 32 33 15 32 33 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 13 36 37 13 36 37 13 36 37 12 36 37 12 36 37 12 36 37 40 41 42 40 41 42 40 41 42 -67.7659 60.0044 168.078 172.7275 39.3366 47.2862 -86.1047 -60.0025 166.6066 68.273 -65.1217 -169.0105 57.5948 -60.0032 166.6021 179.9971 -63.2707 58.6162 167.6213 47.933 -69.8298 -56.6248 -176.3131 65.9241 -167.55 69.4038 -49.6722 56.6888 -66.3574 174.5666 167.6145 47.5848 -69.9703 -56.622 -176.6517 65.7931 -167.5478 69.8969 -47.6408 56.6898 -65.8655 176.5967 55.2978 -65.8853 177.0242 176.7267 55.5435 -61.547 -68.5028 170.314 53.2236 -55.4323 -177.2034 65.6938 70.1827 -51.5884 -168.6912 -175.9608 62.2681 -54.8347 55.2978 -65.9079 176.9757 177.0991 55.8934 -61.223 -67.4495 171.3447 54.2283 -55.4319 -177.1076 65.7541 67.5361 -54.1395 -171.2779 -176.6377 61.6867 -55.4517 -52.6191 68.0138 -174.3147 68.5644 -170.8027 -53.1311 -174.3891 -53.7562 63.9154 52.6859 -67.9497 174.3769 174.5236 53.888 -63.7854 -68.5056 170.8589 53.1855 -52.6226 68.0396 -174.3097 68.5852 -170.7526 -53.1018 -174.3481 -53.6859 63.9648 52.6855 -67.9803 174.3727 174.4001 53.7344 -63.9127 -68.5255 170.8088 53.1617 179.5692 -59.6094 58.5886 59.8504 -179.3283 -61.1303 -59.1558 61.6655 179.8635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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= 12880 NPrTT= 61855 LenC2= 11808 LenP2D= 36412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.06D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00471 0.00571 0.00652 0.00662 0.00686 0.00694 0.01052 0.01106 0.01436 0.01781 0.02211 0.02376 0.02385 0.02571 0.02746 0.03023 0.04104 0.04115 0.04421 0.04468 0.04552 0.04617 0.04989 0.05002 0.05070 0.05083 0.05597 0.05642 0.05657 0.05699 0.05735 0.05818 0.05984 0.05991 0.06194 0.06209 0.06792 0.06889 0.08014 0.08053 0.08063 0.08072 0.08083 0.08101 0.08242 0.08411 0.08817 0.08949 0.09013 0.09072 0.09168 0.09280 0.09507 0.11373 0.11443 0.12020 0.12029 0.12131 0.12319 0.12606 0.13541 0.15411 0.15810 0.16008 0.16027 0.16087 0.16210 0.16324 0.17745 0.18666 0.19396 0.21547 0.21651 0.21932 0.22238 0.23952 0.27933 0.28320 0.28337 0.29215 0.29235 0.29300 0.29653 0.29761 0.30467 0.31566 0.33776 0.33959 0.33964 0.33978 0.33998 0.34015 0.34031 0.34035 0.34103 0.34124 0.34141 0.34152 0.34160 0.34192 0.34195 0.34200 0.34215 0.34239 0.34249 0.34314 0.34372 0.34398 0.34430 0.34654 0.34756 0.34890 0.35042 0.35263 0.35996 0.36707 0.40586 0.42064 0.44346 RFO step: Lambda=-8.10642208D-08. 1 2 0.00059113 0.00000054 0.00000096 0.00000095 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 3.95515 3.33473 3.27934 3.32583 2.80479 2.80467 2.79491 2.81865 2.81779 2.91966 2.08462 2.10374 2.91977 2.10498 2.08726 2.91592 2.08655 2.10602 2.91677 2.10699 2.07966 2.92319 2.09348 2.09295 2.92357 2.09229 2.09307 2.92265 2.09314 2.09249 2.92204 2.09234 2.09226 2.09820 2.09088 2.09713 2.09074 2.88732 2.09490 2.09272 2.09004 2.08552 2.08560 1.99529 1.97266 2.10944 1.89237 1.67421 1.78596 2.05337 2.09843 2.13401 2.00998 2.00488 2.06428 1.97008 1.92042 1.89436 1.91288 1.93825 1.91087 1.88660 1.91863 1.91860 1.89252 1.90787 1.94253 1.88334 1.91290 1.89451 1.92516 1.93211 1.91721 1.88169 1.90599 1.92614 1.89089 1.91306 1.93591 1.89181 1.93683 1.89992 1.90479 1.91500 1.93015 1.87588 1.93585 1.90356 1.89856 1.93080 1.91714 1.87667 1.93603 1.89997 1.90150 1.91506 1.93153 1.87854 1.94029 1.90099 1.89680 1.93054 1.91497 1.87888 1.93187 1.90495 1.92726 1.90534 1.92875 1.86419 1.92650 1.90595 1.92742 1.90732 1.92895 1.86653 1.86124 1.90526 1.90480 1.94244 1.95555 1.89371 1.91838 1.93016 1.93520 1.89257 1.89338 1.89314 -0.60708 1.61096 -2.83755 3.07146 0.24742 0.84048 -1.98356 -0.91556 2.54359 1.05572 -1.34205 -3.08101 0.80440 -1.15484 2.73057 2.92718 -1.25568 0.81144 2.44464 0.32046 -1.73639 -0.99295 -3.11714 1.10920 -2.44716 1.73510 -0.32000 0.99709 -1.10383 3.12426 2.79490 0.68276 -1.37527 -1.05064 3.12041 1.06238 -2.82162 1.35750 -0.71120 1.04982 -1.05425 -3.12295 0.94306 -1.16618 3.07442 3.04090 0.93166 -1.11093 -1.16030 3.01364 0.97106 -0.95293 -3.08363 1.15746 1.15447 -0.97623 -3.01832 -3.05004 1.10244 -0.93965 0.97851 -1.13033 3.10888 3.06776 0.95892 -1.08506 -1.13930 3.03504 0.99106 -0.98370 -3.11523 1.12564 1.12836 -1.00317 -3.04550 -3.06643 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0.00006 -0.00003 0.00002 0.00011 0.00011 0.00018 0.00040 0.00041 0.00048 0.00002 -0.00002 0.00007 -0.00035 -0.00039 -0.00030 0.00010 0.00008 0.00015 0.00000 -0.00002 0.00005 0.00006 0.00004 0.00011 -0.00002 -0.00005 0.00002 -0.00003 -0.00006 0.00002 0.00008 0.00004 0.00012 -0.00015 -0.00016 -0.00011 -0.00018 -0.00019 -0.00014 -0.00017 -0.00018 -0.00013 0.00008 0.00007 0.00010 0.00009 0.00008 0.00011 0.00005 0.00004 0.00008 0.00002 0.00010 0.00012 0.00005 0.00013 0.00015 0.00004 0.00012 0.00014 -0.00005 -0.00012 -0.00015 -0.00009 -0.00016 -0.00019 -0.00013 -0.00020 -0.00022 -0.00007 -0.00006 -0.00004 -0.00001 0.00000 0.00002 -0.00004 -0.00004 -0.00001 0.00008 0.00007 0.00002 0.00005 0.00003 -0.00001 0.00003 0.00001 -0.00003 -0.00057 -0.00052 -0.00052 -0.00051 -0.00047 -0.00046 -0.00061 -0.00057 -0.00056 3.95471 3.33543 3.27922 3.32554 2.80498 2.80484 2.79500 2.81866 2.81776 2.91958 2.08463 2.10374 2.91973 2.10500 2.08727 2.91590 2.08656 2.10604 2.91673 2.10702 2.07967 2.92318 2.09350 2.09296 2.92358 2.09230 2.09308 2.92263 2.09316 2.09250 2.92206 2.09234 2.09228 2.09819 2.09089 2.09714 2.09074 2.88732 2.09491 2.09273 2.09006 2.08553 2.08561 1.99537 1.97285 2.10916 1.89224 1.67428 1.78599 2.05320 2.09831 2.13395 2.00991 2.00500 2.06428 1.97020 1.92037 1.89428 1.91288 1.93829 1.91099 1.88657 1.91857 1.91856 1.89246 1.90799 1.94256 1.88335 1.91298 1.89446 1.92511 1.93209 1.91725 1.88169 1.90610 1.92609 1.89085 1.91307 1.93592 1.89178 1.93688 1.89992 1.90472 1.91499 1.93021 1.87584 1.93595 1.90346 1.89859 1.93083 1.91711 1.87664 1.93611 1.90001 1.90142 1.91502 1.93157 1.87852 1.94032 1.90094 1.89684 1.93057 1.91495 1.87887 1.93182 1.90500 1.92723 1.90540 1.92872 1.86420 1.92643 1.90599 1.92740 1.90734 1.92898 1.86654 1.86120 1.90520 1.90477 1.94252 1.95556 1.89374 1.91841 1.93019 1.93515 1.89257 1.89335 1.89316 -0.60624 1.61201 -2.83646 3.07109 0.24803 0.83995 -1.98311 -0.91613 2.54399 1.05670 -1.34145 -3.08002 0.80502 -1.15396 2.73108 2.92564 -1.25717 0.80992 2.44543 0.32128 -1.73549 -0.99308 -3.11723 1.10919 -2.44805 1.73413 -0.32092 0.99715 -1.10386 3.12428 2.79500 0.68287 -1.37509 -1.05023 3.12082 1.06286 -2.82160 1.35748 -0.71114 1.04947 -1.05464 -3.12325 0.94317 -1.16609 3.07457 3.04090 0.93164 -1.11088 -1.16024 3.01368 0.97117 -0.95295 -3.08369 1.15749 1.15444 -0.97629 -3.01830 -3.04997 1.10249 -0.93952 0.97837 -1.13050 3.10877 3.06759 0.95873 -1.08520 -1.13947 3.03485 0.99093 -0.98361 -3.11516 1.12574 1.12845 -1.00310 -3.04538 -3.06638 1.08527 -0.95702 -0.94946 1.14804 -3.09089 1.15089 -3.03480 -0.99054 -3.06595 -0.96845 1.07580 0.95393 -1.14333 3.09450 3.06862 0.97136 -1.07400 -1.14554 3.04039 0.99503 -0.94159 1.15559 -3.07980 1.15837 -3.02763 -0.97983 -3.05432 -0.95714 1.09066 0.94711 -1.14927 3.08439 3.06136 0.96499 -1.08454 -1.15156 3.03525 0.98572 3.12564 -1.06839 1.03237 1.04943 3.13858 -1.04384 -1.07451 1.01465 3.11541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000012 0.002150 0.000591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.280724e-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 2 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 2 3 4 5 16 6 7 8 9 10 18 19 11 20 21 12 22 23 13 24 25 14 26 27 14 28 29 15 30 31 15 32 33 34 35 36 37 17 38 39 40 41 42 2.093 1.7647 1.7354 1.76 1.4842 1.4842 1.479 1.4916 1.4911 1.545 1.1031 1.1133 1.5451 1.1139 1.1045 1.543 1.1042 1.1145 1.5435 1.115 1.1005 1.5469 1.1078 1.1075 1.5471 1.1072 1.1076 1.5466 1.1076 1.1073 1.5463 1.1072 1.1072 1.1103 1.1064 1.1098 1.1064 1.5279 1.1086 1.1074 1.106 1.1036 1.1037 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 1 1 1 3 3 4 2 2 2 6 2 2 8 4 4 4 10 10 18 4 4 4 11 11 20 5 5 5 12 12 22 5 5 5 13 13 24 6 6 6 14 14 26 7 7 7 14 14 28 8 8 8 15 15 30 9 9 9 15 15 32 10 10 10 11 11 34 12 12 12 13 13 36 3 3 3 17 17 38 16 16 16 40 40 41 2 2 2 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 16 6 7 7 8 9 9 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 15 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 114.3215 113.0251 120.8619 108.4249 95.9249 102.3282 117.6494 120.2312 122.27 115.1636 114.8709 118.2746 112.877 110.0317 108.5388 109.6 111.0538 109.485 108.0943 109.9292 109.9277 108.4333 109.3128 111.2986 107.9074 109.6012 108.5475 110.3035 110.7017 109.8479 107.813 109.2053 110.3598 108.34 109.6105 110.9198 108.393 110.9724 108.8571 109.1366 109.7214 110.5897 107.4797 110.9163 109.066 108.7795 110.6265 109.8438 107.5252 110.9264 108.8605 108.948 109.7247 110.6688 107.6327 111.1706 108.9188 108.6787 110.6117 109.7194 107.6521 110.688 109.1458 110.4238 109.1677 110.5094 106.8101 110.3804 109.2032 110.4331 109.2812 110.5209 106.9443 106.6411 109.1635 109.1369 111.2939 112.0447 108.5016 109.9149 110.5899 110.8789 108.4363 108.4827 108.4692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 2 2 7 7 7 2 2 2 6 6 6 2 2 2 9 9 9 2 2 2 8 8 8 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 3 3 3 38 38 38 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 16 16 16 6 7 6 7 6 7 8 9 8 9 8 9 17 38 39 10 18 19 10 18 19 11 20 21 11 20 21 12 22 23 12 22 23 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 15 32 33 15 32 33 15 32 33 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 13 36 37 13 36 37 13 36 37 12 36 37 12 36 37 12 36 37 40 41 42 40 41 42 40 41 -34.7831 92.3012 -162.5796 175.9819 14.1764 48.1557 -113.6498 -52.4574 145.737 60.4883 -76.8938 -176.529 46.0889 -66.1676 156.4503 167.7148 -71.9449 46.492 140.0676 18.3608 -99.488 -56.892 -178.5988 63.5524 -140.2121 99.4137 -18.3345 57.1293 -63.2449 179.0069 160.1359 39.1192 -78.7971 -60.1971 178.7863 60.8699 -161.6668 77.7789 -40.749 60.1504 -60.404 -178.9318 54.0335 -66.8171 176.1512 174.2306 53.38 -63.6517 -66.4803 172.6691 55.6374 -54.599 -176.6792 66.3178 66.1464 -55.9338 -172.9368 -174.7545 63.1653 -53.8377 56.0647 -64.7634 178.1256 175.77 54.9419 -62.1691 -65.2772 173.8948 56.7837 -56.3616 -178.4894 64.4942 64.6502 -57.4776 -174.494 -175.6936 62.1787 -54.8377 -54.4008 65.7726 -177.1015 65.9382 -173.8884 -56.7625 -175.6682 -55.4949 61.6311 54.659 -65.5012 177.3099 175.8244 55.6642 -61.5247 -65.6271 174.2126 57.0238 -53.9455 66.2138 -176.4573 66.3705 -173.4702 -56.1414 -174.9972 -54.8378 62.491 54.2605 -65.8519 176.7209 175.4007 55.2883 -62.1389 -65.9813 173.9063 56.4791 179.1183 -61.1843 59.1798 60.1571 179.8545 -59.7814 -61.5296 58.1678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.17996099999982 AuxInfo=1/0/N:17,16,14,15,10,11,12,13,6,7,8,9,4,5,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:16.4,17.1/rA:42S1P4ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s3;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.961501 0.000000 3.000852 1.636007 0.000000 3.085418 1.661869 2.614776 0.000000 3.058363 1.661838 2.573875 2.613330 0.000000 4.423140 2.660876 2.979392 1.469073 3.087318 0.000000 3.376023 2.660722 3.379115 1.469149 3.974592 2.420193 0.000000 3.606884 2.660875 3.941795 3.087277 1.469206 3.628784 4.380494 0.000000 3.573862 2.660779 3.025287 3.974580 1.469053 4.380476 5.254628 2.420203 0.000000 5.569121 4.011038 4.476185 2.489888 4.360106 1.527275 2.894189 4.508829 5.731040 0.000000 4.752202 4.010514 4.760316 2.489450 5.046598 2.894106 1.527380 5.150655 6.444147 2.497057 0.000000 5.059908 4.010935 5.014956 4.359914 2.489880 4.508681 5.730956 1.527219 2.894078 5.230835 6.345063 0.000000 5.035836 4.010382 4.307451 5.046412 2.489297 5.150521 6.443997 2.894104 1.527151 6.345058 7.464773 2.497093 0.000000 5.772006 4.568673 5.020398 2.939139 5.344995 2.518891 2.518518 5.521710 6.741036 1.522745 1.522737 6.465574 7.564066 0.000000 5.441849 4.568513 5.297237 5.344764 2.938997 5.521518 6.740880 2.518781 2.518309 6.465523 7.564032 1.522710 1.522762 7.712583 0.000000 3.574584 2.652498 1.418274 3.137722 3.922630 3.447814 3.310648 5.199088 4.424774 4.754994 4.654041 6.350798 5.712603 4.922957 6.710339 0.000000 4.897296 3.947425 2.387884 4.487812 4.905284 4.457690 4.729636 6.300660 5.102051 5.734312 5.955760 7.260352 6.212736 5.980153 7.421137 1.513849 0.000000 4.710510 2.811554 3.116182 2.115422 2.613119 1.095299 3.374385 3.124037 3.804602 2.127648 3.877524 3.708840 4.313867 3.444076 4.665193 3.923725 4.768178 0.000000 4.751021 2.996426 2.708381 2.126485 3.629449 1.094725 2.737624 4.466850 4.717228 2.149454 3.334696 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4.683158 5.510695 5.981706 5.517635 3.730048 2.566496 0.000000 3.780506 2.803314 2.540545 4.202906 2.110964 4.491890 5.388516 3.371846 1.095613 5.954607 6.677847 3.878568 2.132895 6.904931 3.447296 3.856313 4.276427 3.991868 4.569321 5.539977 5.613233 4.207821 3.724793 1.760351 0.000000 5.706388 4.260368 5.036472 2.789600 4.344565 2.157327 3.332501 4.130033 5.757065 1.097372 2.802894 4.727819 6.239989 2.153344 6.100958 5.517897 6.589484 2.421210 3.051831 4.043151 4.115158 3.194605 4.920072 6.424543 6.172127 0.000000 6.503507 