Gaussian 09 GINC-KIMIK2021 CBGUSER 000057519 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 289.6323999999998 0 1 AuxInfo=1/0/N:21,10,11,12,13,8,17,18,7,15,19,20,16,9,14,1,6,5,4,2,3/E:(2,3)(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,15.3,20.1/rA:41ClO1ONNNCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5s8;s7;s7;s4s10;s4s11;s2s5;s14;s3s15;s15;s16;s1s17;s6s18s19;s3;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s17;s18;s6;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24657.inp" -scrdir="/scratch/" chk=000057519.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 000057519 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 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 21 21 21 19 14 16 21 9 12 13 9 14 34 20 37 38 8 10 11 22 9 23 24 25 12 26 27 13 28 29 30 31 32 33 15 16 17 18 19 35 20 36 20 39 40 41 1.7275 1.2283 1.3628 1.4261 1.4829 1.4821 1.4823 1.4427 1.3871 1.0142 1.4133 1.0114 1.0113 1.5379 1.537 1.5348 1.0945 1.5413 1.0971 1.097 1.0984 1.5383 1.0964 1.0966 1.5366 1.0964 1.0965 1.0973 1.0974 1.0976 1.0966 1.4857 1.3801 1.3809 1.3948 1.395 1.0863 1.3948 1.0877 1.395 1.0934 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 9 9 12 9 9 14 20 20 37 8 8 8 10 10 11 7 7 7 9 9 23 4 4 4 5 5 8 7 7 7 12 12 26 7 7 7 13 13 28 4 4 4 10 10 30 4 4 4 11 11 32 2 2 5 14 14 16 3 3 15 15 15 19 16 16 20 1 1 17 6 6 18 3 3 3 39 39 40 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 12 13 13 14 34 34 37 38 38 10 11 22 11 22 22 9 23 24 23 24 24 5 8 25 8 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 5 15 15 16 17 17 15 18 18 19 35 35 20 36 36 17 20 20 18 19 19 39 40 41 40 41 41 117.0143 107.8967 110.2734 107.9385 122.4965 116.7963 120.3288 119.7235 120.1957 120.0805 108.1529 107.5072 111.0151 107.8403 111.0995 111.074 109.206 109.012 109.5114 112.1769 109.6396 107.2511 110.0274 111.6369 108.9136 112.1461 105.0601 108.7957 109.5532 110.1466 109.945 109.8399 109.9942 107.3353 109.3446 110.16 110.0671 109.8939 110.0448 107.3095 111.5725 109.8775 109.7806 109.9387 110.0719 105.4188 111.9441 109.4497 110.6117 109.683 109.9517 104.9654 124.8181 119.2395 115.9326 119.8021 118.0888 122.109 121.915 119.1261 118.9588 118.9328 122.2343 118.8024 119.9982 119.6265 120.3752 118.5143 121.4931 119.9925 118.6964 121.2949 120.0087 108.2391 110.3473 110.9379 108.6382 108.6138 109.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 16 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 14 14 14 34 34 34 9 9 34 34 37 37 38 38 10 10 10 11 11 11 22 22 22 8 8 8 11 11 11 22 22 22 8 8 8 10 10 10 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 2 2 5 5 14 14 17 17 14 14 16 16 3 3 15 15 15 15 35 35 16 16 36 36 1 1 17 17 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 21 21 21 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 14 14 14 14 20 20 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 15 18 39 40 41 5 8 25 5 8 25 10 30 31 10 30 31 11 32 33 11 32 33 4 8 25 4 8 25 2 15 2 15 18 19 18 19 9 23 24 9 23 24 9 23 24 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 4 5 25 4 5 25 4 5 25 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 16 17 16 17 3 18 3 18 19 35 19 35 20 36 20 36 1 20 1 20 6 19 6 19 6 18 6 18 89.9917 -89.9213 -177.0638 64.1789 -57.9908 170.8303 -63.9833 56.17 -71.5038 53.6826 173.836 57.0058 -65.1945 179.308 -62.1553 175.6444 60.1469 -59.7273 178.4446 63.268 57.9129 -63.9153 -179.0918 -176.9808 58.1245 -59.893 -4.0289 -128.9235 113.0589 0.0007 -178.8475 -172.7093 8.4425 -179.9249 0.1148 -0.1143 179.9255 53.7361 176.611 -66.3322 -62.4631 60.4118 177.4686 175.863 -61.2621 55.7947 -60.4391 178.6345 60.5506 55.5434 -65.383 176.5331 177.4858 56.5594 -61.5245 56.7649 -64.1035 177.7615 -59.6398 179.4918 61.3568 178.402 57.5336 -60.6014 7.1263 131.1281 -113.0962 -113.8391 10.1627 125.9383 127.1158 -108.8825 6.8932 4.5316 126.6967 -117.6029 125.6436 -112.1914 3.509 -116.4283 5.7367 121.4371 2.8916 124.5858 -120.4767 123.9217 -114.3841 0.5534 -118.1185 3.5757 118.5132 31.1507 -148.914 -149.9329 30.0023 0.0218 179.935 -179.9107 0.0025 -179.9367 2.0968 -0.0031 -177.9695 179.9216 -0.1025 0.0059 179.9819 179.8758 -0.0048 -2.0871 178.0323 -179.9745 -0.0137 0.0498 -179.9894 0.0959 -179.8639 179.9728 0.0131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 14535 NPrTT= 72890 LenC2= 12487 LenP2D= 39386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.60D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00645 0.00661 0.00869 0.00977 0.01214 0.01303 0.01516 0.01520 0.01643 0.01862 0.01965 0.02032 0.02152 0.02158 0.02161 0.02226 0.02235 0.02250 0.02299 0.02406 0.02612 0.03342 0.03525 0.03540 0.04075 0.04435 0.04508 0.04659 0.04802 0.05078 0.05185 0.05328 0.05443 0.05630 0.06364 0.07266 0.07413 0.07432 0.07512 0.07684 0.08004 0.08185 0.08282 0.08649 0.09214 0.09334 0.09396 0.10235 0.10817 0.11555 0.13076 0.15050 0.15339 0.15618 0.15758 0.15918 0.15997 0.16000 0.16032 0.16314 0.17408 0.18673 0.18935 0.22164 0.23108 0.24043 0.24419 0.24767 0.24996 0.25084 0.25137 0.25514 0.25529 0.26165 0.26679 0.27413 0.27712 0.28719 0.29367 0.32274 0.32600 0.32754 0.33795 0.33893 0.33960 0.33985 0.33999 0.34008 0.34033 0.34062 0.34070 0.34077 0.34088 0.34230 0.34286 0.34349 0.34468 0.35065 0.35173 0.35608 0.39421 0.40352 0.41729 0.42832 0.43139 0.44615 0.45276 0.45712 0.45745 0.45935 0.47267 0.48804 0.49961 0.52149 0.72663 0.89629 RFO step: Lambda=-3.48496076D-06. 