Gaussian 09 GINC-KIMIK2133 CBGUSER 000052899 EM64L-G09RevD.01 18-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 188.1411999999999 0 1 AuxInfo=1/0/N:12,15,14,11,8,10,9,6,13,4,5,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3C3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s5;s3s8;s7;s6;s1s9;s11s13;s1;s8;s8;s2;s9;s10;s10;s11;s12;s12;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29675.inp" -scrdir="/scratch/" chk=000052899.chk nprocshared=8 mem=31GB #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 000052899 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 13 15 6 7 18 10 27 28 5 6 8 7 9 12 11 10 16 17 13 19 20 21 14 22 23 24 25 14 26 29 30 31 1.3628 1.426 1.369 1.3768 1.0108 1.459 1.0191 1.0192 1.423 1.3759 1.478 1.3966 1.4091 1.4757 1.3994 1.5415 1.0979 1.0976 1.3996 1.0831 1.0959 1.0965 1.3979 1.0848 1.0948 1.0947 1.0951 1.3935 1.0875 1.0951 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 7 10 10 27 5 5 6 4 4 7 2 2 4 2 2 5 4 4 4 10 10 16 5 5 13 3 3 3 8 8 20 7 7 14 6 6 6 23 23 24 1 1 9 11 11 13 1 1 1 29 29 30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 7 18 18 27 28 28 6 8 8 7 9 9 4 12 12 5 11 11 10 16 17 16 17 17 13 19 19 8 20 21 20 21 21 14 22 22 23 24 25 24 25 25 9 14 14 13 26 26 29 30 31 30 31 31 117.0108 110.18 125.2009 124.6191 109.3699 109.5876 106.3228 107.7208 126.2309 126.0483 107.0654 134.1676 118.767 107.9259 121.0087 131.0655 107.1079 130.2242 122.668 112.4408 109.9386 109.7613 109.2778 109.4693 105.7307 119.1966 116.967 123.8363 112.111 108.7923 108.9324 109.9179 109.9111 107.0344 117.5434 121.4666 120.99 110.3876 110.6513 111.926 108.2119 107.8861 107.6401 119.523 119.6918 120.7852 121.0399 119.047 119.9131 107.1338 111.6145 111.6124 106.8767 106.8753 112.3527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 7 7 18 18 6 6 18 18 27 27 27 28 28 28 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 9 9 4 4 7 7 2 2 2 4 4 4 2 2 5 5 4 4 4 16 16 16 17 17 17 5 5 19 19 7 7 22 22 1 1 9 9 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 15 15 15 6 6 6 6 7 7 7 7 10 10 10 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 12 12 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 9 14 29 30 31 4 12 4 12 5 11 5 11 8 20 21 8 20 21 7 9 7 9 2 12 2 12 10 16 17 10 16 17 2 11 2 11 13 19 13 19 23 24 25 23 24 25 14 22 14 22 3 20 21 3 20 21 3 20 21 1 14 1 14 13 26 13 26 11 26 11 26 0.0062 -179.9984 179.9768 63.3022 -63.3515 -0.0064 179.9921 179.9796 -0.0218 0.0058 -179.9984 -179.9804 0.0155 176.2389 -61.9804 54.3699 60.0513 -178.1679 -61.8176 -0.0009 -179.9973 179.9849 -0.0115 0.0044 -179.9939 -179.9814 0.0202 90.0051 -148.0034 -32.1052 -90.0117 31.9798 147.8781 -0.0029 -179.9991 179.9941 -0.0021 -179.9965 -0.1191 0.0074 179.8848 112.2323 -128.0063 -7.9528 -67.7695 51.9918 172.0454 -179.9968 -0.0029 -0.0016 179.9924 -178.7154 60.1502 -57.4076 58.919 -62.2155 -179.7732 -56.4398 -177.5743 64.868 179.9862 -0.0092 0.1176 -179.8777 -0.0002 179.9956 -179.9941 0.0017 -179.9898 0.0145 0.0056 -179.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6933 LenP2D= 23222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.66D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00228 0.00423 0.00957 0.01345 0.01490 0.01688 0.01951 0.01999 0.02033 0.02040 0.02051 0.02095 0.02107 0.02135 0.02139 0.02152 0.02182 0.02503 0.02831 0.04046 0.04466 0.05537 0.05654 0.07280 0.07357 0.09153 0.09566 0.10471 0.10667 0.12698 0.12911 0.14702 0.15905 0.15989 0.15999 0.16000 0.16000 0.16003 0.16032 0.16075 0.16310 0.16738 0.17771 0.19510 0.22016 0.22343 0.22517 0.23537 0.23894 0.24149 0.24839 0.25184 0.26232 0.28501 0.30047 0.33938 0.33957 0.34085 0.34156 0.34198 0.34238 0.34269 0.34320 0.34349 0.34638 0.34956 0.35135 0.35386 0.35582 0.36080 0.38945 0.39705 0.40610 0.40979 0.43170 0.44338 0.44492 0.45257 0.45446 0.45837 0.46167 0.46994 0.48422 0.50623 0.51338 0.59636 RFO step: Lambda=-7.37510889D-06. 1 2 3 0.00143440 0.00000197 0.00000000 0.00007969 0.00007966 0.00007966 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 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 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 2.67105 2.75882 2.65863 2.64765 1.92285 2.79247 1.93619 1.93805 2.74454 2.65038 2.85169 2.71520 2.69035 2.84427 2.66880 2.93379 2.08908 2.09914 2.66431 2.06777 2.09047 2.11021 2.65544 2.07061 2.09155 2.08683 2.08858 2.70002 2.06734 2.07947 2.09518 2.09527 2.04276 1.91407 2.17742 2.19166 2.00017 1.98577 1.95113 1.86665 2.21043 2.20589 1.87768 2.32036 2.08512 1.89949 2.11216 2.27135 1.86689 2.28631 2.12999 1.97665 1.94334 1.91522 1.87737 1.89116 1.85532 2.06300 2.09626 2.12392 1.92474 1.88918 1.99491 1.89714 1.89470 1.86012 2.05787 2.12651 2.09881 1.94984 1.94235 1.94658 1.87066 1.87569 1.87474 2.17201 1.98828 2.12290 2.10748 2.11688 2.05883 1.83901 1.94570 1.94565 1.91297 1.91295 1.90643 0.00546 -3.13681 3.13951 1.06567 -1.06987 -0.00090 -3.12388 3.13276 0.00979 -0.00053 3.13938 -3.13411 0.00580 -2.95337 -0.88004 1.18962 1.05424 3.12757 -1.08596 -0.00225 -3.13597 -3.12271 0.02675 0.00194 3.12266 3.12247 -0.04000 1.37553 -2.78931 -0.74011 -1.74095 0.37740 2.42660 0.00171 -3.13839 3.13668 -0.00341 3.13345 -0.00529 0.00047 -3.13826 1.86300 -2.32989 -0.23662 -1.25554 0.83475 2.92802 -3.13694 0.00310 0.00275 -3.14039 3.12430 1.05584 -0.96095 0.96926 -1.09920 -3.11599 -1.02974 -3.09821 1.16819 -3.13932 0.00300 -0.00064 -3.14150 0.00076 3.14072 -3.13931 0.00065 3.13855 -0.00146 -0.00371 3.13947 0.00002 0.00001 0.00002 0.00006 0.00001 -0.00015 -0.00003 -0.00004 -0.00002 -0.00019 -0.00009 0.00003 0.00004 0.00008 0.00002 0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00006 0.00005 -0.00005 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00005 -0.00006 0.00002 0.00008 0.00015 -0.00023 -0.00005 0.00003 0.00002 0.00002 0.00023 -0.00025 -0.00001 0.00002 -0.00002 -0.00006 -0.00007 0.00004 0.00008 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00014 -0.00011 -0.00004 -0.00004 -0.00003 0.00008 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00007 0.00000 0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00005 0.00004 0.00005 0.00002 0.00002 0.00000 0.00003 0.00002 -0.00003 -0.00007 -0.00004 -0.00008 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00011 -0.00014 -0.00014 -0.00006 -0.00009 -0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 -0.00002 0.00003 0.00005 0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00018 0.00023 -0.00009 0.00014 0.00000 -0.00104 -0.00027 -0.00025 -0.00001 -0.00015 -0.00024 0.00003 0.00013 0.00019 0.00003 0.00036 0.00011 -0.00006 -0.00003 0.00000 0.00007 0.00010 0.00003 0.00001 -0.00004 0.00021 -0.00011 0.00006 0.00001 0.00007 -0.00006 -0.00006 0.00019 -0.00001 -0.00004 0.00003 0.00000 -0.00008 0.00017 0.00019 0.00051 -0.00082 -0.00017 0.00009 0.00007 -0.00005 0.00076 -0.00073 0.00003 0.00002 -0.00006 -0.00055 -0.00055 0.00025 0.00044 0.00031 0.00015 -0.00003 -0.00009 0.00012 -0.00005 -0.00048 0.00030 0.00004 0.00029 -0.00016 -0.00002 -0.00002 0.00004 -0.00007 0.00004 0.00012 -0.00028 -0.00007 0.00026 0.00010 -0.00005 -0.00005 0.00009 -0.00007 -0.00002 0.00019 -0.00019 -0.00017 0.00004 0.00002 0.00009 -0.00015 -0.00026 -0.00016 -0.00024 -0.00010 -0.00040 0.00079 -0.00117 0.00003 0.00001 0.00005 0.00079 0.00083 0.00093 0.00070 0.00037 -0.00141 -0.00163 -0.00197 -0.00061 -0.00030 0.00087 0.00118 0.00062 -0.00070 -0.00089 -0.00220 0.00225 0.00201 0.00204 0.00403 0.00379 0.00381 0.00037 0.00033 0.00011 0.00008 -0.00019 -0.00026 0.00014 0.00007 0.00860 0.00819 0.00865 0.01006 0.00966 0.01011 -0.00032 -0.00011 -0.00028 -0.00007 -0.00143 -0.00085 -0.00091 -0.00068 -0.00009 -0.00015 -0.00123 -0.00065 -0.00071 -0.00027 -0.00016 -0.00018 -0.00007 0.00026 0.00011 0.00006 -0.00010 0.00005 0.00020 -0.00005 0.00010 -0.00011 -0.00015 0.00018 -0.00016 0.00001 0.00067 0.00013 0.00012 0.00004 0.00013 0.00015 -0.00009 -0.00008 -0.00019 0.00001 -0.00026 -0.00008 0.00009 0.00003 0.00000 -0.00009 -0.00003 0.00000 -0.00002 0.00000 -0.00014 0.00012 -0.00007 0.00000 -0.00002 0.00001 0.00001 -0.00019 0.00002 0.00001 -0.00001 0.00009 0.00016 -0.00034 -0.00022 -0.00101 0.00127 0.00022 -0.00021 0.00000 0.00004 -0.00095 0.00094 -0.00005 0.00002 0.00004 0.00053 0.00060 -0.00032 -0.00036 -0.00036 -0.00015 -0.00001 -0.00011 0.00012 0.00019 0.00055 -0.00022 -0.00013 -0.00042 0.00003 -0.00003 -0.00001 0.00003 0.00011 0.00013 -0.00025 0.00027 0.00003 -0.00030 -0.00010 0.00007 0.00003 -0.00002 -0.00003 0.00005 -0.00022 0.00012 0.00012 -0.00008 -0.00009 0.00013 0.00029 0.00032 -0.00010 0.00007 -0.00027 0.00014 -0.00144 0.00130 -0.00028 0.00024 -0.00002 -0.00093 -0.00119 0.00044 0.00073 0.00101 0.00070 0.00099 0.00127 0.00059 0.00023 -0.00138 -0.00175 -0.00045 0.00128 0.00149 0.00322 -0.00308 -0.00273 -0.00275 -0.00541 -0.00506 -0.00508 -0.00051 -0.00028 -0.00020 0.00003 0.00021 0.00016 -0.00019 -0.00024 -0.00501 -0.00450 -0.00496 -0.00694 -0.00643 -0.00689 0.00047 0.00026 0.00018 -0.00003 0.00110 0.00040 0.00066 0.00025 -0.00045 -0.00019 0.00079 0.00009 0.00035 0.00018 0.00015 0.00024 0.00020 -0.00023 -0.00006 -0.00002 0.00015 0.00003 -0.00013 0.00007 -0.00010 0.00006 0.00009 0.00009 -0.00001 0.00001 -0.00037 -0.00014 -0.00014 0.00003 -0.00003 -0.00009 -0.00006 0.00005 0.00000 0.00005 0.00010 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00007 0.00003 0.00000 -0.00004 0.00007 0.00001 -0.00001 0.00001 0.00004 -0.00005 -0.00005 -0.00001 0.00001 -0.00003 0.00002 0.00054 0.00053 0.00050 -0.00001 -0.00046 0.00049 0.00005 -0.00012 0.00007 -0.00002 -0.00019 0.00021 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00005 0.00007 -0.00005 0.00001 -0.00005 -0.00019 0.00024 0.00014 0.00007 0.00007 -0.00006 -0.00013 -0.00010 -0.00005 -0.00002 0.00007 0.00004 0.00017 -0.00012 -0.00002 -0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00007 -0.00010 0.00003 -0.00002 -0.00006 -0.00004 -0.00004 -0.00007 0.00022 0.00014 0.00007 -0.00026 -0.00017 -0.00037 -0.00026 -0.00064 0.00013 -0.00025 0.00025 0.00003 -0.00014 -0.00036 0.00122 0.00127 0.00123 -0.00055 -0.00050 -0.00054 -0.00001 -0.00008 -0.00049 -0.00056 0.00017 0.00058 0.00062 0.00104 -0.00083 -0.00072 -0.00071 -0.00138 -0.00127 -0.00127 -0.00014 0.00005 -0.00009 0.00011 0.00002 -0.00010 -0.00005 -0.00018 0.00358 0.00370 0.00369 0.00311 0.00323 0.00322 0.00015 0.00015 -0.00010 -0.00010 -0.00033 -0.00046 -0.00024 -0.00042 -0.00055 -0.00033 -0.00045 -0.00058 -0.00035 -0.00008 -0.00001 0.00005 0.00012 0.00004 0.00005 0.00004 0.00005 0.00008 0.00007 0.00002 0.00000 2.67111 2.75891 2.65872 2.64764 1.92286 2.79209 1.93605 1.93791 2.74457 2.65035 2.85160 2.71514 2.69040 2.84428 2.66885 2.93389 2.08910 2.09917 2.66432 2.06777 2.09045 2.11028 2.65546 2.07061 2.09151 2.08690 2.08859 2.70001 2.06735 2.07952 2.09514 2.09523 2.04275 1.91408 2.17739 2.19169 2.00071 1.98630 1.95163 1.86663 2.20997 2.20638 1.87772 2.32025 2.08519 1.89947 2.11197 2.27157 1.86687 2.28634 2.12997 1.97663 1.94338 1.91516 1.87744 1.89111 1.85533 2.06295 2.09607 2.12416 1.92489 1.88926 1.99498 1.89708 1.89458 1.86002 2.05782 2.12648 2.09888 1.94988 1.94252 1.94646 1.87065 1.87565 1.87470 2.17200 1.98830 2.12288 2.10755 2.11678 2.05886 1.83899 1.94563 1.94561 1.91293 1.91288 1.90665 0.00560 -3.13675 3.13925 1.06550 -1.07025 -0.00117 -3.12452 3.13288 0.00954 -0.00028 3.13941 -3.13426 0.00544 -2.95214 -0.87877 1.19085 1.05369 3.12707 -1.08650 -0.00226 -3.13606 -3.12319 0.02620 0.00211 3.12324 3.12309 -0.03896 1.37471 -2.79003 -0.74082 -1.74232 0.37613 2.42533 0.00156 -3.13834 3.13660 -0.00330 3.13347 -0.00539 0.00042 -3.13844 1.86657 -2.32620 -0.23294 -1.25243 0.83799 2.93125 -3.13679 0.00324 0.00266 -3.14049 3.12397 1.05538 -0.96118 0.96884 -1.09975 -3.11632 -1.03019 -3.09878 1.16784 -3.13940 0.00300 -0.00059 -3.14138 0.00079 3.14076 -3.13927 0.00070 3.13863 -0.00139 -0.00369 3.13947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000056 0.007158 0.001434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.014880e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 13 15 6 7 18 10 27 28 5 6 8 7 9 12 11 10 16 17 13 19 20 21 14 22 23 24 25 14 26 29 30 31 1.4135 1.4599 1.4069 1.4011 1.0175 1.4777 1.0246 1.0256 1.4523 1.4025 1.509 1.4368 1.4237 1.5051 1.4123 1.5525 1.1055 1.1108 1.4099 1.0942 1.1062 1.1167 1.4052 1.0957 1.1068 1.1043 1.1052 1.4288 1.094 1.1004 1.1087 1.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 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 13 6 6 7 10 10 27 5 5 6 4 4 7 2 2 4 2 2 5 4 4 4 10 10 16 5 5 13 3 3 3 8 8 20 7 7 14 6 6 6 23 23 24 1 1 9 11 11 13 1 1 1 29 29 30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 7 18 18 27 28 28 6 8 8 7 9 9 4 12 12 5 11 11 10 16 17 16 17 17 13 19 19 8 20 21 20 21 21 14 22 22 23 24 25 24 25 25 9 14 14 13 26 26 29 30 31 30 31 31 117.0414 109.6683 124.7568 125.5731 114.6011 113.7762 111.7914 106.9511 126.6486 126.3882 107.5829 132.947 119.4687 108.8328 121.0177 130.139 106.9648 130.9956 122.0395 113.2537 111.3451 109.7338 107.5653 108.3556 106.3021 118.2011 120.1071 121.6916 110.2797 108.2423 114.3001 108.6982 108.5584 106.5772 117.9074 121.8398 120.2527 111.7176 111.2884 111.5311 107.181 107.4694 107.4145 124.4469 113.9201 121.633 120.7497 121.2881 117.9621 105.3677 111.4802 111.4778 109.6048 109.6039 109.2305 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 7 7 18 18 6 6 18 18 27 27 27 28 28 28 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 9 9 4 4 7 7 2 2 2 4 4 4 2 2 5 5 4 4 4 16 16 16 17 17 17 5 5 19 19 7 7 22 22 1 1 9 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 15 15 15 6 6 6 6 7 7 7 7 10 10 10 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 12 12 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 9 14 29 30 31 4 12 4 12 5 11 5 11 8 20 21 8 20 21 7 9 7 9 2 12 2 12 10 16 17 10 16 17 2 11 2 11 13 19 13 19 23 24 25 23 24 25 14 22 14 22 3 20 21 3 20 21 3 20 21 1 14 1 14 13 26 13 26 11 26 11 0.3128 -179.7262 179.8807 61.0582 -61.2992 -0.0518 -178.985 179.4938 0.5607 -0.0303 179.8734 -179.5714 0.3323 -169.2155 -50.4226 68.1601 60.4034 179.1963 -62.2209 -0.1289 -179.6781 -178.9181 1.5328 0.1112 178.9152 178.9043 -2.2916 78.8123 -159.8156 -42.4051 -99.7488 21.6232 139.0337 0.0978 -179.8165 179.7187 -0.1955 179.5332 -0.3028 0.0269 -179.8092 106.742 -133.493 -13.5574 -71.9372 47.8279 167.7634 -179.7335 0.1774 0.1578 -179.9313 179.0094 60.4951 -55.0582 55.5348 -62.9795 -178.5329 -58.9999 -177.5142 66.9325 -179.8698 0.1721 -0.0365 -179.9946 0.0435 179.9497 -179.869 0.0373 179.8254 -0.0839 -0.2124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 188.1411999999999 AuxInfo=1/0/N:12,15,14,11,8,10,9,6,13,4,5,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3C3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s5;s3s8;s7;s6;s1s9;s11s13;s1;s8;s8;s2;s9;s10;s10;s11;s12;s12;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.482409 