4.809980 5.017965 3.427413 4.997892 2.160413 3.875810 5.215518 6.264026 1.095881 3.447590 5.711236 6.709609 2.155477 6.886080 5.255447 5.999508 2.464946 2.437584 4.151474 4.897566 4.496799 6.136267 7.101127 6.406541 1.762175 0.000000 5.278031 4.810470 5.449460 3.427916 6.004628 3.877102 2.161431 6.150569 7.357404 3.448058 1.096117 7.397556 8.457630 2.155894 8.592760 5.100390 6.360755 4.908400 4.134459 2.417011 2.448138 5.337663 6.454158 7.678363 7.531290 3.808275 4.279550 0.000000 4.854519 4.259174 5.306513 2.788325 5.074855 3.330677 2.158175 4.864219 6.511058 2.801599 1.097478 6.008111 7.444261 2.152673 7.324336 5.424949 6.795402 4.130602 4.029952 3.041088 2.394129 3.917170 5.166089 6.823939 6.915905 2.662432 3.807202 1.761950 0.000000 5.636775 4.260615 5.058665 4.344559 2.790013 4.130050 5.757159 2.157571 3.332837 4.727824 6.240035 1.097520 2.803343 6.101020 2.153570 6.340647 7.146674 3.190348 4.913043 6.458943 6.170589 2.426000 3.059793 4.026205 4.134364 4.248604 5.027059 7.327802 5.977299 0.000000 5.645304 4.809668 5.973273 4.997753 3.427198 5.215631 6.263985 2.160059 3.875299 5.711667 6.709797 1.095809 3.447312 6.886484 2.155054 7.270702 8.263732 4.491263 6.133214 7.125635 6.401035 2.464623 2.452629 4.122970 4.907811 5.027574 6.221451 7.742757 6.203886 1.762509 0.000000 5.609008 4.809322 4.937835 6.003732 3.426860 6.150262 7.356391 3.876021 2.160066 7.397446 8.456911 3.447543 1.095906 8.592468 2.155358 6.298868 6.641370 5.337374 6.454179 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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 0.74106 1.22734 0.97744 1.00991 1.05804 0.92249 1.80461 1.80295 1.78932 0.21082 0.21096 0.21268 0.76603 0.74692 0.58414 0.88890 0.84426 0.40585 0.74220 1.22735 0.95386 1.02541 0.99399 0.42420 1.83212 1.82946 1.83341 0.16525 0.16573 0.16210 0.58400 0.55635 0.64274 0.38480 0.39070 0.33534 1.13217 0.85958 0.91590 0.95314 1.10593 1.16002 1.22788 0.34098 0.34207 0.42806 1.15923 0.83097 0.80211 0.86082 0.97322 1.14461 0.97063 0.17825 0.38705 0.13205 1.15920 0.83102 0.80257 0.84976 0.95272 0.94140 1.19842 0.16663 0.15310 0.41222 1.17425 0.81415 0.73036 0.61434 0.95853 0.91755 0.78257 0.16482 0.11805 0.04614 1.17424 0.81418 0.72929 0.61319 0.79945 0.92281 0.93952 0.03616 0.12848 0.19078 1.17427 0.81420 0.73022 0.60910 0.93226 0.80410 0.91779 0.12213 0.06870 0.15997 1.17426 0.81421 0.73020 0.61241 0.82053 0.88890 0.94695 0.03244 0.12923 0.16940 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0.27996 0.51225 0.25360 0.51262 0.26223 1.3643 1.5827 -3.4976 4.0742 -107.0547 -117.2798 -130.3387 -3.3547 -0.1341 4.6131 11.1697 0.9446 -12.1143 -3.3547 -0.1341 4.6131 -5.1977 37.5726 -95.2034 9.1934 10.1831 -19.3501 3.3058 29.1701 -30.0228 -0.1894 -3768.7075 -2024.2884 -1204.5970 11.8255 29.6649 -18.2768 85.6512 15.1700 90.4050 -947.8945 -826.2064 -557.6973 29.5364 -1.2452 1.4637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.17996099999982 AuxInfo=1/0/N:17,16,14,15,10,11,12,13,6,7,8,9,4,5,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:16.4,17.1/rA:42S1P4ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s3;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.092973 0.000000 3.246053 1.764662 0.000000 3.198939 1.735351 2.839231 0.000000 3.355154 1.759952 2.617754 2.722693 0.000000 4.602272 2.794229 3.290392 1.484165 3.175524 0.000000 3.432663 2.817720 3.943339 1.479002 4.060625 2.501381 0.000000 3.826440 2.744135 4.031847 3.233694 1.491563 3.729139 4.320347 0.000000 4.051345 2.794113 2.936394 4.089975 1.491108 4.431500 5.434423 2.485439 0.000000 5.591716 4.003526 4.792879 2.482085 4.111347 1.545015 2.959364 4.141046 5.460113 0.000000 4.655198 4.016975 5.268936 2.476399 4.835094 2.957817 1.545078 4.683697 6.311044 2.545038 0.000000 5.344233 4.072794 5.036889 4.382578 2.479906 4.422674 5.551358 1.543039 2.952561 4.574407 5.684904 0.000000 5.509329 4.103568 4.187326 5.056962 2.473850 5.036340 6.471389 2.944283 1.543487 5.814629 7.110099 2.539413 0.000000 5.769624 4.624087 5.575325 2.908884 5.146903 2.547693 2.547052 5.072329 6.588276 1.546883 1.547084 5.738094 7.136552 0.000000 5.881190 4.668678 5.247056 5.389861 2.921152 5.422805 6.683700 2.545128 2.548960 5.837780 7.038480 1.546599 1.546279 7.097326 0.000000 3.498466 2.783501 1.484233 3.691132 4.016050 4.267377 4.377811 5.362082 4.243197 5.780660 5.863677 6.476515 5.561147 6.295826 6.666659 0.000000 4.876781 4.070585 2.415843 5.004717 4.922951 5.289436 5.808323 6.378773 4.763202 6.833263 7.249266 7.286536 5.887320 7.502033 7.212508 1.527903 0.000000 4.809813 2.775245 2.998290 2.112048 2.624094 1.103132 3.428608 3.352234 3.677709 2.197392 3.941961 3.805869 4.095432 3.511405 4.606307 4.217595 5.030787 0.000000 5.087074 3.365489 3.408122 2.133206 4.022808 1.113250 2.797123 4.769244 5.134303 2.184911 3.388607 5.468243 5.791136 2.842325 6.358513 4.079997 4.980423 1.794172 0.000000 4.004929 3.392572 4.080098 2.133371 4.792950 2.798812 1.113910 5.271650 6.070139 3.385952 2.183225 6.464085 7.140639 2.836355 7.520267 4.209435 5.563380 3.785672 2.633983 0.000000 2.700957 2.814398 4.113642 2.107256 4.205763 3.430100 1.104531 4.391891 5.495498 3.948215 2.201594 5.787682 6.679203 3.514583 6.853856 4.399102 5.911821 4.214488 3.782421 1.793710 0.000000 3.803504 2.779129 4.290395 2.694533 2.119352 3.247282 3.556242 1.104153 3.424483 3.387708 3.683735 2.191959 3.938676 4.127216 3.508362 5.530645 6.702245 3.175621 4.329976 4.580435 3.696468 0.000000 3.596743 3.138452 4.507113 3.916977 2.149506 4.673170 4.816027 1.114457 2.761041 5.107669 5.234839 2.188769 3.360935 5.864525 2.835280 5.702740 6.747648 4.375724 5.679549 5.807599 4.633222 1.792773 0.000000 3.848542 3.188719 3.532133 4.674637 2.150212 5.271051 5.870602 2.758324 1.114973 6.259400 6.776051 3.361370 2.186481 7.257702 2.831374 4.635920 5.197690 4.639597 6.002690 6.568387 5.725923 3.749361 2.564251 0.000000 4.179643 2.859204 2.327366 4.229698 2.113577 4.499997 5.575713 3.419559 1.100510 5.740801 6.628949 3.942590 2.192372 6.858014 3.509462 3.508592 3.783713 3.733329 4.985579 6.028525 5.673354 4.222633 3.747084 1.796838 0.000000 5.559611 4.044182 5.073767 2.776249 3.785372 2.172730 3.381386 3.458125 5.137655 1.107823 2.835295 3.728796 5.348436 2.185558 5.111709 6.221818 7.301045 2.481615 3.091270 4.075365 4.184237 2.662105 4.415053 5.865041 5.619592 0.000000 6.593281 4.866814 5.387400 3.433638 4.817588 2.176151 3.955202 4.915891 6.032968 1.107540 3.511012 5.079473 6.183416 2.196473 6.250381 6.375497 7.257361 2.551212 2.480407 4.196706 4.991319 4.276283 5.952825 6.933671 6.246881 1.786336 0.000000 5.198873 4.886242 