1 2 3 0.00193807 0.00000627 0.00000000 0.00000267 0.00000133 0.00000133 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 3.46897 2.41339 2.63661 2.78064 2.82978 2.83289 2.84032 2.78684 2.62595 1.93542 2.61762 1.92243 1.91857 2.93905 2.94008 2.93326 2.08797 2.95793 2.08887 2.08286 2.09741 2.97252 2.09046 2.09165 2.96723 2.09017 2.09185 2.08811 2.08731 2.08681 2.08667 2.83736 2.71202 2.69680 2.67324 2.63156 2.06756 2.67701 2.06862 2.69803 2.08052 2.09266 2.08073 2.13042 1.87636 1.92981 1.90086 2.14028 2.00239 2.09258 2.09312 2.10729 2.08244 1.91551 1.89022 1.91619 1.89498 1.92034 1.92624 1.87497 1.92125 1.95426 1.92469 1.92109 1.86816 1.86872 1.93558 1.85494 1.99178 1.90457 1.90307 1.88316 1.92267 1.91589 1.93390 1.93588 1.87271 1.87325 1.92328 1.92130 1.93139 1.94062 1.87457 1.93418 1.89208 1.87243 1.94386 1.94123 1.87733 1.94517 1.87613 1.88061 1.94785 1.93480 1.87607 2.11673 2.15899 2.00643 2.18906 2.04515 2.04040 2.22628 1.95601 2.10077 2.12675 2.07560 2.07917 2.13718 2.04759 2.09812 2.08753 2.06744 2.12789 2.12995 2.12050 2.03267 1.82340 1.93514 1.92865 1.91784 1.94787 1.90991 0.36958 -2.75494 2.77438 0.70932 -1.41151 2.86594 -1.23401 0.83207 -1.34423 0.83900 2.90508 0.93731 -1.20098 3.05957 -1.15421 2.99068 0.96804 -1.13706 3.00655 0.98929 0.92102 -1.21856 3.04736 3.13587 0.98704 -1.14653 -0.33447 -2.48330 1.66632 -0.00529 -3.09969 -2.80182 0.38697 3.12911 -0.00011 -0.04031 3.11365 0.85582 2.95192 -1.25539 -1.21020 0.88590 2.96177 2.96868 -1.21840 0.85747 -1.12824 3.04178 0.98330 0.93483 -1.17833 3.04637 3.04459 0.93142 -1.12706 0.92237 -1.18198 3.03677 -1.15666 3.02218 0.95774 3.02041 0.91607 -1.14837 0.28926 2.40136 -1.74743 -1.80467 0.30744 2.44183 2.42122 -1.74986 0.38454 0.19341 2.30130 -1.88792 2.29955 -1.87574 0.21823 -1.90561 0.20228 2.29624 0.20395 2.30179 -1.89070 2.30316 -1.88219 0.20850 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-0.00046 0.00179 0.00250 0.00120 0.00176 0.00247 0.00118 0.00173 0.00245 0.00115 0.00113 0.00095 0.00109 0.00112 0.00095 0.00109 0.00087 0.00070 0.00084 0.00074 0.00098 0.00045 0.00103 0.00127 0.00074 0.00088 0.00112 0.00059 0.00182 0.00122 0.00152 0.00091 -0.00097 -0.00229 -0.00037 -0.00169 0.00118 0.00131 0.00063 0.00075 0.00048 -0.00020 0.00161 0.00093 0.00022 0.00058 0.00015 0.00050 0.00025 -0.00038 0.00096 0.00033 -0.00101 -0.00038 -0.00135 -0.00072 3.46996 2.41276 2.63767 2.77978 2.82948 2.83286 2.84058 2.78627 2.62517 1.93525 2.61772 1.92244 1.91854 2.93908 2.94024 2.93327 2.08780 2.95795 2.08900 2.08291 2.09740 2.97248 2.09049 2.09162 2.96719 2.09018 2.09183 2.08810 2.08733 2.08681 2.08673 2.83816 2.71132 2.69703 2.67315 2.63201 2.06736 2.67747 2.06851 2.69704 2.08074 2.09254 2.08086 2.13080 1.87612 1.92988 1.90046 2.14039 2.00372 2.09339 2.09305 2.10724 2.08259 1.91554 1.88993 1.91645 1.89475 1.92051 1.92628 1.87477 1.92127 1.95438 1.92491 1.92094 1.86814 1.86921 1.93576 1.85564 1.99169 1.90398 1.90245 1.88332 1.92264 1.91602 1.93379 1.93587 1.87257 1.87328 1.92349 1.92122 1.93141 1.94052 1.87449 1.93413 1.89189 1.87233 1.94401 1.94151 1.87722 1.94528 1.87627 1.88077 1.94783 1.93482 1.87565 2.11667 2.15858 2.00689 2.18907 2.04517 2.04043 2.22637 1.95582 2.10085 2.12655 2.07637 2.07860 2.13725 2.04796 2.09769 2.08704 2.06771 2.12811 2.12953 2.12106 2.03252 1.82362 1.93597 1.92835 1.91731 1.94655 1.91095 0.37355 -2.74975 2.77349 0.70851 -1.41399 2.86462 -1.23499 0.83085 -1.34615 0.83743 2.90327 0.93642 -1.20190 3.05894 -1.15482 2.99004 0.96769 -1.13695 3.00652 0.98960 0.92063 -1.21908 3.04718 3.13407 0.98471 -1.14755 -0.32853 -2.47790 1.67303 -0.00425 -3.09834 -2.80898 0.38012 3.12974 0.00119 -0.03870 3.11593 0.85443 2.95070 -1.25655 -1.21116 0.88511 2.96104 2.96769 -1.21923 0.85671 -1.12849 3.04158 0.98321 0.93411 -1.17900 3.04581 3.04388 0.93077 -1.12760 0.92190 -1.18262 3.03615 -1.15687 3.02180 0.95738 3.02011 0.91559 -1.14882 0.29105 2.40386 -1.74622 -1.80291 0.30991 2.44301 2.42295 -1.74741 0.38569 0.19453 2.30225 -1.88683 2.30068 -1.87479 0.21931 -1.90474 0.20297 2.29708 0.20470 2.30277 -1.89025 2.30419 -1.88092 0.20924 -1.89736 0.20072 2.29088 0.65105 -2.34590 -2.53934 0.74691 0.19620 -2.96505 -3.08969 0.03225 2.98556 -0.09337 -0.02392 -3.10286 3.11406 -0.00202 -0.01072 -3.12680 -3.12041 -0.00681 -0.04155 3.07205 3.13428 -0.01973 -0.03354 3.09565 -0.01151 -3.14076 -3.12541 0.02853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000516 0.000094 0.009779 0.001940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.276258e-06 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 21 21 21 19 14 16 21 9 12 13 9 14 34 20 37 38 8 10 11 22 9 23 24 25 12 26 27 13 28 29 30 31 32 33 15 16 17 18 19 35 20 36 20 39 40 41 1.8357 1.2771 1.3952 1.4715 1.4975 1.4991 1.503 1.4747 1.3896 1.0242 1.3852 1.0173 1.0153 1.5553 1.5558 1.5522 1.1049 1.5653 1.1054 1.1022 1.1099 1.573 1.1062 1.1069 1.5702 1.1061 1.107 1.105 1.1046 1.1043 1.1042 1.5015 1.4351 1.4271 1.4146 1.3926 1.0941 1.4166 1.0947 1.4277 1.101 1.1074 1.1011 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-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 16 9 9 12 9 9 14 20 20 37 8 8 8 10 10 11 7 7 7 9 9 23 4 4 4 5 5 8 7 7 7 12 12 26 7 7 7 13 13 28 4 4 4 10 10 30 4 4 4 11 11 32 2 2 5 14 14 16 3 3 15 15 15 19 16 16 20 1 1 17 6 6 18 3 3 3 39 39 40 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 12 13 13 14 34 34 37 38 38 10 11 22 11 22 22 9 23 24 23 24 24 5 8 25 8 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 5 15 15 16 17 17 15 18 18 