0.000000 7.027693 5.855298 0.000000 4.983030 2.219647 3.799112 0.000000 3.666849 2.231000 4.724198 1.422951 0.000000 5.909316 1.369034 4.701338 1.375886 2.260463 0.000000 4.126687 1.376797 5.896107 2.267530 1.396604 2.251729 0.000000 5.601896 3.653843 2.489545 1.477967 2.587506 2.543769 3.702911 0.000000 2.386561 3.557682 5.035505 2.608538 1.409100 3.655285 2.414584 3.283311 0.000000 6.101992 4.466734 1.458991 2.509953 3.435216 3.397018 4.513363 1.541470 3.950801 0.000000 3.667740 2.518381 7.097374 3.611863 2.453285 3.621667 1.399382 4.986741 2.830653 5.729033 0.000000 7.377647 2.476590 4.971373 2.595834 3.716299 1.475696 3.649744 3.216091 5.089682 3.876160 4.957714 0.000000 1.362771 4.121559 6.381543 3.812501 2.422479 4.612652 2.763936 4.662088 1.399571 5.277087 2.429998 6.087798 0.000000 2.383351 3.723014 7.281222 4.193991 2.800366 4.597239 2.391972 5.352556 2.428401 6.024978 1.397891 6.031611 1.393518 0.000000 1.426042 6.208308 6.476196 5.194836 4.109615 6.343636 4.945169 5.433418 2.700603 5.811691 4.807799 7.752883 2.378220 3.667319 0.000000 6.567452 4.005071 2.733586 2.120495 3.412686 2.727886 4.341377 1.097909 4.241205 2.167722 5.686927 2.923880 5.594167 6.191605 6.404373 0.000000 5.143116 4.291828 2.717664 2.118041 2.759065 3.364494 4.050915 1.097610 3.015257 2.169960 5.183541 4.179167 4.395638 5.296794 4.777497 1.750310 0.000000 6.219463 1.010816 6.731363 3.193753 3.205147 2.119298 2.120991 4.584774 4.473418 5.345730 2.864540 2.747220 4.861273 4.219131 7.063627 4.822827 5.267546 0.000000 2.689469 4.361831 4.427559 2.892244 2.131395 4.161116 3.378063 3.047149 1.083096 3.590410 3.912704 5.487102 2.195458 3.431138 2.396209 4.035725 2.503242 5.333513 0.000000 6.792087 4.324113 2.087983 2.769825 3.829720 3.222902 4.641426 2.174397 4.594967 1.095862 5.900047 3.393973 5.847804 6.396507 6.659610 2.515167 3.076406 5.070218 4.433581 0.000000 5.397110 4.564844 2.090258 2.749116 3.231246 3.758988 4.339287 2.174811 3.465483 1.096533 5.381720 4.511972 4.681476 5.499588 5.091400 3.075762 2.535623 5.469118 3.081275 1.762763 0.000000 4.547089 2.857511 8.012538 4.436234 3.436474 4.155045 2.172497 5.874369 3.915407 6.607592 1.084754 5.320718 3.415604 2.166175 5.781797 6.487058 6.158307 2.814960 4.997362 6.655862 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13220 0.85949 0.93771 0.88050 1.17709 0.99093 1.30933 0.35661 0.13095 0.46408 1.15907 0.83112 0.82766 0.70978 0.99299 1.00364 1.15670 0.13812 0.16811 0.45491 1.15941 0.83099 0.84637 0.78716 1.12224 0.92561 1.01277 0.41624 0.16450 0.25528 1.17417 0.81390 0.73780 0.38227 0.89943 0.90466 0.86465 -0.14372 -0.07200 0.20530 1.17423 0.81369 0.75035 0.43573 0.93274 0.91591 0.81460 -0.07347 -0.12558 0.20673 1.17428 0.81397 0.75656 0.28771 0.87519 0.89183 0.83759 -0.04730 0.01527 0.21395 1.17421 0.81388 0.75760 0.27205 0.87851 0.90740 0.85919 -0.06039 0.00544 0.19420 1.17419 0.81415 0.72077 0.67462 0.92742 0.89645 0.88335 0.16102 0.16222 0.13147 1.17421 0.81395 0.73756 0.56385 0.90761 0.93575 0.82944 0.15837 0.20329 0.30601 1.17432 0.81423 0.73549 0.60573 0.90546 0.83244 0.89832 0.21984 0.11096 0.15094 1.17430 0.81413 0.74519 0.52005 0.91183 0.93502 0.79878 0.01617 0.17071 0.25730 1.17411 0.81432 0.72426 0.68926 0.89977 0.92890 0.93971 0.17266 0.22587 0.23136 1.17435 0.81395 0.77410 0.26202 0.84920 0.88747 0.84037 0.03242 -0.14856 0.18515 1.17428 0.81413 0.74530 0.53613 0.94099 0.90080 0.81339 0.13590 0.04561 0.25218 1.17428 0.81430 0.74850 0.67548 0.97242 0.73225 0.96202 0.22822 0.07572 0.17878 0.51586 0.26054 0.51872 0.27995 0.49917 0.20634 0.52137 0.22801 0.52191 0.25782 0.52360 0.26983 0.52046 0.24793 0.51124 0.23703 0.51153 0.23955 0.51431 0.26655 0.51545 0.23839 0.51184 0.22515 0.51144 0.23996 0.51725 0.23560 0.51709 0.26221 0.51729 0.26419 -1.2442 -0.3960 -0.7485 1.5050 -99.1369 -66.7134 -91.6085 9.7015 3.8835 0.0743 -13.3173 19.1062 -5.7889 9.7015 3.8835 0.0743 34.9289 -20.2493 0.9586 18.4488 -36.1769 -11.3974 -2.9998 2.8482 -14.4500 17.6456 -3368.4840 -1413.8622 -194.7792 162.2246 45.3417 37.8728 -7.4238 2.6906 -10.8435 -753.4511 -531.0580 -311.8249 -30.8795 44.8893 -15.3380 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:12,15,14,11,8,10,9,6,13,4,5,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3C3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s5;s3s8;s7;s6;s1s9;s11s13;s1;s8;s8;s2;s9;s10;s10;s11;s12;s12;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.587727 0.000000 7.095319 5.986830 0.000000 5.114636 2.284798 3.842470 0.000000 3.763611 2.280843 4.749297 1.452350 0.000000 6.034002 1.406885 4.814667 1.402520 2.294373 0.000000 4.204364 1.401076 5.983765 2.331209 1.436820 2.295478 0.000000 5.770200 3.749201 2.486800 1.509050 2.646316 2.599134 3.798183 0.000000 2.498022 3.624417 4.995898 2.636979 1.423673 3.701063 2.470611 3.327499 0.000000 6.082870 4.609726 1.477709 2.556825 3.417728 