6.102975 3.427224 5.856968 3.955232 2.175032 5.688831 7.318600 3.511034 1.107192 6.731390 8.180745 2.196857 8.096271 6.505681 7.920568 4.986908 4.202596 2.478718 2.551167 4.675877 6.138183 7.721034 7.606372 3.854711 4.361830 0.000000 4.556697 4.052228 5.542420 2.765754 4.592245 3.374609 2.171612 4.117764 6.071487 2.834421 1.107603 5.084175 6.793345 2.187147 6.506566 6.297502 7.706039 4.170231 4.072790 3.089628 2.487609 3.043259 4.564188 6.434966 6.561989 2.675563 3.855391 1.786398 0.000000 5.819646 4.243950 5.040915 4.219168 2.753952 3.896125 5.432606 2.170909 3.376136 3.905582 5.457733 1.107641 2.832473 5.220644 2.185216 6.508098 7.264231 3.211919 4.900654 6.255127 5.874517 2.484423 3.094930 4.055640 4.183115 3.095815 4.225118 6.538085 4.983780 0.000000 5.911364 4.884970 6.028363 5.056139 3.433229 5.156091 6.045466 2.171791 3.946277 5.036521 5.952542 1.107297 3.506644 6.053138 2.197046 7.434992 8.322280 4.677789 6.244711 7.036130 6.223193 2.532005 2.489122 4.166344 4.983008 4.046181 5.553296 6.933234 5.189322 1.787740 0.000000 6.171404 4.932628 4.787358 6.042996 3.428550 6.046011 7.454742 3.940690 2.171746 6.890532 8.170936 3.506436 1.107217 8.219130 2.195978 6.033898 6.136418 5.079988 6.726137 8.083667 7.606580 4.981261 4.170605 2.490105 2.533324 6.450044 7.222348 9.230810 7.861737 3.853428 4.359206 0.000000 5.973511 4.268306 4.135725 4.943644 2.741585 4.608180 6.409275 3.361718 2.168592 5.363325 6.993371 2.828799 1.107178 6.792693 2.184521 5.539289 5.770379 3.561091 5.270742 6.980566 6.791675 4.172068 4.049050 3.091859 2.482690 5.001770 5.558208 8.087689 6.792675 2.672336 3.852365 1.787524 0.000000 6.202531 5.048879 5.727131 3.324971 5.773293 2.830367 2.827564 5.922964 7.157411 2.179968 2.180429 6.623750 7.765866 1.110318 7.897760 6.248751 7.377351 3.852934 2.672558 2.663179 3.851511 5.048893 6.733871 7.877936 7.272439 3.095737 2.497095 2.499084 3.097206 6.054004 7.035162 8.815398 7.339975 0.000000 6.655661 5.583959 6.618093 3.913725 5.933472 3.510621 3.510966 5.637819 7.380225 2.193536 2.194805 6.133396 7.793316 1.106447 7.574808 7.389409 8.591699 4.359821 3.852621 3.846895 4.365113 4.635037 6.408221 8.031593 7.744961 2.509728 2.553901 2.555054 2.514658 5.579177 6.277569 8.893319 7.442926 1.779776 0.000000 5.827557 4.988650 5.680681 5.904877 3.358167 6.172221 7.105183 2.832357 2.834952 6.616740 7.503473 2.180045 2.180777 7.756370 1.109754 7.011498 7.592303 5.442831 7.129493 7.995852 7.108889 3.847889 2.669402 2.663717 3.848563 5.853812 7.140330 8.510325 6.882998 3.095147 2.494474 2.497286 3.095468 8.597216 8.232986 0.000000 6.975025 5.674659 6.149457 6.255899 3.915382 6.094097 7.563099 3.507846 3.511537 6.362998 7.799008 2.193346 2.194183 7.696382 1.106370 7.588428 8.030537 5.218793 7.007733 8.383311 7.815636 4.355478 3.851193 3.847131 4.357132 5.598881 6.620676 8.869596 7.258315 2.505639 2.560370 2.558215 2.508504 8.500106 8.079915 1.780808 0.000000 3.822311 3.104587 2.124178 3.488821 4.538678 3.995301 3.900464 5.786405 5.039491 5.446027 5.376320 6.933943 6.306606 5.762674 7.321954 1.108575 2.189437 4.192471 3.585723 3.481830 4.033513 5.751753 6.215915 5.510541 4.395903 6.049807 6.014376 5.907824 5.978912 6.853110 7.852637 6.888295 6.175746 5.556636 6.868778 7.740659 8.226512 0.000000 2.893230 2.897367 2.122971 4.042215 4.242687 4.918977 4.549078 5.462434 4.421802 6.363034 6.075590 6.714112 5.877054 6.751053 6.885843 1.107422 2.197956 4.938290 4.866005 4.479561 4.294373 5.649973 5.590316 4.549951 3.799261 6.705698 7.083126 6.637907 6.413497 6.913251 7.600072 6.303006 6.051546 6.783236 7.825288 7.062749 7.882409 1.798463 0.000000 5.428185 4.922753 3.389419 5.783985 5.939252 6.132624 6.390903 7.365920 5.804003 7.660960 7.873315 8.342916 6.967408 8.186934 8.285672 2.170009 1.106000 5.990816 5.711651 6.009919 6.423681 7.637963 7.678998 6.149517 4.834390 8.199138 8.089841 8.433890 8.402753 8.335715 9.361024 7.178119 6.872901 7.962744 9.290013 8.621625 9.120026 2.530308 2.549704 0.000000 4.995493 4.272860 2.674684 5.482529 4.832790 5.814381 6.419774 6.286157 4.349608 7.348689 7.843859 7.108549 5.427007 8.138027 6.816086 2.176797 1.103610 5.396682 5.673517 6.331194 6.445395 6.779446 6.554227 4.663950 3.308912 7.678404 7.791871 8.580773 8.171696 7.193218 8.150005 5.502405 5.430869 8.131739 9.205321 7.104905 7.616774 3.105522 2.537514 1.792544 0.000000 5.577481 4.402192 2.662338 5.076867 5.073260 5.043717 5.971684 6.548091 4.952712 6.556923 7.307529 7.291994 5.863208 7.329531 7.230188 2.180478 1.103650 4.705991 4.614116 5.668139 6.269582 6.845149 7.074684 5.583328 3.956756 7.095909 6.820909 8.024168 7.824158 7.110903 8.361713 6.138026 5.542221 7.134971 8.397040 7.753692 7.945213 2.541299 3.113554 1.793100 1.791008 0.000000 0.3768436 0.3304250 0.2364805 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= 228 228 228 228 228 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= 12880 NPrTT= 61855 LenC2= 11734 LenP2D= 35883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.37D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1394.75264924237 -1394.87331433314 -0.120665090765 -1395.21326675847 -0.339952425330 -1395.20572203200 0.007544726465 -1395.22184956164 -0.016127529642 -1395.22286945909 -0.001019897446 -1395.22289916366 -0.000029704572 -1395.22290054435 -0.000001380683 -1395.22271103137 0.000189512973 -1395.22271192555 -0.000000894173 -1395.22271179138 0.000000134168 -1395.22271210778 -0.000000316401 -1395.22271211505 -0.000000007269 -1395.22271211574 -0.000000000695 -1395.22271211583 -0.000000000087 -1395.22271211583 0.000000000002 -1395.22271212 16 1.391316066427e+03 -6.694749254585e+03 2.202716438072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.36740332e-01 6.22682805e-01 -1.37605229e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 15 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002290303 -0.015311999 0.054812621 -0.007672485 0.007743890 0.024908562 -0.021948725 -0.031689502 -0.044196806 0.039367987 0.028095632 -0.009495646 -0.036980472 0.016763340 -0.028607843 -0.007665386 0.013768980 -0.015846650 0.009557128 0.015548915 0.022343801 0.004041409 0.016669823 0.001821635 -0.005662796 -0.014841282 -0.009461322 0.000998479 0.003258968 0.001527056 -0.000131480 0.004581975 -0.001385964 -0.000825608 -0.000303460 -0.003072007 -0.000149421 0.001670629 -0.002724931 0.004188352 0.003997667 -0.000920536 -0.004868818 0.001837294 -0.001897650 0.016817146 -0.021798521 -0.005650034 -0.009364073 -0.004860791 -0.002773580 -0.007524619 -0.003368258 0.001117918 0.006193288 -0.009649245 -0.005033894 0.005849568 -0.010176245 -0.006706774 -0.007254188 -0.005172744 0.005811470 0.008039148 -0.000567874 0.000974432 -0.004069181 -0.002001006 0.011040163 -0.003931046 -0.001187694 0.011074640 0.005543078 -0.004223628 -0.000586128 -0.003962340 0.004685953 0.002937115 -0.001516282 -0.000628200 -0.007620355 0.004831734 -0.003223707 0.004805030 -0.003925658 0.004323086 0.003179177 0.003234232 0.000830669 -0.006067306 0.000860376 0.006259200 0.004590616 -0.003684512 -0.006648055 0.000799688 0.003234520 0.000227619 -0.005985515 0.004740480 -0.005823809 -0.003830238 0.004787989 0.005402561 -0.001532061 -0.003421012 -0.000778834 0.007108422 -0.005932424 0.002965230 -0.003415143 0.009651686 0.010465491 0.000967895 0.002943674 -0.001592345 0.010252375 0.006390264 -0.003055611 0.000607931 -0.003441905 -0.005058659 0.001827221 0.000371588 0.002864549 -0.005697381 0.054812621 0.011737240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1395.26919412656 -1395.26920806903 -0.000013942467 -1395.26920788545 0.000000183581 -1395.26920824624 -0.000000360788 -1395.26920828155 -0.000000035312 -1395.26920828980 -0.000000008249 -1395.26920829015 -0.000000000353 -1395.26920829018 -0.000000000030 -1395.26920829013 0.000000000052 -1395.26920829 9 1.389612109706e+03 -6.597709673360e+03 2.155513634157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.030874 -76.469861 -18.771982 -14.010835 -14.008806 -9.943807 -9.926376 -9.924048 -9.922673 -9.918896 -9.896072 -9.894959 -9.894932 -9.893305 -9.893000 -9.892315 -9.887023 -7.631473 -6.439922 -5.657685 -5.644390 -5.643876 -4.656922 -4.655827 -4.655085 -0.925650 -0.852575 -0.830646 -0.726797 -0.710259 -0.685804 -0.683850 -0.679595 -0.645501 -0.591048 -0.574225 -0.564386 -0.563403 -0.550498 -0.520580 -0.496490 -0.484292 -0.462494 -0.449342 -0.415935 -0.413567 -0.410795 -0.404047 -0.399900 -0.389756 -0.381888 -0.373339 -0.371726 -0.367648 -0.362616 -0.355596 -0.343399 -0.342408 -0.333399 -0.331396 -0.316579 -0.307582 -0.305309 -0.292879 -0.287404 -0.282644 -0.279257 -0.278647 -0.276784 -0.271501 -0.237296 -0.204866 -0.194273 -0.185043 -0.177397 -0.034461 0.005423 0.029694 0.048871 0.072721 0.085379 0.093641 0.097778 0.099182 0.103987 0.107994 0.111827 0.117465 0.121458 0.125738 0.129487 0.131387 0.135158 0.137882 0.144358 0.154645 0.162871 0.168534 0.173557 0.177164 0.179364 0.181042 0.185532 0.189761 0.193622 0.195150 0.197487 0.198571 0.200742 0.206165 0.210164 0.217554 0.220207 0.221186 0.228784 0.232931 0.237068 0.241561 0.260629 0.268840 0.274374 0.279140 0.282776 0.291978 0.296534 0.306644 0.309342 0.310850 0.324358 0.330272 0.333897 0.343541 0.351800 0.361534 0.367589 0.371213 0.378321 0.386862 0.398535 0.409050 0.420008 0.426484 0.436176 0.450369 0.459104 0.464464 0.473138 0.483871 0.486428 0.499234 0.504902 0.513499 0.533361 0.556513 0.569752 0.587296 0.600309 0.635931 0.648814 0.662343 0.672599 0.707082 0.768802 0.780670 0.790414 0.795890 0.821713 0.843244 0.863539 0.873852 0.877997 0.892660 0.909342 0.924479 0.943343 0.951507 0.963735 0.975526 0.988188 1.005326 1.019977 1.037367 1.049178 1.059246 1.074461 1.080481 1.085744 1.099361 1.103937 1.107286 1.120812 1.128104 1.144062 1.150451 1.154142 1.160728 1.178906 1.195640 1.205419 1.220290 1.235384 1.242329 1.260915 1.270127 1.351568 1.358445 1.432146 1.443658 1.455708 1.466212 1.695894 4.707119 4.791320 4.836911 5.181540 5.186875 5.244489 6.373590 7.344979 22.472664 22.484150 22.501930 22.577891 22.581008 22.600661 22.607404 22.625671 22.664390 22.669040 22.670905 22.675570 31.487390 31.520487 41.510573 166.759643 191.545205 121.096364 106.132958 29.117936 22.048182 22.048443 15.960418 15.958754 15.958560 15.958883 15.958558 15.957879 15.957852 15.958514 15.957902 15.958544 15.957777 15.956804 18.392999 15.608341 17.448935 17.469135 17.469762 14.673375 14.672787 14.675611 2.486485 1.861168 1.757626 1.482122 1.477461 1.446689 1.468231 1.549314 2.011505 1.837331 1.542227 1.453040 1.497860 1.534106 1.579507 1.266388 1.360093 1.217252 1.434395 1.275715 1.019560 1.107901 1.157082 1.094960 1.134387 1.290177 1.139637 1.269226 1.284230 1.320376 1.455285 1.263770 1.162120 1.451616 1.426600 1.237243 1.134239 1.135960 1.198368 1.366146 1.456044 1.380403 1.336953 1.372520 1.635102 2.018174 1.807248 1.712076 1.766475 1.778390 3.110844 2.337243 2.169377 2.293312 1.034147 1.165175 1.187706 1.290739 1.139866 1.257807 1.193821 1.112632 1.324927 1.279224 1.228040 1.211102 1.198919 1.311963 1.010173 1.292621 1.085018 1.218094 1.390911 1.152509 1.290600 1.413007 1.434541 1.563800 1.256829 1.242671 1.239884 1.325282 1.331446 1.297942 1.219281 1.275347 1.220475 1.220769 1.342320 1.267999 1.365756 1.616025 1.570389 1.378465 1.232050 1.318739 1.450624 1.401833 1.416806 1.415566 1.657588 1.371761 1.477168 1.359065 1.798770 1.389868 1.332313 1.541821 2.064697 2.076756 2.075640 2.172931 1.378083 2.131225 2.536185 1.869643 2.705453 2.363589 2.448696 2.367080 2.322663 2.150795 2.112153 2.067404 2.402288 2.395197 2.561131 2.168274 2.292585 2.183445 2.374233 2.343208 2.579097 2.666225 2.380101 2.478111 2.518238 2.281103 2.088257 2.338195 2.534088 2.612130 2.929244 2.865551 2.915957 2.930282 2.839574 2.773433 3.024385 2.944572 2.996476 3.038929 3.057726 3.045495 2.995563 2.947130 2.821571 2.988064 2.894239 2.737370 2.702137 2.648006 2.668252 2.608805 2.655273 2.693219 2.677436 2.677725 2.819514 2.785936 2.755293 2.792316 2.806331 2.864583 2.908290 2.753410 2.770272 2.934162 2.810119 2.756174 2.955105 3.410743 3.092176 3.073728 3.528329 5.047726 11.807986 11.484551 11.494120 13.840495 13.843114 13.704218 25.519337 29.564185 57.413033 57.414053 57.407164 57.411497 57.411166 57.397538 57.398043 57.381695 57.369323 57.387286 57.385938 57.372086 80.071312 80.075204 105.847625 431.579182 495.014699 1.389612109706D+03 PT4833S 2017-09-13T12:39:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S P O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.203721 0.751000 -0.465727 -0.438939 -0.467038 -0.320754 -0.348112 -0.332751 -0.318536 -0.407640 -0.401768 -0.393023 -0.392004 -0.407108 -0.414750 -0.198843 -0.683508 0.254419 0.211136 0.203965 0.265242 0.242667 0.226386 0.218721 0.247288 0.209262 0.203368 0.203971 0.211635 0.204273 0.203047 0.203201 0.206028 0.193027 0.220919 0.200923 0.219863 0.192561 0.234249 0.207772 0.234147 0.225152 0.00000 -9.94381 -9.92638 -9.92405 -9.92267 -9.91890 -9.89607 -9.89496 -9.89493 -9.89330 -9.89300 -9.89231 -9.88702 -7.63147 -6.43992 -5.65769 -5.64439 -5.64388 -4.65692 -4.65583 -4.65509 -0.92565 -0.85258 -0.83065 -0.72680 -0.71026 -0.68580 -0.68385 -0.67960 -0.64550 -0.59105 -0.57422 -0.56439 -0.56340 -0.55050 -0.52058 -0.49649 -0.48429 -0.46249 -0.44934 -0.41594 -0.41357 -0.41080 -0.40405 -0.39990 -0.38976 -0.38189 -0.37334 -0.37173 -0.36765 -0.36262 -0.35560 -0.34340 -0.34241 -0.33340 -0.33140 -0.31658 -0.30758 -0.30531 -0.29288 -0.28740 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0.88706 0.90145 0.07622 0.14944 0.16271 1.17430 0.81424 0.72495 0.61616 0.89383 0.87346 0.88992 0.12950 0.10035 0.15799 1.17430 0.81428 0.72396 0.61772 0.87766 0.91338 0.86225 0.12545 0.21460 0.07459 1.17430 0.81428 0.72410 0.61509 0.87857 0.86758 0.90783 0.14138 0.09326 0.18441 1.17445 0.81426 0.74832 0.59720 0.86239 0.75332 0.95503 0.12780 0.02789 0.14142 1.17424 0.81436 0.72760 0.67376 0.92282 0.88773 0.90285 0.21724 0.15850 0.18098 0.51224 0.23872 0.51322 0.28029 0.51335 0.28969 0.50776 0.23700 0.51425 0.25709 0.51086 0.26826 0.51156 0.28687 0.51212 0.23154 0.51277 0.28677 0.51312 0.28741 0.51312 0.28637 0.51213 0.28621 0.51212 0.28564 0.51314 0.28864 0.51316 0.28884 0.51197 0.28402 0.51270 0.29775 0.51521 0.26697 0.51271 0.29304 0.51535 0.26853 0.51605 0.28325 0.50957 0.25323 0.50734 0.28497 0.50886 0.26461 0.50915 0.26445 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 P O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.278513 0.826384 -0.490016 -0.452852 -0.468339 -0.315191 -0.348915 -0.329300 -0.328117 -0.377610 -0.361015 -0.376638 -0.374702 -0.398201 -0.400810 -0.202080 -0.660091 0.249041 0.206490 0.196960 0.255244 0.228668 0.220878 0.201572 0.256342 0.200452 0.199461 0.200510 0.201660 0.202241 0.198225 0.197999 0.204009 0.189544 0.217826 0.194251 0.216122 0.200700 0.237199 0.207691 0.226525 0.226396 0.00000 9.22822082e-02 6.54164585e-01 -1.23896236e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2346 1.6627 -3.1491 3.5688 -109.9525 -114.0744 -130.7378 -0.5656 -2.3138 5.2977 8.3024 4.1805 -12.4829 -0.5656 -2.3138 5.2977 -45.1073 31.9208 -89.4901 -5.2106 18.8154 -20.5413 -17.8108 36.8384 -28.8487 2.9153 -3221.5702 -2753.7740 -1245.0004 -66.9691 -105.1113 -121.5233 92.7378 -128.7035 92.9086 -1001.9932 -742.7908 -705.3650 34.0765 -46.6575 -20.8224 0 -1395.2692083 5.399E-9 2.505E-5 6.1726259,3.1080962,-9.2807221,-0.4205155,-1.7202494,3.9387152 C01 [X(C12H25N2O1P1S1)] 0.0922822 0.6541646 -1.2389624 @ -0.000022826 0.000024200 -0.000079247 -0.000008641 0.000095655 0.000165877 0.000025822 -0.000084322 -0.000120271 0.000004948 -0.000004178 0.000009681 0.000010578 -0.000032219 0.000052819 0.000003315 0.000024427 -0.000024574 0.000015082 0.000018248 0.000010886 0.000000950 0.000004114 -0.000032700 0.000008827 0.000005488 -0.000000180 -0.000007857 -0.000016945 0.000002845 -0.000017953 -0.000002604 -0.000009147 -0.000000338 -0.000017172 0.000002526 0.000007049 -0.000015533 0.000006545 0.000000291 0.000010156 -0.000008461 -0.000008589 -0.000005210 -0.000000003 0.000004158 0.000005079 0.000012401 0.000004901 -0.000008233 0.000012772 -0.000005329 -0.000004055 0.000000811 -0.000004824 0.000000747 -0.000004442 -0.000003718 0.000004099 -0.000000853 -0.000005322 0.000007033 -0.000002015 -0.000000620 0.000000779 -0.000001963 -0.000000793 -0.000003401 0.000005649 0.000004542 -0.000009616 0.000007620 0.000004255 -0.000007163 0.000002975 -0.000008668 0.000008863 -0.000003108 -0.000009763 0.000001064 -0.000007454 -0.000004824 0.000009853 -0.000001983 -0.000006197 0.000014972 -0.000002390 -0.000008798 -0.000003478 -0.000005896 -0.000005816 -0.000004686 -0.000000212 0.000002241 -0.000014297 0.000003716 -0.000001684 -0.000009434 -0.000002353 -0.000005892 0.000011403 -0.000004624 -0.000011890 0.000010068 -0.000005733 -0.000002727 -0.000011159 0.000001083 -0.000004104 -0.000010410 -0.000000881 0.000013207 0.000003546 -0.000001374 0.000010281 0.000005018 0.000008747 0.000016244 0.000001170 0.000002653 0.000010765 -0.000004370 0.000007343 0.000009721 0.000002506 0.000002915 251.17996099999982 AuxInfo=1/0/N:17,16,14,15,10,11,12,13,6,7,8,9,4,5,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:16.4,17.1/rA:42S1P4ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s3;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000178601 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H25N2OPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.17996099999982 0 1 AuxInfo=1/0/N:17,16,14,15,10,11,12,13,6,7,8,9,4,5,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:16.4,17.1/rA:42S1P4ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s3;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31907.inp" -scrdir="/scratch/" chk=000178601-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 000178601 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 31 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000419 0.000103 0.082840 0.026659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.240707e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1657.3147418646 236 532 236 75 75 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 0 251.17996099999982 AuxInfo=1/0/N:17,16,14,15,10,11,12,13,6,7,8,9,4,5,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:16.4,17.1/rA:42S1P4ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s3;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.092973 0.000000 3.246053 1.764662 0.000000 3.198940 1.735352 2.839231 0.000000 3.355154 1.759952 2.617754 2.722693 0.000000 4.602272 2.794229 3.290392 1.484165 3.175524 0.000000 3.432663 2.817720 3.943339 1.479002 4.060625 2.501381 0.000000 3.826440 2.744135 4.031847 3.233694 1.491563 3.729140 4.320347 0.000000 4.051345 2.794112 2.936393 4.089975 1.491108 4.431500 5.434423 2.485439 0.000000 5.591716 4.003526 4.792879 2.482085 4.111347 1.545015 2.959364 4.141046 5.460113 0.000000 4.655199 4.016976 5.268936 2.476399 4.835094 2.957817 1.545079 4.683698 6.311044 2.545039 0.000000 5.344233 4.072793 5.036889 4.382578 2.479907 4.422674 5.551358 1.543039 2.952561 4.574407 5.684904 0.000000 5.509329 4.103567 4.187327 5.056962 2.473850 5.036340 6.471389 2.944282 1.543487 5.814629 7.110099 2.539412 0.000000 5.769624 4.624087 5.575325 2.908884 5.146903 2.547693 2.547051 5.072329 6.588276 1.546883 1.547084 5.738093 7.136551 0.000000 5.881190 4.668677 5.247056 5.389862 2.921152 5.422805 6.683701 2.545128 2.548960 5.837781 7.038480 1.546599 1.546278 7.097326 0.000000 3.498466 2.783502 1.484233 3.691133 4.016050 4.267377 4.377812 5.362082 4.243197 5.780660 5.863678 6.476515 5.561147 6.295826 6.666659 0.000000 4.876781 4.070586 2.415843 5.004718 4.922951 5.289437 5.808323 6.378773 4.763202 6.833264 7.249267 7.286536 5.887321 7.502033 7.212508 1.527903 0.000000 4.809812 2.775245 2.998290 2.112048 2.624093 1.103132 3.428608 