19 35 35 20 36 36 17 20 20 18 19 19 39 40 41 40 41 41 122.0642 107.5078 110.5702 108.911 122.6291 114.7288 119.8959 119.927 120.7391 119.315 109.7508 108.3014 109.7895 108.5741 110.0274 110.3652 107.4279 110.0797 111.9706 110.2765 110.0701 107.0379 107.07 110.9003 106.2803 114.1206 109.1239 109.0381 107.897 110.1607 109.7725 110.8046 110.9175 107.2982 107.3292 110.1959 110.0822 110.6603 111.1894 107.4049 110.8204 108.4084 107.2821 111.3751 111.2241 107.5633 111.4498 107.4945 107.7511 111.6036 110.8559 107.4907 121.2798 123.701 114.9598 125.4236 117.1787 116.9061 127.5565 112.071 120.3654 121.8537 118.9231 119.1279 122.4517 117.318 120.2132 119.6064 118.4554 121.9189 122.037 121.4958 116.4637 104.4733 110.8754 110.5037 109.8842 111.6045 109.4295 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 21 21 16 16 16 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 14 14 14 34 34 34 9 9 34 34 37 37 38 38 10 10 10 11 11 11 22 22 22 8 8 8 11 11 11 22 22 22 8 8 8 10 10 10 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 2 2 5 5 14 14 17 17 14 14 16 16 3 3 15 15 15 15 35 35 16 16 36 36 1 1 17 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 16 16 21 21 21 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 14 14 14 14 20 20 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 15 18 39 40 41 5 8 25 5 8 25 10 30 31 10 30 31 11 32 33 11 32 33 4 8 25 4 8 25 2 15 2 15 18 19 18 19 9 23 24 9 23 24 9 23 24 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 4 5 25 4 5 25 4 5 25 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 16 17 16 17 3 18 3 18 19 35 19 35 20 36 20 36 1 20 1 20 6 19 6 19 6 18 6 21.1751 -157.8467 158.9604 40.6411 -80.8733 164.2063 -70.7038 47.6739 -77.0189 48.0709 166.4486 53.704 -68.8113 175.3004 -66.1316 171.3531 55.4648 -65.1486 172.2627 56.6821 52.7705 -69.8182 174.6011 179.672 56.5534 -65.6914 -19.1637 -142.2823 95.4728 -0.3032 -177.5992 -160.5323 22.1718 179.2848 -0.0064 -2.3097 178.399 49.0346 169.1328 -71.9288 -69.3395 50.7586 169.6971 170.0927 -69.8092 49.1293 -64.6433 174.2811 56.3389 53.562 -67.5136 174.5442 174.4421 53.3665 -64.5757 52.848 -67.7222 173.9943 -66.2716 173.1581 54.8747 173.0569 52.4867 -65.7967 16.5733 137.588 -100.1202 -103.3998 17.6149 139.9067 138.7258 -100.2595 22.0323 11.0813 131.8546 -108.1699 131.7546 -107.4721 12.5034 -109.1836 11.5897 131.5651 11.6855 131.8826 -108.3293 131.9612 -107.8417 11.9463 -108.7613 11.4358 131.2239 37.1976 -134.4798 -145.5802 42.7423 11.2971 -169.7535 -177.0051 1.9443 170.9924 -5.4247 -1.4068 -177.8239 178.3946 -0.1044 -0.7067 -179.2057 -178.799 -0.423 -2.389 175.9869 179.5667 -1.1083 -1.9765 177.3485 -0.6015 -179.9304 -178.9955 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 289.6323999999998 AuxInfo=1/0/N:21,10,11,12,13,8,17,18,7,15,19,20,16,9,14,1,6,5,4,2,3/E:(2,3)(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,15.3,20.1/rA:41ClO1ONNNCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5s8;s7;s7;s4s10;s4s11;s2s5;s14;s3s15;s15;s16;s1s17;s6s18s19;s3;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s17;s18;s6;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.183511 0.000000 5.879741 2.649306 0.000000 6.885946 4.311843 6.394881 0.000000 5.256736 2.319135 4.126631 2.396999 0.000000 3.043121 6.354818 4.793214 8.526963 6.383182 0.000000 8.017160 4.556900 7.141837 2.600960 3.627827 9.645469 0.000000 7.208547 3.022930 5.626465 2.501974 2.476539 8.462169 1.537911 0.000000 6.589648 2.871096 5.135905 1.482885 1.442686 7.822124 2.510012 1.541259 0.000000 8.974033 5.287333 7.799773 2.497900 4.232745 10.556747 1.536981 2.490049 2.847136 0.000000 7.225792 5.153587 7.536580 2.502168 3.667481 9.258590 1.534822 2.478104 2.928193 2.482622 0.000000 8.364423 5.184557 7.425862 1.482122 3.676647 9.955099 2.512202 2.924447 2.397170 1.538270 2.863556 0.000000 6.481061 4.972877 7.075311 1.482341 2.962761 8.550480 2.505838 2.864368 2.433022 2.902073 1.536591 2.397365 0.000000 5.142008 1.228269 2.842041 3.719188 1.387130 5.659076 4.469921 3.051179 2.481079 5.216682 4.714892 4.862587 4.260548 0.000000 3.971509 2.344891 2.398019 4.809421 2.435929 4.173443 5.744178 4.413921 3.797802 6.569986 5.723211 6.107107 5.141896 1.485661 0.000000 4.516994 2.840337 1.362764 6.016059 3.646190 3.697068 6.917081 5.490387 4.911374 7.691699 7.035886 7.235461 6.478687 2.479935 1.380132 0.000000 2.689095 3.514801 3.667020 4.911429 2.815878 3.718230 5.962154 4.869933 4.231326 6.870935 5.578163 6.341209 4.899052 2.458855 1.380898 2.416123 0.000000 4.019601 4.211146 2.377598 7.120313 4.784792 2.415771 8.114585 6.747268 6.140984 8.939730 8.069296 8.422862 7.448598 3.755482 2.390473 1.394807 2.789922 0.000000 1.727498 4.692700 4.152513 6.215314 4.186888 2.447742 7.317811 6.252979 5.612146 8.244353 6.835784 7.668533 6.124608 3.741739 2.391004 2.789856 1.395029 2.416137 0.000000 2.729093 4.970878 3.653091 7.205375 5.001155 1.413276 8.288420 7.071240 6.434171 9.182691 7.982811 8.612305 7.297286 4.245965 2.760412 2.415866 2.416121 1.394820 1.394972 0.000000 6.648202 3.293440 1.426068 6.503319 4.486906 5.504602 7.580636 6.091727 5.349992 7.975437 8.047215 7.420868 7.415878 3.451072 3.239502 2.378282 4.469361 3.213614 4.964570 4.452178 0.000000 8.685172 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8.012141 8.826407 7.097613 4.187866 4.428786 3.555716 2.394992 2.854883 2.289737 4.853688 4.305945 0.000000 8.792442 6.207134 8.368550 2.121752 4.501252 10.587538 3.231878 3.908868 