3.546969 4.577759 1.552495 3.839062 0.000000 3.694427 2.559995 7.169625 3.681619 2.492373 3.682585 1.412269 5.085607 2.886720 5.765570 0.000000 7.532192 2.535166 5.135447 2.637063 3.777482 1.505123 3.721765 3.269008 5.159627 4.113282 5.050662 0.000000 1.413458 4.175051 6.349337 3.846935 2.431409 4.657812 2.796797 4.716248 1.409894 5.174402 2.463549 6.161614 0.000000 2.382643 3.771086 7.311136 4.256133 2.832303 4.656395 2.413868 5.442078 2.478366 5.998211 1.405196 6.122089 1.428789 0.000000 1.459906 6.417471 6.619244 5.429032 4.299858 6.576057 5.117276 5.705427 2.877977 5.865323 4.910049 8.018015 2.450607 3.721581 0.000000 6.809518 4.112414 2.670301 2.171124 3.519863 2.774922 4.474020 1.105494 4.351815 2.160618 5.835631 2.917791 5.718005 6.343405 6.753794 0.000000 5.412268 4.381837 2.712425 2.154795 2.867047 3.395344 4.174047 1.110817 3.145705 2.174928 5.321575 4.176609 4.531422 5.450104 5.158590 1.773538 0.000000 6.330964 1.017530 6.878139 3.260752 3.266099 2.155673 2.158028 4.679652 4.556001 5.512312 2.929180 2.799630 4.936717 4.288893 7.274242 4.920404 5.350378 0.000000 2.794111 4.468555 4.389485 2.964364 2.187924 4.251981 3.465294 3.130103 1.094218 3.472948 3.980933 5.600143 2.192271 3.476688 2.580646 4.187022 2.691898 5.450394 0.000000 6.708913 4.465283 2.104946 2.802466 3.776698 3.393285 4.674611 2.176035 4.443954 1.106228 5.899477 3.712256 5.695812 6.319905 6.652836 2.495264 3.083944 5.247178 4.286726 0.000000 5.240752 4.674478 2.188307 2.762259 3.132290 3.889451 4.340093 2.181910 3.226959 1.116674 5.338495 4.751686 4.454274 5.369264 4.992569 3.080035 2.540640 5.612518 2.811343 1.782015 0.000000 4.556658 2.912177 8.117531 4.526280 3.491980 4.237491 2.197229 5.993129 3.982392 6.686209 1.095722 5.437848 3.457183 2.174082 5.866496 6.652622 6.303699 2.896828 5.076609 6.706332 6.307112 0.000000 7.968641 3.192648 5.383715 3.077151 4.265045 2.173304 4.305022 3.474684 5.586356 4.560463 5.620960 1.106799 6.629191 6.649110 8.387084 2.875313 4.202118 3.439142 5.947444 4.332693 5.306596 6.019560 0.000000 7.952670 3.338043 4.529011 2.936687 4.223710 2.166053 4.394642 3.158224 5.519685 3.647035 5.753798 1.104304 6.629648 6.732303 8.306152 2.692483 4.187237 3.677048 5.812335 3.049721 4.414298 6.213206 1.779486 0.000000 8.085192 2.654741 6.135503 3.504957 4.421031 2.169783 4.018528 4.319602 5.841180 5.061697 5.195576 1.105229 6.681236 6.417047 8.718386 4.019014 5.233659 2.502216 6.413800 4.534207 5.618396 5.364726 1.783529 1.780890 0.000000 2.535863 4.716268 8.332516 5.349677 3.925280 5.700922 3.421248 6.524087 3.447231 7.036429 2.183603 7.142791 2.168885 1.093988 3.993203 7.433709 6.490141 5.101781 4.353527 7.355180 6.346076 2.525417 7.670332 7.776713 7.363758 0.000000 7.668725 6.683242 1.024587 4.649710 5.497731 5.547057 6.686295 3.408652 5.695154 2.119903 7.831514 5.801004 6.987593 7.948365 7.147213 3.582573 3.704185 7.541008 5.080852 2.406119 2.604926 8.761252 6.141124 5.070025 6.730423 8.939548 0.000000 6.883857 6.419084 1.025570 4.164834 4.920512 5.295122 6.264042 2.748254 4.942027 2.111257 7.381639 5.742395 6.280033 7.373491 6.240164 3.011428 2.539957 7.362159 4.166768 2.993800 2.559713 8.386900 5.871854 5.266681 6.792567 8.364944 1.697568 0.000000 2.047853 7.430564 7.583063 6.526325 5.367998 7.654182 6.094767 6.790107 3.953244 6.898123 5.728614 9.106286 3.333807 4.430117 1.100409 7.834385 6.209725 8.250384 3.673790 7.687720 5.992196 6.604183 9.474054 9.401209 9.786380 4.459001 8.058596 7.155430 0.000000 2.132138 6.391583 6.330451 5.208081 4.223209 6.414065 5.174335 5.342499 2.861827 5.695369 5.145441 7.800534 2.772157 4.093211 1.108723 6.316596 4.626101 7.286716 2.372365 6.589588 4.973463 6.142247 8.030339 8.116584 8.577917 4.495497 6.962708 5.834811 1.805241 0.000000 2.132145 6.398967 5.919892 5.212353 4.225368 6.420710 5.179706 5.336712 2.861116 5.220545 5.150915 7.813588 2.773869 4.097045 1.108771 6.416055 4.878849 7.296915 2.367901 5.983751 4.255766 6.148827 8.262274 7.960989 8.544017 4.499237 6.334609 5.589058 1.805269 1.807883 0.000000 0.7425492 0.4215174 0.2777649 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6904 LenP2D= 23006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.56D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.420862860048 -650.506874850413 -0.086011990365 -650.681740546878 -0.174865696465 -650.694159501461 -0.012418954583 -650.715098922961 -0.020939421500 -650.716222551253 -0.001123628291 -650.716254261060 -0.000031709807 -650.716267111446 -0.000012850387 -650.716178007669 0.000089103778 -650.716178215246 -0.000000207577 -650.716178251560 -0.000000036315 -650.716178315651 -0.000000064091 -650.716178321264 -0.000000005612 -650.716178321390 -0.000000000126 -650.716178321474 -0.000000000084 -650.716178321474 0.000000000000 -650.716178321 16 6.486024037346e+02 -3.467906416713e+03 1.192581533507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 4160749568 MDV= 4021959506 LenX= 4021959506 