3.352234 3.677708 2.197392 3.941961 3.805869 4.095431 3.511405 4.606306 4.217596 5.030787 0.000000 5.087074 3.365488 3.408121 2.133205 4.022807 1.113250 2.797123 4.769243 5.134303 2.184911 3.388608 5.468243 5.791136 2.842325 6.358513 4.079997 4.980423 1.794172 0.000000 4.004928 3.392572 4.080098 2.133370 4.792950 2.798812 1.113909 5.271650 6.070138 3.385952 2.183225 6.464085 7.140639 2.836355 7.520267 4.209435 5.563381 3.785672 2.633983 0.000000 2.700957 2.814399 4.113642 2.107256 4.205763 3.430100 1.104531 4.391891 5.495498 3.948215 2.201594 5.787682 6.679203 3.514582 6.853856 4.399102 5.911822 4.214488 3.782421 1.793710 0.000000 3.803503 2.779128 4.290395 2.694533 2.119352 3.247282 3.556242 1.104153 3.424482 3.387708 3.683736 2.191959 3.938675 4.127216 3.508362 5.530645 6.702245 3.175620 4.329976 4.580434 3.696468 0.000000 3.596743 3.138452 4.507113 3.916977 2.149506 4.673170 4.816027 1.114457 2.761041 5.107669 5.234839 2.188769 3.360935 5.864525 2.835280 5.702740 6.747648 4.375723 5.679548 5.807599 4.633222 1.792772 0.000000 3.848542 3.188718 3.532133 4.674637 2.150212 5.271051 5.870602 2.758323 1.114973 6.259400 6.776051 3.361370 2.186481 7.257701 2.831374 4.635919 5.197690 4.639596 6.002689 6.568387 5.725923 3.749361 2.564251 0.000000 4.179643 2.859204 2.327366 4.229698 2.113577 4.499997 5.575713 3.419559 1.100509 5.740801 6.628949 3.942590 2.192372 6.858013 3.509462 3.508592 3.783713 3.733329 4.985579 6.028525 5.673355 4.222633 3.747084 1.796839 0.000000 5.559611 4.044182 5.073767 2.776249 3.785373 2.172730 3.381387 3.458126 5.137655 1.107823 2.835296 3.728796 5.348436 2.185558 5.111709 6.221819 7.301046 2.481615 3.091270 4.075365 4.184238 2.662106 4.415053 5.865041 5.619592 0.000000 6.593281 4.866814 5.387400 3.433638 4.817588 2.176150 3.955202 4.915891 6.032968 1.107540 3.511011 5.079472 6.183416 2.196472 6.250381 6.375497 7.257361 2.551212 2.480407 4.196706 4.991319 4.276282 5.952825 6.933671 6.246881 1.786335 0.000000 5.198873 4.886243 6.102975 3.427224 5.856968 3.955232 2.175032 5.688831 7.318600 3.511034 1.107192 6.731390 8.180744 2.196857 8.096271 6.505682 7.920569 4.986908 4.202596 2.478718 2.551166 4.675877 6.138183 7.721034 7.606372 3.854711 4.361830 0.000000 4.556697 4.052227 5.542419 2.765753 4.592244 3.374608 2.171612 4.117764 6.071486 2.834421 1.107603 5.084174 6.793344 2.187146 6.506566 6.297502 7.706039 4.170230 4.072789 3.089628 2.487609 3.043259 4.564188 6.434965 6.561989 2.675563 3.855390 1.786398 0.000000 5.819646 4.243950 5.040916 4.219169 2.753953 3.896125 5.432606 2.170909 3.376136 3.905582 5.457734 1.107641 2.832472 5.220644 2.185216 6.508099 7.264231 3.211918 4.900654 6.255127 5.874517 2.484423 3.094930 4.055640 4.183115 3.095815 4.225118 6.538085 4.983780 0.000000 5.911363 4.884969 6.028363 5.056139 3.433229 5.156090 6.045466 2.171791 3.946277 5.036521 5.952541 1.107297 3.506644 6.053137 2.197047 7.434991 8.322279 4.677788 6.244710 7.036129 6.223193 2.532005 2.489121 4.166343 4.983008 4.046181 5.553296 6.933234 5.189321 1.787740 0.000000 6.171405 4.932628 4.787358 6.042997 3.428550 6.046012 7.454742 3.940690 2.171746 6.890533 8.170937 3.506436 1.107218 8.219130 2.195977 6.033899 6.136418 5.079988 6.726137 8.083668 7.606581 4.981261 4.170605 2.490105 2.533324 6.450044 7.222348 9.230810 7.861737 3.853429 4.359205 0.000000 5.973511 4.268306 4.135725 4.943644 2.741585 4.608180 6.409275 3.361717 2.168592 5.363325 6.993372 2.828799 1.107178 6.792693 2.184521 5.539288 5.770379 3.561090 5.270741 6.980566 6.791676 4.172068 4.049051 3.091859 2.482689 5.001770 5.558208 8.087688 6.792675 2.672336 3.852365 1.787525 0.000000 6.202530 5.048878 5.727131 3.324970 5.773292 2.830366 2.827563 5.922964 7.157410 2.179967 2.180428 6.623750 7.765866 1.110317 7.897760 6.248751 7.377352 3.852934 2.672559 2.663179 3.851510 5.048893 6.733870 7.877935 7.272438 3.095737 2.497095 2.499083 3.097205 6.054003 7.035162 8.815398 7.339975 0.000000 6.655661 5.583959 6.618092 3.913725 5.933472 3.510621 3.510966 5.637820 7.380225 2.193535 2.194804 6.133396 7.793315 1.106447 7.574808 7.389409 8.591700 4.359821 3.852621 3.846895 4.365113 4.635037 6.408220 8.031592 7.744961 2.509728 2.553900 2.555054 2.514658 5.579177 6.277569 8.893319 7.442926 1.779775 0.000000 5.827558 4.988650 5.680682 5.904878 3.358167 6.172222 7.105183 2.832357 2.834952 6.616740 7.503474 2.180046 2.180776 7.756370 1.109754 7.011498 7.592303 5.442830 7.129493 7.995852 7.108890 3.847890 2.669403 2.663717 3.848563 5.853812 7.140330 8.510326 6.882998 3.095148 2.494475 2.497285 3.095468 8.597216 8.232987 0.000000 6.975025 5.674659 6.149458 6.255900 3.915382 6.094098 7.563099 3.507846 3.511537 6.362998 7.799009 2.193346 2.194183 7.696382 1.106370 7.588428 8.030537 5.218793 7.007733 8.383311 7.815637 4.355477 3.851193 3.847131 4.357132 5.598882 6.620676 8.869596 7.258315 2.505639 2.560370 2.558215 2.508505 8.500106 8.079916 1.780807 0.000000 3.822311 3.104588 2.124178 3.488820 4.538677 3.995301 3.900463 5.786405 5.039490 5.446027 5.376320 6.933943 6.306606 5.762674 7.321954 1.108575 2.189438 4.192471 3.585722 3.481830 4.033513 5.751752 6.215914 5.510540 4.395903 6.049808 6.014376 5.907824 5.978911 6.853111 7.852637 6.888295 6.175745 5.556636 6.868778 7.740660 8.226512 0.000000 2.893230 2.897367 2.122971 4.042215 4.242686 4.918977 4.549078 5.462433 4.421802 6.363034 6.075590 6.714112 5.877054 6.751052 6.885843 1.107421 2.197956 4.938289 4.866004 4.479560 4.294374 5.649973 5.590315 4.549951 3.799261 6.705698 7.083126 6.637906 6.413496 6.913251 7.600071 6.303006 6.051545 6.783235 7.825287 7.062749 7.882409 1.798463 0.000000 5.428185 4.922753 3.389419 5.783984 5.939252 6.132624 6.390902 7.365919 5.804002 7.660960 7.873315 8.342916 6.967408 8.186934 8.285672 2.170008 1.106000 5.990816 5.711650 6.009919 6.423681 7.637962 7.678997 6.149517 4.834389 8.199138 8.089841 8.433890 8.402752 8.335715 9.361023 7.178119 6.872901 7.962744 9.290013 8.621625 9.120025 2.530308 2.549704 0.000000 4.995493 4.272860 2.674685 5.482530 4.832790 5.814381 6.419775 6.286156 4.349608 7.348689 7.843860 7.108549 5.427007 8.138027 6.816086 2.176797 1.103610 5.396682 5.673517 6.331194 6.445395 6.779446 6.554227 4.663950 3.308912 7.678405 7.791871 8.580773 8.171696 7.193219 8.150005 5.502405 5.430868 8.131739 9.205321 7.104905 7.616774 3.105523 2.537514 1.792544 0.000000 5.577481 4.402192 2.662339 5.076868 5.073260 5.043717 5.971684 6.548091 4.952712 6.556924 7.307530 7.291995 5.863209 7.329531 7.230188 2.180478 1.103650 4.705992 4.614116 5.668140 6.269583 6.845149 7.074685 5.583328 3.956756 7.095910 6.820909 8.024168 7.824158 