3.362175 2.174686 3.217504 1.097397 2.634723 5.777472 6.921100 8.092409 7.002144 9.211886 8.270710 9.290741 8.326748 4.121579 4.807038 4.436615 3.608304 2.287863 2.911305 4.282292 3.263018 1.746034 0.000000 6.976481 6.021580 8.033295 2.117889 3.917282 9.232809 3.270301 3.883914 3.385473 3.331307 2.168369 2.661918 1.097558 5.260413 6.054780 7.391443 5.689993 8.292305 6.819597 8.043596 8.293768 4.166254 4.290902 4.850324 4.209253 3.484098 4.376740 2.864644 2.283013 3.641129 2.423992 0.000000 5.410281 4.784340 6.632579 2.131752 2.671274 7.604414 3.244447 3.248705 2.716409 3.902242 2.171087 3.367655 1.096606 3.886408 4.492136 5.862544 4.024267 6.697819 5.165993 6.404680 7.078247 4.134710 3.284946 4.320602 3.735009 4.410183 4.813159 2.283899 2.892403 4.220662 3.642428 1.740345 0.000000 4.647765 3.208914 4.578102 2.457951 1.014173 6.072193 4.150908 3.261315 2.104545 4.684837 3.835257 3.900293 2.806970 2.091275 2.595134 3.862645 2.528750 4.789943 3.797259 4.763729 4.879135 5.097765 3.286752 4.037713 2.733542 5.552049 5.227179 3.916127 4.803479 4.245409 4.527110 3.590704 2.268848 0.000000 2.801204 3.819393 4.560187 4.269895 2.542533 4.586323 5.301681 4.424569 3.822418 6.240927 4.710381 5.724900 4.013914 2.688825 2.164987 3.408089 1.086304 3.875708 2.141588 3.392146 5.305891 6.026524 3.912463 5.240267 4.567086 7.027073 6.845198 4.290492 5.649120 6.221941 6.295963 4.754620 3.057178 2.076422 0.000000 4.888065 4.898965 2.607360 8.076690 5.736942 2.640702 9.045193 7.628082 7.042842 9.839478 9.085378 9.331751 8.481767 4.629046 3.376368 2.151445 3.877653 1.087748 3.404408 2.159423 3.277613 9.635620 7.133141 7.808162 7.072251 10.860468 9.983312 8.724288 10.153716 9.330240 10.148178 9.334746 7.761160 5.795796 4.963424 0.000000 2.615860 7.030454 5.696096 8.814713 6.804728 1.011397 9.962125 8.885057 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4.084326 4.555343 2.676108 3.374901 2.094547 6.275002 11.182710 8.602681 9.563140 9.084815 12.410843 11.685426 9.958674 11.335298 10.972828 11.439528 10.056748 8.478965 7.024209 5.496517 2.508944 1.754151 0.000000 7.912026 3.896612 2.046235 7.056598 5.139349 6.689431 8.083585 6.621471 5.881153 8.289440 8.792209 7.825280 8.096759 4.154651 4.119071 3.327761 5.479816 4.286478 6.089394 5.628463 1.100965 8.710134 6.721089 6.282792 5.405292 9.387453 7.933185 9.004698 9.806677 7.378465 8.769685 8.909333 7.764646 5.460531 6.251441 4.208365 7.619602 6.687509 0.000000 6.830583 3.026687 2.133719 5.405690 3.555913 6.237967 6.765946 5.381071 4.378709 6.929159 7.313449 6.275357 6.457838 2.852809 2.964958 2.721594 4.263087 3.927253 5.097722 5.009724 1.107387 7.535045 5.543276 5.277207 3.982615 8.019845 6.735966 7.600030 8.300659 5.883063 7.152952 7.201531 6.137048 3.740932 4.877214 4.271944 7.036959 6.491496 1.807698 0.000000 7.334544 2.173496 2.124274 5.791316 3.851773 6.694165 6.442145 4.941715 4.446091 6.795295 7.235031 6.550494 6.743352 2.774270 3.232015 2.970430 4.655473 4.271770 5.558292 5.445739 1.101076 6.987829 5.012246 4.541127 4.060862 7.895934 6.446045 7.399722 8.266713 6.252811 7.565847 7.664443 6.455583 4.447015 5.234519 4.567854 7.528995 6.905944 1.821313 1.802742 0.000000 0.4593607 0.1489136 0.1198320 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 72890 LenC2= 12441 LenP2D= 39063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.15D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 249 249 249 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1356.64620032226 -1356.00535129525 0.640849027003 -1356.70810127108 -0.702749975823 -1356.98498375246 -0.276882481389 -1357.01885958816 -0.033875835692 -1357.06158618496 -0.042726596805 -1357.06416792866 -0.002581743704 -1357.06458727339 -0.000419344728 -1357.06468003328 -0.000092759885 -1357.06468287850 -0.000002845218 -1357.06486898288 -0.000186104383 -1357.06486900019 -0.000000017313 -1357.06486908738 -0.000000087192 -1357.06486964356 -0.000000556176 -1357.06486971883 -0.000000075268 -1357.06486972062 -0.000000001793 -1357.06486972085 -0.000000000232 -1357.06486972086 -0.000000000009 -1357.06486972091 -0.000000000052 -1357.06486972 19 1.352873312966e+03 -6.889591458814e+03 2.327670697544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70897244e-01 -7.39512393e-01 -9.15444018e-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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008944946 -0.045582223 -0.002465095 0.029805059 0.050764507 0.026621101 -0.006270770 0.022015588 0.022959495 -0.005392642 -0.001889627 -0.009323043 -0.012611684 -0.010374596 0.000495417 0.018097379 0.003130921 0.000665633 -0.003481808 -0.001523115 -0.008505658 0.008454196 0.006026691 0.015228368 0.000950640 0.010743000 -0.000548361 0.011459879 0.004054702 0.008323990 0.005949278 -0.005973977 0.012578739 0.002136395 0.004127157 -0.010751118 -0.003112809 -0.009866596 -0.003762679 -0.011980970 -0.036635006 -0.017538932 0.044644076 -0.002165449 -0.006489928 -0.026984696 -0.003917986 -0.003002843 -0.016058988 -0.018933590 -0.000526652 0.000281868 0.012809308 0.001092994 0.021247647 0.022785103 0.001863276 -0.049222159 -0.013303530 -0.002029082 0.002490537 0.008441026 -0.010223906 0.002061413 0.001142175 0.005034238 -0.005353907 -0.000597181 0.001292668 -0.001896686 0.004435441 0.002491014 0.009050639 0.005357387 -0.005522594 0.006552833 -0.002004930 0.002210615 0.002089168 0.006061744 0.002776436 -0.002215918 -0.001809536 0.006354032 0.005995115 -0.003339898 0.002090060 -0.004797561 0.004029087 -0.003498701 -0.001740448 -0.006686761 -0.003227770 0.002243062 0.000719032 -0.007090739 -0.006976292 0.001073903 -0.001175935 -0.002399707 -0.001453998 -0.006633350 0.004212383 -0.002193854 0.001056138 -0.003601552 0.003068147 0.000278771 -0.002275883 -0.004427661 -0.000184284 -0.002535956 0.001122509 0.000200495 0.001083232 0.003850704 0.003881583 -0.007404738 -0.000887823 -0.008377844 0.006455320 -0.002190795 -0.006616549 0.050764507 0.012596330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1357.10064822647 -1357.10112998020 -0.000481753731 -1357.10110598746 0.000023992749 -1357.10113533543 -0.000029347974 -1357.10104092933 0.000094406103 -1357.10103887362 0.000002055707 -1357.10104184772 -0.000002974097 -1357.10104182381 0.000000023904 -1357.10104200251 -0.000000178698 -1357.10104200737 -0.000000004860 -1357.10104200758 -0.000000000210 -1357.10104200766 -0.000000000081 -1357.10104200762 0.000000000042 -1357.10104201 13 1.351395940226e+03 -6.828027903132e+03 2.297797363760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.707184 -18.785643 -18.725361 -14.018585 -14.017436 -13.996561 -9.997568 -9.973588 -9.969652 -9.961259 -9.957934 -9.932960 -9.921260 -9.921168 -9.919080 -9.917518 -9.903539 -9.903163 -9.893364 -9.891897 -9.886228 -9.186114 -7.011591 -6.998388 -6.997901 -0.961330 -0.937362 -0.870957 -0.858934 -0.820231 -0.791782 -0.759419 -0.719166 -0.696569 -0.678912 -0.677538 -0.666077 -0.623207 -0.588702 -0.571647 -0.562880 -0.557690 -0.542526 -0.517838 -0.493283 -0.485133 -0.478239 -0.458893 -0.448923 -0.437228 -0.431903 -0.430958 -0.421465 -0.399214 -0.392195 -0.388012 -0.385118 -0.366930 -0.362942 -0.361298 -0.356633 -0.349423 -0.345163 -0.339871 -0.337332 -0.333965 -0.332704 -0.325265 -0.304820 -0.301534 -0.291349 -0.290118 -0.277778 -0.269202 -0.267527 -0.262603 -0.252933 -0.213780 -0.199370 -0.194332 -0.181185 -0.174197 -0.053283 -0.036499 -0.020369 0.008572 0.049321 0.059771 0.061434 0.068978 0.088567 0.096027 0.099893 0.107682 0.109575 0.110897 0.113460 0.118851 0.123909 0.124885 0.140476 0.144619 0.147163 0.158796 0.162012 0.167048 0.171102 0.178310 0.184166 0.188456 0.192349 0.199189 0.200491 0.204875 0.214467 0.220015 0.227615 0.232070 0.234977 0.241167 0.246849 0.256272 0.260814 0.264352 0.276248 0.278152 0.283232 0.293202 0.295657 0.299506 0.309352 0.311832 0.319395 0.321345 0.326179 0.334846 0.347690 0.351999 0.354353 0.359048 0.366311 0.367682 0.374698 0.379020 0.388385 0.393587 0.400145 0.405525 0.415020 0.418506 0.421975 0.424243 0.431289 0.434625 0.443347 0.454189 0.465176 0.471125 0.476879 0.486080 0.493633 0.505890 0.507145 0.519484 0.526764 0.533037 0.539553 0.547365 0.569238 0.583962 0.598383 0.623999 0.636956 0.647089 0.656376 0.676524 0.694645 0.697667 0.720567 0.743698 0.745176 0.767479 0.785537 0.813803 0.816163 0.819013 0.825459 0.836346 0.857884 0.877140 0.887667 0.897459 0.908779 0.916722 0.929090 0.942778 0.957187 0.977131 0.988539 0.997869 1.004877 1.008843 1.029040 1.037259 1.052100 1.065290 1.071853 1.088832 1.104106 1.116886 1.123439 1.129915 1.142095 1.162071 1.182669 1.188607 1.190200 1.215860 1.216095 1.240312 1.247165 1.276220 1.286628 1.313778 1.336045 1.372900 1.398609 1.445942 1.450007 1.575890 1.732562 1.757331 1.781428 5.875039 5.910563 5.920773 8.828613 22.280864 22.454925 22.499513 22.538779 22.573265 22.592866 22.599621 22.603995 22.610629 22.668176 22.670101 22.689195 22.692501 22.702964 22.785425 31.483697 31.529853 31.578141 41.563012 41.586717 217.732000 137.016919 29.116472 29.117266 22.046749 22.044399 22.048133 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0.29092 0.49003 0.17108 0.31982 0.18940 -0.99809 0.81189 -0.34542 0.34152 0.70962 -0.59357 -0.04146 -0.34030 0.25318 0.07971 0.34015 0.15172 -0.02454 -0.63501 -0.11224 -0.15663 -0.02258 0.14478 -0.13258 -0.03988 -0.05778 0.13629 0.14271 0.09460 -0.12435 -0.18347 0.16767 0.00510 0.16861 -0.17066 0.02542 0.14778 0.10230 0.10642 0.12555 -0.06854 0.29043 -0.02344 -0.18383 0.03360 0.02390 0.05966 0.16893 0.08019 -0.32979 0.19559 0.04905 0.14698 0.11974 0.12430 0.14260 0.11688 0.00976 0.02541 0.05837 -0.16603 -0.04593 0.15660 0.26817 -0.12474 -0.30318 0.29174 -0.04702 -0.00601 -0.14262 -0.04127 -0.02749 0.24237 0.02438 -0.01434 -0.18458 -0.12611 0.22514 -0.04606 0.01386 0.00563 -0.34265 0.09829 0.34099 -0.29276 0.02196 -0.96922 -0.07140 0.01212 -0.20968 -0.92403 0.21425 -0.20076 0.23978 -0.05766 0.12144 0.22050 0.02391 -0.03264 -0.08356 -0.25814 -0.12247 0.12426 0.35693 0.05564 0.17127 0.15828 -0.45304 -0.97629 1.24242 -1.09657 -1.09970 -0.91634 0.52655 1.05891 0.44782 0.60058 -0.28371 0.42412 0.09497 0.38178 -0.19101 -0.20699 0.02700 0.04957 0.01135 0.01742 -0.00436 -0.02824 0.31301 0.00579 -0.00642 0.00311 0.01770 0.00283 0.00054 -0.08444 -0.16528 0.03271 -0.01572 0.01643 -0.01874 0.00735 0.01073 0.00258 -0.01902 0.03729 -0.01375 -0.01883 -0.00122 -0.00696 0.00425 0.04585 -0.00325 0.00375 1 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74383 1.22403 0.97457 1.01031 1.08434 0.93428 1.80254 1.78231 1.80276 0.22738 0.22900 0.22795 0.91958 0.66180 0.91675 0.96590 0.58648 0.98740 1.13250 0.85920 0.96777 0.88000 1.30073 1.02802 1.05187 0.44256 0.28406 0.33841 1.13229 0.85942 0.94157 0.89712 1.17304 0.99913 1.26561 0.35195 0.20532 0.44636 1.15954 0.83061 0.84299 0.77349 0.95840 0.89454 1.12063 0.15541 0.02075 0.31274 1.15920 0.83103 0.82416 0.75056 0.95218 1.08939 1.06222 0.12432 0.33973 