LenY= 4021925941 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.89510034e-01 -1.55791193e-01 -2.94482168e-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 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 0.038736044 0.000160341 -0.004222764 0.006590785 -0.030802393 -0.006355733 -0.009552785 0.009130066 0.004796661 -0.004656627 0.017228528 0.006028270 0.009430633 0.016276157 0.001105939 -0.009522963 -0.001661468 -0.001217702 0.015086557 -0.022191574 -0.005449744 -0.008974222 0.006960504 -0.001265694 -0.016479031 0.000203120 0.001737455 0.004066538 -0.003901259 0.000580824 0.000381919 0.000382733 0.000052497 -0.007874686 -0.000242331 0.001030289 -0.030575185 0.013983849 0.005922247 0.013956615 -0.023108862 -0.005613673 0.012288005 0.014603683 0.001390328 -0.006948235 0.001829855 0.001313049 0.003886508 0.006313362 0.003293826 -0.001548579 -0.005937588 -0.000936038 0.002562227 0.007032831 0.001064649 -0.003679809 -0.005437366 -0.002025427 0.013902737 -0.007460162 -0.006445996 0.002852429 -0.006684083 -0.001443415 -0.006009288 -0.000004180 0.005983518 -0.006068098 0.002796990 -0.002213441 -0.000835387 -0.005769526 -0.001451322 0.005594282 0.001242226 -0.000415198 -0.009386444 0.004971532 -0.007683737 0.003260733 0.006234387 0.010750232 0.006674430 -0.000749793 -0.000848146 -0.008126751 0.001583560 0.005280408 -0.009032352 0.003016862 -0.002742160 0.038736044 0.009544075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -650.734092402837 -650.734274642891 -0.000182240054 -650.734272815454 0.000001827437 -650.734275290171 -0.000002474717 -650.734300602058 -0.000025311887 -650.734300763872 -0.000000161814 -650.734300750543 0.000000013330 -650.734300857221 -0.000000106678 -650.734300863032 -0.000000005811 -650.734300863091 -0.000000000059 -650.734300863125 -0.000000000034 -650.734300863126 -0.000000000001 -650.734300863 12 6.474621818348e+02 -3.432334250882e+03 1.175610364528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 4160749568 MDV= 4021959506 LenX= 4021959506 LenY= 4021925941 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.775570 -14.031070 -13.965634 -9.945222 -9.939575 -9.931075 -9.922643 -9.912049 -9.901639 -9.899139 -9.893215 -9.889902 -9.888304 -9.888144 -9.884828 -0.949931 -0.886381 -0.790299 -0.754188 -0.718411 -0.684398 -0.661909 -0.653786 -0.631196 -0.601224 -0.553027 -0.532928 -0.524300 -0.491961 -0.473797 -0.453422 -0.430809 -0.421236 -0.410491 -0.399692 -0.397451 -0.389779 -0.380091 -0.370924 -0.362384 -0.355990 -0.347306 -0.340478 -0.334411 -0.324215 -0.313319 -0.302895 -0.297029 -0.286987 -0.265573 -0.241431 -0.231150 -0.171924 -0.166481 -0.161115 -0.031806 0.008808 0.033311 0.054465 0.060010 0.069984 0.085627 0.094491 0.104714 0.116482 0.122617 0.127523 0.134591 0.145938 0.151809 0.154401 0.159920 0.166439 0.172254 0.176186 0.184780 0.194644 0.196751 0.200216 0.205643 0.209451 0.215996 0.232808 0.239360 0.243120 0.253945 0.272661 0.277178 0.282159 0.289924 0.294867 0.303189 0.305595 0.314890 0.322505 0.333304 0.341972 0.351746 0.359297 0.363164 0.371580 0.380300 0.388687 0.397098 0.401920 0.413790 0.419465 0.424032 0.440183 0.449019 0.458163 0.463292 0.481609 0.488329 0.495293 0.509559 0.527237 0.538868 0.563985 0.566506 0.587937 0.598893 0.602685 0.615696 0.639960 0.662597 0.673082 0.711568 0.729538 0.754955 0.778176 0.800735 0.815182 0.835059 0.864048 0.870772 0.894186 0.916976 0.935496 0.948281 0.960084 0.977378 0.985738 0.993409 1.027376 1.039524 1.059711 1.073576 1.074889 1.077316 1.084837 1.101723 1.118331 1.128800 1.145553 1.172177 1.194873 1.199212 1.234205 1.271509 1.305112 1.344560 1.351419 1.445847 1.466898 1.479543 1.813537 22.325152 22.510230 22.524215 22.573548 22.583622 22.605238 22.636701 22.671326 22.682136 22.733364 22.772320 22.829439 31.470587 31.520376 41.577884 29.116619 22.045098 22.050196 15.957064 15.958404 15.956347 15.953720 15.960081 15.956095 15.955448 15.952411 15.953656 15.955199 15.956867 15.954075 2.533687 1.811570 1.768663 1.586935 1.597433 1.544949 1.632461 1.589072 1.546027 1.663936 1.468676 1.618322 1.579512 1.400856 1.285300 1.643152 1.317948 1.398689 1.225736 1.141724 1.233445 1.044133 1.258545 1.251903 1.204435 1.351561 1.064690 1.530102 1.400450 1.425572 1.273273 1.307919 1.408816 1.444073 2.000215 1.623746 1.210734 1.487778 1.637306 1.536467 1.477521 1.737456 1.580746 1.665677 1.388312 1.202009 1.083034 1.099312 1.202971 1.283946 1.379699 1.283710 1.278310 1.256902 1.304989 1.370781 1.145840 1.209127 1.398598 1.181362 1.423737 1.563184 1.475600 1.312294 1.320385 1.545310 1.749824 1.096370 1.467148 1.186150 1.320225 1.174752 1.533889 1.726451 1.436310 1.384328 1.964882 1.847661 1.565207 1.606518 1.723766 1.609300 1.418683 1.555580 1.717621 1.844157 1.719381 2.229972 1.675620 1.956954 1.940726 2.258077 2.256765 1.989570 2.302604 2.353906 1.643533 1.646714 2.138393 1.879483 2.271648 1.870785 2.032749 1.834184 2.295175 2.034840 2.295751 