7.110903 8.361712 6.138027 5.542221 7.134972 8.397040 7.753692 7.945213 2.541300 3.113554 1.793100 1.791008 0.000000 C12H25N2OPS 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 0 251.17996099999982 AuxInfo=1/0/N:17,16,14,15,10,11,12,13,6,7,8,9,4,5,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:16.4,17.1/rA:42S1P4ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s3;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3768437 0.3304250 0.2364805 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 61855 LenC2= 11734 LenP2D= 35883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.37D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1394.80450108132 -1394.87090765164 -0.066406570322 -1395.23786798684 -0.366960335202 -1395.21885393177 0.019014055071 -1395.26641981125 -0.047565879478 -1395.26862250518 -0.002202693935 -1395.26873308757 -0.000110582387 -1395.26875519750 -0.000022109928 -1395.26875876687 -0.000003569375 -1395.26922429352 -0.000465526645 -1395.26922709801 -0.000002804490 -1395.26922692323 0.000000174775 -1395.26922719885 -0.000000275617 -1395.26922721389 -0.000000015043 -1395.26922721515 -0.000000001257 -1395.26922721533 -0.000000000176 -1395.26922721537 -0.000000000041 -1395.26922721536 0.000000000012 -1395.26922722 18 1.389612124617e+03 -6.597709711378e+03 2.155513617681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730675. 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= 27966 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= 1.21D-14 1.00D-09 XBig12= 2.54D+02 3.99D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 5.47D+01 9.32D-01. 126 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 2.29D-01 4.17D-02. 126 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 8.79D-05 1.13D-03. 60 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 7.52D-09 6.57D-06. 4 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 3.17D-13 6.41D-08. 1 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.02D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 569 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.365 1.191 193.262 -3.927 8.568 173.463 288.407 -0.097 300.636 -12.152 36.625 350.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3659.900S 2017-09-13T12:55:09.000+02:00 -88.03087 -76.46985 -18.77196 -14.01082 -14.00882 -9.94379 -9.92638 -9.92407 -9.92268 -9.91890 -9.89608 -9.89496 -9.89494 -9.89331 -9.89301 -9.89232 -9.88702 -7.63147 -6.43992 -5.65768 -5.64439 -5.64387 -4.65692 -4.65583 -4.65508 -0.92564 -0.85258 -0.83065 -0.72680 -0.71026 -0.68580 -0.68385 -0.67959 -0.64551 -0.59106 -0.57423 -0.56439 -0.56341 -0.55049 -0.52058 -0.49649 -0.48429 -0.46251 -0.44934 -0.41594 -0.41356 -0.41080 -0.40405 -0.39991 -0.38976 -0.38189 -0.37334 -0.37172 -0.36765 -0.36262 -0.35560 -0.34339 -0.34240 -0.33340 -0.33139 -0.31657 -0.30758 -0.30532 -0.29288 -0.28741 -0.28264 -0.27926 -0.27865 -0.27679 -0.27150 -0.23728 -0.20487 -0.19426 -0.18505 -0.17740 -0.03446 0.00545 0.02975 0.04888 0.07272 0.08538 0.09364 0.09779 0.09919 0.10398 0.10799 0.11182 0.11746 0.12145 0.12573 0.12948 0.13138 0.13515 0.13786 0.14436 0.15464 0.16287 0.16853 0.17356 0.17717 0.17936 0.18104 0.18553 0.18976 0.19362 0.19515 0.19748 0.19857 0.20073 0.20616 0.21017 0.21755 0.22020 0.22118 0.22880 0.23292 0.23705 0.24155 0.26063 0.26881 0.27438 0.27915 0.28277 0.29198 0.29653 0.30665 0.30933 0.31085 0.32434 0.33026 0.33388 0.34351 0.35180 0.36152 0.36757 0.37120 0.37829 0.38683 0.39855 0.40907 0.41998 0.42648 0.43617 0.45036 0.45909 0.46446 0.47316 0.48388 0.48642 0.49925 0.50494 0.51349 0.53336 0.55658 0.56977 0.58731 0.60033 0.63595 0.64877 0.66234 0.67263 0.70705 0.76883 0.78068 0.79042 0.79592 0.82169 0.84322 0.86354 0.87386 0.87799 0.89265 0.90933 0.92446 0.94335 0.95150 0.96374 0.97553 0.98818 1.00533 1.01999 1.03738 1.04919 1.05925 1.07447 1.08049 1.08576 1.09936 1.10393 1.10727 1.12081 1.12810 1.14406 1.15045 1.15414 1.16073 1.17889 1.19564 1.20542 1.22028 1.23540 1.24233 1.26091 1.27016 1.35156 1.35843 1.43214 1.44366 1.45570 1.46622 1.69590 4.70712 4.79135 4.83690 5.18152 5.18684 5.24450 6.37361 7.34498 22.47266 22.48414 22.50194 22.57789 22.58100 22.60065 22.60739 22.62567 22.66438 22.66903 22.67089 22.67556 31.48739 31.52049 41.51060 166.75965 191.54521 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 P O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.278697 0.827370 -0.490069 -0.453255 -0.468581 -0.315232 -0.348922 -0.329550 -0.327977 -0.377560 -0.360924 -0.376500 -0.374713 -0.398322 -0.400813 -0.202333 -0.660076 0.249035 0.206507 0.196994 0.255223 0.228692 0.220951 0.201551 0.256294 0.200472 0.199471 0.200484 0.201649 0.202216 0.198207 0.198022 0.204008 0.189584 0.217843 0.194267 0.216122 0.200697 0.237254 0.207690 0.226533 0.226386 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 S P O N N C C C C C C C C C C C C -0.278697 0.827370 -0.490069 -0.453255 -0.468581 0.140310 0.103295 0.120093 0.129868 0.022383 0.041209 0.023923 0.027317 0.009105 0.009576 0.235618 0.000534 0.00000 -2.10980306e-01 -6.97352458e-01 -1.20046259e+00 1.93364564e+02 1.19084364e+00 1.93262338e+02 -3.92699364e+00 8.56773256e+00 1.73462979e+02 -16.7204 -0.0007 0.0002 0.0019 0.8980 17.4946 24.6484 30.5377 37.5787 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 24.0123 29.7867 36.2494 49.2372 54.2241 57.6454 101.9970 124.5532 151.2603 161.3720 198.2058 220.1338 220.8308 242.5402 254.1527 261.8315 281.1973 296.0424 323.1560 350.3188 374.0963 383.4996 423.4546 433.9964 441.6375 445.9460 483.8576 527.4884 555.8120 652.5793 668.2796 679.4710 802.4704 804.3849 807.6545 827.9101 830.6604 846.9623 851.0233 878.4051 905.5809 906.0564 923.8061 940.4779 948.6370 952.7226 1019.1294 1021.6915 1030.9171 1050.9020 1056.4336 1073.2494 1081.8803 1102.2853 1118.3229 1126.5493 1140.3909 1147.3235 1151.9062 1152.2069 1153.3548 1209.4283 1220.0616 1253.6037 1256.3423 1259.9879 1269.4811 1273.0732 1301.3947 1317.2728 1329.4761 1330.3955 1336.4619 1338.1577 1344.9487 1346.5754 1346.8635 1350.7019 1361.2605 1364.4283 1369.0678 1391.7050 1449.7639 1452.2487 1457.7914 1459.0455 1459.5770 1460.0024 1464.5270 1465.2455 1469.3975 1472.8711 1477.2258 1479.3005 1492.6421 2913.4409 2919.4658 2919.8696 2926.9729 2966.7929 2969.1529 2969.9523 2979.9697 2982.9353 2983.3635 2986.2371 2990.8851 3031.5313 3032.8130 3035.1724 3041.2281 3043.8585 3045.9298 3051.3666 3052.6544 3056.0143 3067.1114 3087.4933 3094.6583 3101.8503 2.4945 3.0302 3.3856 3.2422 3.2824 2.8156 4.0795 5.9906 4.3589 3.2042 3.0075 2.2824 2.2818 2.5147 1.6207 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