0.29319 1.15902 0.83142 0.81171 0.75247 0.95255 0.98986 1.21678 0.19799 0.21824 0.55598 1.17434 0.81412 0.72019 0.57045 0.86154 0.84994 0.89416 0.05388 0.01058 0.14798 1.17429 0.81418 0.72405 0.63054 0.87558 0.92925 0.85592 0.10352 0.24144 0.11613 1.17442 0.81408 0.73834 0.54551 0.76273 0.89165 0.89517 -0.03820 0.11208 0.13424 1.17431 0.81421 0.72209 0.63332 0.89359 0.91086 0.84674 0.18073 0.20567 0.07339 1.17431 0.81421 0.72209 0.63256 0.90170 0.87283 0.87723 0.19068 0.11320 0.15853 1.17436 0.81416 0.73181 0.62197 0.79916 0.92608 0.89420 0.12132 0.23710 0.15013 1.17435 0.81415 0.73103 0.62486 0.93143 0.81782 0.87198 0.23024 0.10603 0.17192 1.17450 0.81397 0.78462 0.27845 0.89482 0.81532 0.78532 0.08524 0.09083 0.12765 1.17424 0.81394 0.73860 0.46196 0.88625 0.89020 0.86003 -0.10009 -0.17032 0.26765 1.17448 0.81384 0.77247 0.34934 0.95528 0.76353 0.79950 -0.01581 -0.00893 0.18632 1.17436 0.81395 0.74974 0.54893 0.93319 0.91562 0.77162 0.15137 0.07121 0.23378 1.17424 0.81411 0.73901 0.55907 0.91941 0.89477 0.84475 0.25616 0.09273 0.27500 1.17437 0.81394 0.72743 0.74518 0.94151 0.71920 0.90340 0.14656 -0.05056 0.27580 1.17441 0.81404 0.76851 0.27881 0.85105 0.92822 0.78833 -0.16269 -0.29144 0.17202 1.17436 0.81430 0.74959 0.69598 0.83208 0.86473 0.93469 0.12727 0.15516 0.18279 0.51810 0.27298 0.51247 0.26997 0.51386 0.23861 0.51837 0.21800 0.51489 0.27511 0.51507 0.26953 0.51483 0.26894 0.51557 0.27284 0.51707 0.25175 0.51781 0.24819 0.51709 0.25816 0.51780 0.24548 0.48890 0.19079 0.51170 0.21856 0.50941 0.24110 0.48755 0.19168 0.49408 0.19124 0.51438 0.26025 0.51273 0.27821 0.50531 0.20871 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 Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.081206 -0.285112 -0.271822 -0.069104 -0.425985 -0.686013 -0.097185 -0.464887 -0.030023 -0.454902 -0.457339 -0.470292 -0.473803 0.149272 0.177535 0.209980 -0.363758 -0.569236 -0.396842 0.678747 -0.530948 0.208924 0.217566 0.247528 0.263633 0.209995 0.215406 0.216229 0.211587 0.231178 0.233997 0.224745 0.236726 0.320315 0.269737 0.249497 0.320777 0.314674 0.225370 0.209056 0.285985 0.00000 1.78694929e-01 -4.47974257e-01 -7.11390096e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4542 -1.1386 -1.8082 2.1846 -98.1019 -132.2365 -136.8395 2.9565 1.8352 -6.8848 24.2907 -9.8439 -14.4468 2.9565 1.8352 -6.8848 -86.2199 93.6398 14.0003 23.7144 -18.0387 4.9398 29.3183 28.0107 -15.2289 5.8643 -6915.4759 -2468.1230 -548.6423 -17.9780 -42.3962 -277.3432 30.1008 36.0781 69.1453 -1782.8114 -1575.5696 -518.0510 13.6479 11.3144 -100.6419 0 -1357.101042 5.852E-9 1.617E-4 18.0595605,-7.3187016,-10.7408589,2.1980614,1.3644181,-5.1186623 C01 [X(C15H20Cl1N3O2)] 0.1786949 -0.4479743 -0.7113901 @ 0.000037335 -0.000274997 0.000035205 -0.000060635 -0.000453054 -0.000074715 0.000164088 0.000449094 -0.000024191 -0.000074192 0.000098768 -0.000016726 -0.000048507 0.000437177 -0.000054376 -0.000125193 0.000024754 -0.000014682 0.000075612 0.000042006 0.000128763 -0.000063254 0.000044934 -0.000051615 -0.000051245 -0.000216465 -0.000055783 -0.000042407 -0.000012051 -0.000043117 -0.000040259 0.000006141 -0.000004843 0.000023765 0.000013912 0.000082629 0.000099064 0.000028862 0.000031056 0.000568247 0.000229442 -0.000140468 -0.000508702 0.000275557 0.000013363 0.000503596 -0.000405858 0.000107669 0.000284389 -0.000083085 -0.000015874 -0.000111850 0.000156382 -0.000057301 -0.000529791 0.000389624 -0.000044234 0.000345463 -0.000418284 0.000089623 -0.000016822 -0.000377086 -0.000035927 -0.000022983 -0.000021965 -0.000047683 -0.000027907 -0.000023138 0.000043558 -0.000015723 0.000032739 0.000010478 -0.000024062 0.000054386 0.000069330 0.000035537 0.000016829 0.000003874 0.000012841 0.000006109 -0.000001602 0.000012341 -0.000032637 0.000021366 0.000018624 0.000000883 0.000008497 -0.000007990 -0.000008620 -0.000042101 -0.000022009 -0.000023375 -0.000030522 -0.000029993 -0.000042674 0.000007047 -0.000023320 -0.000040720 -0.000003262 -0.000023629 -0.000145623 0.000161403 -0.000095133 -0.000043794 0.000015159 0.000003559 -0.000052285 -0.000017055 0.000022298 -0.000007635 0.000012254 0.000024545 0.000016834 -0.000030289 -0.000003484 0.000115946 -0.000048135 -0.000110207 0.000074318 -0.000059332 -0.000152008 0.000168647 0.000072557 289.6323999999998 AuxInfo=1/0/N:21,10,11,12,13,8,17,18,7,15,19,20,16,9,14,1,6,5,4,2,3/E:(2,3)(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,15.3,20.1/rA:41ClO1ONNNCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5s8;s7;s7;s4s10;s4s11;s2s5;s14;s3s15;s15;s16;s1s17;s6s18s19;s3;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s17;s18;s6;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000057519 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H20ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.6323999999998 0 1 AuxInfo=1/0/N:21,10,11,12,13,8,17,18,7,15,19,20,16,9,14,1,6,5,4,2,3/E:(2,3)(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,15.3,20.1/rA:41ClO1ONNNCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5s8;s7;s7;s4s10;s4s11;s2s5;s14;s3s15;s15;s16;s1s17;s6s18s19;s3;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s17;s18;s6;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11009.inp" -scrdir="/scratch/" chk=000057519-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 000057519 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 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000638 0.000184 0.093655 