2.260878 2.289082 2.983667 2.348073 2.216416 2.579177 2.869643 2.326489 2.473531 2.753959 2.738761 2.897621 2.576761 2.608634 2.747616 2.996568 2.944270 2.792670 3.126091 2.872996 2.777395 2.760055 2.780689 2.871980 2.504438 2.814264 2.809631 2.626733 2.648552 2.702781 2.659473 2.784043 2.870953 2.883785 2.756442 2.802325 2.753337 3.003721 2.663902 3.097584 2.826124 2.945184 3.060019 3.807985 5.377460 57.409208 57.412467 57.390675 57.410091 57.404133 57.405645 57.392430 57.392757 57.394970 57.400474 57.392297 57.385613 80.073692 80.072363 105.841121 6.474621818348D+02 PT2229.800S 2017-05-18T04:17:52.000+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 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 -0.238881 -0.442101 -0.520581 0.233534 0.155065 0.180951 0.197906 -0.545646 -0.630044 -0.447734 -0.343477 -0.800227 0.329522 -0.358707 -0.561979 0.223600 0.201329 0.294483 0.250617 0.220275 0.206570 0.231604 0.251725 0.248919 0.219139 0.246161 0.263006 0.248601 0.247144 0.220708 0.218520 0.00000 -9.93108 -9.92264 -9.91205 -9.90164 -9.89914 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77557 -14.03107 -13.96563 -9.94522 -9.93957 -9.93108 -9.92264 -9.91205 -9.90164 -9.89914 -9.89322 -9.88990 -9.88830 -9.88814 -9.88483 -0.94993 -0.88638 -0.79030 -0.75419 -0.71841 -0.68440 -0.66191 -0.65379 -0.63120 -0.60122 -0.55303 -0.53293 -0.52430 -0.49196 -0.47380 -0.45342 -0.43081 -0.42124 -0.41049 -0.39969 -0.39745 -0.38978 -0.38009 -0.37092 -0.36238 -0.35599 -0.34731 -0.34048 -0.33441 -0.32422 -0.31332 -0.30289 -0.29703 -0.28699 -0.26557 -0.24143 -0.23115 -0.17192 -0.16648 -0.16111 -0.03181 0.00881 0.03331 0.05446 0.06001 0.06998 0.08563 0.09449 0.10471 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0.000069558 -0.000003794 0.000012435 0.000037315 -0.000015937 -0.000064240 0.000015388 0.000008266 -0.000007152 0.000016012 -0.000011186 -0.000011545 0.000018852 -0.000010326 -0.000006884 188.1411999999999 AuxInfo=1/0/N:12,15,14,11,8,10,9,6,13,4,5,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3C3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s5;s3s8;s7;s6;s1s9;s11s13;s1;s8;s8;s2;s9;s10;s10;s11;s12;s12;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000052899 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:12,15,14,11,8,10,9,6,13,4,5,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3C3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s5;s3s8;s7;s6;s1s9;s11s13;s1;s8;s8;s2;s9;s10;s10;s11;s12;s12;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16733.inp" -scrdir="/scratch/" chk=000052899-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 000052899 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000268 0.000063 0.153040 0.031090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.952554e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.5273994759 182 424 182 55 55 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 31 31 31 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 0 188.1411999999999 AuxInfo=1/0/N:12,15,14,11,8,10,9,6,13,4,5,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3C3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s5;s3s8;s7;s6;s1s9;s11s13;s1;s8;s8;s2;s9;s10;s10;s11;s12;s12;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.587728 0.000000 7.095319 5.986830 0.000000 5.114636 2.284798 3.842471 0.000000 3.763611 2.280843 4.749297 1.452350 0.000000 6.034002 1.406885 4.814667 1.402520 2.294373 0.000000 4.204364 1.401077 5.983765 2.331208 1.436819 2.295478 0.000000 5.770200 3.749201 2.486800 1.509050 2.646316 2.599134 3.798183 0.000000 2.498023 3.624417 4.995898 2.636979 1.423673 3.701063 2.470610 3.327499 0.000000 6.082870 4.609725 1.477709 2.556825 3.417728 3.546969 4.577758 1.552495 3.839062 0.000000 3.694427 2.559995 7.169625 3.681618 2.492372 3.682585 1.412268 5.085606 2.886720 5.765569 0.000000 7.532193 2.535166 5.135448 2.637064 3.777483 1.505124 3.721766 3.269009 5.159627 4.113282 5.050662 0.000000 1.413458 4.175051 6.349337 3.846935 2.431408 4.657811 2.796797 4.716247 1.409894 5.174401 2.463549 6.161614 0.000000 2.382642 3.771086 7.311136 4.256132 2.832302 4.656395 2.413868 5.442077 2.478366 5.998211 1.405197 6.122089 1.428789 0.000000 1.459907 6.417472 6.619244 5.429031 4.299858 6.576057 5.117275 5.705427 2.877977 5.865322 4.910049 8.018015 2.450607 3.721581 0.000000 6.809518 4.112415 2.670301 2.171124 3.519863 2.774922 4.474020 1.105494 4.351815 2.160618 5.835630 2.917792 5.718004 6.343404 6.753794 0.000000 5.412268 4.381837 2.712425 2.154795 2.867047 3.395344 4.174046 1.110817 3.145704 2.174929 5.321574 4.176610 4.531422 5.450103 5.158589 1.773538 0.000000 6.330964 1.017530 6.878139 3.260752 3.266099 2.155673 2.158029 4.679652 4.556001 5.512312 2.929180 2.799630 4.936717 4.288894 7.274243 4.920404 5.350379 0.000000 2.794111 4.468555 4.389485 2.964363 2.187923 4.251981 3.465293 3.130103 1.094218 3.472948 3.980932 5.600144 2.192271 