0.026447 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.691706e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1821.7335088282 258 596 258 82 82 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 41 41 41 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 0 289.6323999999998 AuxInfo=1/0/N:21,10,11,12,13,8,17,18,7,15,19,20,16,9,14,1,6,5,4,2,3/E:(2,3)(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,15.3,20.1/rA:41ClO1ONNNCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5s8;s7;s7;s4s10;s4s11;s2s5;s14;s3s15;s15;s16;s1s17;s6s18s19;s3;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s17;s18;s6;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.309923 0.000000 6.031696 3.235922 0.000000 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7.659062 8.915025 7.899954 10.130490 9.240705 10.321459 8.530253 2.496199 4.358237 3.874844 4.038802 0.000000 9.688069 5.114624 8.054795 3.199914 4.564470 11.003697 2.193360 2.751095 3.097549 1.106856 3.490015 2.223204 3.938470 5.355230 6.810065 7.908632 7.352491 9.226702 8.741666 9.640931 7.158355 2.562038 3.807270 2.682392 2.865075 1.782421 0.000000 6.901999 5.295132 8.081395 3.356290 4.120764 9.074842 2.195035 2.822061 3.565211 3.492244 1.106068 3.916124 2.216851 4.964509 5.861764 7.255353 5.551408 8.143025 6.673964 7.932212 7.939382 2.493347 2.534723 3.774251 4.549931 3.793127 4.350234 0.000000 8.225799 6.324144 9.159659 3.209539 4.897677 10.446209 2.194242 3.489196 3.959413 2.717743 1.106957 3.140646 2.224267 5.995186 7.029924 8.435203 6.815889 9.416481 7.998172 9.267817 8.792846 2.576527 3.738204 4.365634 4.722373 2.568095 3.764923 1.783596 0.000000 8.970885 5.241538 7.555263 2.124730 3.914083 10.280729 3.362307 3.544596 2.709159 2.227615 3.923837 1.104981 3.394367 5.015788 6.253738 7.340196 6.721289 8.590240 8.053160 8.951906 6.628665 4.273239 4.538327 3.881389 2.322092 2.894395 2.380033 4.940944 4.234957 0.000000 8.846141 6.205728 8.627110 2.109781 4.482568 10.638252 3.195334 3.947274 3.367803 2.225381 3.103982 1.104558 2.605789 5.783067 6.892605 8.154286 7.007571 9.275805 8.276335 9.377522 7.913159 4.096018 4.749945 4.620898 3.544198 2.376424 3.024780 4.189464 3.041975 1.782592 0.000000 6.913098 5.976655 8.211202 2.115772 3.899499 9.151676 3.351179 3.895831 3.402364 3.515697 2.227508 2.734276 1.104295 5.229892 5.985961 7.380778 5.627468 8.253899 6.731655 8.017653 7.906102 4.272375 4.147083 4.933012 4.197509 3.790360 4.538722 2.894682 2.385727 3.667394 2.431120 0.000000 5.429564 4.630470 6.795501 2.119058 2.641543 7.576343 3.178969 3.072254 2.654982 3.935314 2.217961 3.390424 1.104216 3.798308 4.428486 5.857275 3.987947 6.681463 5.125473 6.419799 6.699512 4.076580 2.932413 4.154915 3.702086 4.550265 4.783189 2.363374 3.019848 4.219614 3.638224 1.780935 0.000000 5.052045 3.221323 4.645317 2.426356 1.024177 6.272468 4.325524 3.387447 2.118355 4.725719 4.187416 3.835239 2.992492 2.097290 2.611942 3.876043 2.758259 4.868459 4.028581 4.980725 4.445347 5.312844 3.436613 4.081587 2.699897 5.672003 5.142329 4.477993 5.116072 4.047776 4.441524 3.641151 2.511016 0.000000 2.903972 3.786129 4.694685 4.269392 2.588270 4.601179 5.351513 4.377220 3.847236 6.291955 4.875774 5.747941 4.020349 2.671106 2.178052 3.434216 1.094105 3.889939 2.149317 3.446041 5.197177 6.094852 3.766318 5.109769 4.689094 7.152592 6.811111 4.596166 5.854280 6.217907 6.269276 4.679057 3.003622 2.405134 0.000000 4.993004 5.169541 2.462193 8.155982 5.827060 2.712129 9.270325 7.821791 7.192496 9.995642 9.379571 9.444335 8.564489 4.751290 3.445327 2.149597 3.890736 1.094665 3.423934 2.183067 3.882512 9.907487 7.357487 7.924529 7.370286 11.054532 10.054383 9.186127 10.452178 9.419103 10.212494 9.295800 7.746680 5.833146 4.984139 0.000000 2.580949 7.164336 5.692504 8.868883 6.906468 1.017305 10.030061 8.897233 8.348969 10.984627 9.563151 10.353753 8.693344 6.319868 4.869761 4.566526 4.045871 3.365776 2.659890 2.087988 7.000056 10.676370 8.178799 9.393562 8.946641 11.882132 11.397487 9.124430 10.503909 10.652167 10.848656 9.179145 7.637782 6.606017 4.739267 3.723805 0.000000 4.065494 7.023305 4.868574 9.394207 7.212146 1.015264 10.548235 9.247824 8.667691 11.429711 10.322193 10.822435 9.464933 6.369335 4.886823 4.084326 4.555343 2.676108 3.374900 2.094547 6.275002 11.182710 8.602681 9.563139 9.084815 12.410843 11.685425 9.958673 11.335297 10.972827 11.439528 10.056748 8.478965 7.024209 5.496517 2.508944 1.754150 0.000000 7.912026 3.896612 2.046235 7.056597 5.139349 6.689431 8.083585 6.621471 5.881153 8.289439 8.792209 7.825280 8.096759 4.154651 4.119070 3.327760 5.479816 4.286477 6.089393 5.628462 1.100965 8.710134 6.721088 6.282791 5.405292 9.387453 7.933185 9.004698 9.806676 7.378465 8.769686 8.909333 7.764646 5.460531 6.251440 4.208365 7.619602 6.687509 0.000000 6.830583 3.026687 2.133720 5.405689 3.555913 6.237967 6.765946 5.381071 4.378709 6.929158 7.313449 6.275357 6.457838 2.852809 2.964959 2.721594 4.263087 3.927253 5.097722 5.009724 1.107387 7.535045 5.543275 5.277207 3.982615 8.019845 6.735965 7.600029 8.300659 5.883063 7.152952 7.201531 6.137048 3.740932 4.877213 4.271944 7.036959 6.491497 1.807698 0.000000 7.334544 2.173496 2.124274 5.791315 3.851773 6.694165 6.442145 4.941715 4.446091 6.795295 7.235031 6.550494 6.743352 2.774270 3.232015 2.970430 4.655473 4.271770 5.558292 5.445739 1.101076 6.987829 5.012246 4.541126 4.060862 7.895934 6.446045 7.399721 8.266713 6.252811 7.565847 7.664443 6.455583 4.447015 5.234518 4.567854 7.528995 6.905945 1.821313 1.802741 0.000000 C15H20ClN3O2 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 0 289.6323999999998 AuxInfo=1/0/N:21,10,11,12,13,8,17,18,7,15,19,20,16,9,14,1,6,5,4,2,3/E:(2,3)(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,15.3,20.1/rA:41ClO1ONNNCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5s8;s7;s7;s4s10;s4s11;s2s5;s14;s3s15;s15;s16;s1s17;s6s18s19;s3;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s17;s18;s6;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4593607 0.1489136 0.1198320 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= 14535 NPrTT= 72890 LenC2= 12441 LenP2D= 39063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.15D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 249 249 249 249 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1356.72254859134 -1356.06559489479 0.656953696553 -1356.68471861072 -0.619123715938 -1356.99541722028 -0.310698609557 -1357.05694725907 -0.061530038790 -1357.09652492400 -0.039577664928 -1357.10046809750 -0.003943173505 -1357.10109441688 -0.000626319378 -1357.10123399479 -0.000139577905 -1357.10124044861 -0.000006453821 -1357.10092305403 0.000317394581 -1357.10092322795 -0.000000173918 -1357.10092341452 -0.000000186574 -1357.10092370681 -0.000000292294 -1357.10092373890 -0.000000032082 -1357.10092374204 -0.000000003148 -1357.10092374226 -0.000000000212 -1357.10092374226 0.000000000000 -1357.10092374227 -0.000000000011 -1357.10092374 19 1.351396242768e+03 -6.828027787342e+03 2.297797112003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863160. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 4.59D+02 1.45D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.25D+02 2.42D+00. 123 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 5.31D-01 8.78D-02. 123 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 4.39D-04 2.25D-03. 82 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.02D-07 2.76D-05. 9 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.08D-11 4.30D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.82D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 585 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.071 16.373 219.769 -1.410 2.288 124.207 430.427 44.934 427.413 -1.182 25.317 215.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3934.800S 2017-05-23T18:40:26.000+02:00 -100.70720 -18.78564 -18.72537 -14.01858 -14.01743 -13.99655 -9.99756 -9.97359 -9.96965 -9.96126 -9.95793 -9.93296 -9.92126 -9.92117 -9.91907 -9.91753 -9.90355 -9.90316 -9.89336 -9.89189 -9.88623 -9.18613 -7.01161 -6.99841 -6.99792 -0.96133 -0.93736 -0.87095 -0.85893 -0.82022 -0.79178 -0.75942 -0.71917 -0.69657 -0.67891 -0.67754 -0.66608 -0.62321 -0.58870 -0.57165 -0.56288 -0.55769 -0.54253 -0.51784 -0.49328 -0.48513 -0.47824 -0.45888 -0.44892 -0.43722 -0.43190 -0.43095 -0.42147 -0.39921 -0.39220 -0.38801 -0.38512 -0.36693 -0.36294 -0.36130 -0.35664 -0.34943 -0.34517 -0.33987 -0.33733 -0.33397 -0.33270 -0.32526 -0.30482 -0.30154 -0.29135 -0.29012 -0.27778 -0.26920 -0.26753 -0.26260 -0.25294 -0.21378 -0.19937 -0.19433 -0.18119 -0.17419 -0.05328 -0.03650 -0.02037 0.00857 0.04932 0.05977 0.06143 0.06898 0.08857 0.09603 0.09989 0.10768 0.10957 0.11090 0.11346 0.11885 0.12391 0.12489 0.14047 0.14462 0.14717 0.15880 0.16202 0.16705 0.17110 0.17831 0.18417 0.18847 0.19235 0.19918 0.20049 0.20488 0.21446 0.22002 0.22763 0.23207 0.23499 0.24117 0.24686 0.25628 0.26081 0.26435 0.27624 0.27811 0.28322 0.29320 0.29566 0.29949 0.30935 0.31182 0.31938 0.32134 0.32619 0.33485 0.34772 0.35201 0.35437 0.35904 0.36632 0.36768 0.37469 0.37901 0.38840 0.39359 0.40013 0.40552 0.41501 0.41852 0.42198 0.42425 0.43129 0.43464 0.44335 0.45419 0.46519 0.47113 0.47689 0.48608 0.49365 0.50590 0.50713 0.51948 0.52676 0.53304 0.53956 0.54737 0.56923 0.58398 0.59840 0.62401 0.63693 0.64711 0.65638 0.67651 0.69463 0.69762 0.72055 0.74370 0.74518 0.76751 0.78555 0.81382 0.81619 0.81902 0.82548 0.83640 0.85790 0.87714 0.88768 0.89743 0.90879 0.91672 0.92909 0.94278 0.95718 0.97713 0.98854 0.99788 1.00487 1.00884 1.02905 1.03722 1.05208 1.06528 1.07186 1.08884 1.10412 1.11690 1.12344 1.12992 1.14210 1.16206 1.18266 1.18860 1.19021 1.21587 1.21610 1.24033 1.24718 1.27623 1.28662 1.31382 1.33605 1.37289 1.39862 1.44594 1.45001 1.57591 1.73256 1.75731 1.78143 5.87500 5.91057 5.92073 8.82860 22.28086 22.45493 22.49951 22.53878 22.57326 22.59288 22.59962 22.60399 22.61063 22.66818 22.67011 22.68920 22.69250 22.70296 22.78542 31.48370 31.52986 31.57815 41.56301 41.58671 217.73198 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 Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.081266 -0.285111 -0.271836 -0.069017 -0.426161 -0.685986 -0.096394 -0.465254 -0.030133 -0.454998 -0.457698 -0.470339 -0.473701 0.149449 0.177351 0.210047 -0.363640 -0.569334 -0.396608 0.678671 -0.530991 0.208839 0.217608 0.247568 0.263667 0.209968 0.215404 0.216251 0.211614 0.231184 0.234004 0.224737 0.236670 0.320318 0.269715 0.249526 0.320759 0.314668 0.225358 0.209082 0.286008 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 Cl O O N N N C C C C C C C C C C C C C C C -0.081266 -0.285111 -0.271836 -0.069017 -0.105843 -0.050559 0.112445 -0.000077 0.233534 -0.029627 -0.029832 -0.005150 -0.012294 0.149449 0.177351 0.210047 -0.093925 -0.319807 -0.396608 0.678671 0.189458 0.00000 1.42294653e-01 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