3.476687 2.580645 4.187021 2.691898 5.450394 0.000000 6.708913 4.465283 2.104945 2.802466 3.776698 3.393284 4.674611 2.176035 4.443954 1.106228 5.899476 3.712256 5.695811 6.319905 6.652836 2.495263 3.083944 5.247179 4.286726 0.000000 5.240752 4.674477 2.188307 2.762259 3.132290 3.889450 4.340092 2.181909 3.226958 1.116674 5.338494 4.751686 4.454273 5.369264 4.992568 3.080034 2.540639 5.612518 2.811342 1.782015 0.000000 4.556657 2.912178 8.117531 4.526280 3.491980 4.237491 2.197230 5.993130 3.982392 6.686209 1.095722 5.437849 3.457183 2.174082 5.866496 6.652622 6.303699 2.896829 5.076609 6.706332 6.307112 0.000000 7.968641 3.192648 5.383715 3.077151 4.265044 2.173304 4.305021 3.474684 5.586355 4.560463 5.620959 1.106799 6.629190 6.649109 8.387084 2.875314 4.202118 3.439141 5.947443 4.332693 5.306596 6.019560 0.000000 7.952670 3.338043 4.529011 2.936687 4.223710 2.166052 4.394642 3.158223 5.519684 3.647034 5.753798 1.104304 6.629647 6.732303 8.306151 2.692483 4.187237 3.677048 5.812335 3.049720 4.414297 6.213207 1.779486 0.000000 8.085191 2.654740 6.135503 3.504957 4.421031 2.169783 4.018528 4.319602 5.841179 5.061697 5.195575 1.105228 6.681236 6.417047 8.718385 4.019014 5.233659 2.502216 6.413799 4.534207 5.618395 5.364726 1.783529 1.780890 0.000000 2.535863 4.716268 8.332516 5.349677 3.925280 5.700923 3.421248 6.524087 3.447231 7.036429 2.183603 7.142792 2.168885 1.093988 3.993203 7.433709 6.490141 5.101781 4.353527 7.355180 6.346075 2.525417 7.670332 7.776712 7.363758 0.000000 7.668726 6.683242 1.024587 4.649710 5.497732 5.547057 6.686295 3.408652 5.695154 2.119903 7.831513 5.801004 6.987593 7.948366 7.147213 3.582572 3.704185 7.541008 5.080852 2.406119 2.604927 8.761252 6.141123 5.070025 6.730423 8.939548 0.000000 6.883858 6.419085 1.025571 4.164834 4.920512 5.295122 6.264042 2.748254 4.942027 2.111258 7.381639 5.742396 6.280033 7.373491 6.240164 3.011427 2.539956 7.362159 4.166768 2.993800 2.559713 8.386901 5.871854 5.266681 6.792567 8.364944 1.697568 0.000000 2.047854 7.430565 7.583063 6.526325 5.367998 7.654183 6.094768 6.790107 3.953245 6.898124 5.728615 9.106287 3.333807 4.430117 1.100409 7.834385 6.209725 8.250385 3.673791 7.687720 5.992196 6.604183 9.474055 9.401209 9.786380 4.459001 8.058597 7.155431 0.000000 2.132138 6.391584 6.330451 5.208080 4.223209 6.414065 5.174335 5.342499 2.861827 5.695369 5.145441 7.800534 2.772157 4.093210 1.108723 6.316596 4.626101 7.286716 2.372366 6.589588 4.973462 6.142247 8.030339 8.116583 8.577917 4.495497 6.962709 5.834811 1.805241 0.000000 2.132146 6.398967 5.919892 5.212352 4.225367 6.420710 5.179705 5.336711 2.861116 5.220544 5.150915 7.813588 2.773869 4.097045 1.108771 6.416054 4.878848 7.296915 2.367900 5.983750 4.255766 6.148827 8.262274 7.960988 8.544017 4.499237 6.334609 5.589058 1.805270 1.807883 0.000000 C12H16N2O 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 0 188.1411999999999 AuxInfo=1/0/N:12,15,14,11,8,10,9,6,13,4,5,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3C3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s5;s3s8;s7;s6;s1s9;s11s13;s1;s8;s8;s2;s9;s10;s10;s11;s12;s12;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7425492 0.4215174 0.2777649 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= 7503 NPrTT= 38038 LenC2= 6904 LenP2D= 23006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.56D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.462739984857 -650.536265063950 -0.073525079092 -650.696548137281 -0.160283073331 -650.710141620211 -0.013593482930 -650.732991587975 -0.022849967764 -650.734276583398 -0.001284995424 -650.734316694761 -0.000040111363 -650.734331643963 -0.000014949202 -650.734314460817 0.000017183146 -650.734314568121 -0.000000107304 -650.734314687301 -0.000000119179 -650.734314811598 -0.000000124297 -650.734314821884 -0.000000010286 -650.734314822326 -0.000000000442 -650.734314822394 -0.000000000068 -650.734314822391 0.000000000004 -650.734314822 16 6.474620543104e+02 -3.432333918566e+03 1.175610149958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742818. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 4.48D+02 1.32D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 1.37D+02 1.65D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 7.07D-01 6.72D-02. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 2.94D-04 1.64D-03. 55 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 3.01D-08 1.66D-05. 6 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 2.13D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 1.11D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 435 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.423 10.712 164.904 -5.952 8.223 85.569 378.262 28.256 302.007 -17.604 26.172 138.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1683.900S 2017-05-18T04:25:39.000+02:00 -18.77557 -14.03107 -13.96563 -9.94523 -9.93957 -9.93108 -9.92265 -9.91205 -9.90164 -9.89914 -9.89322 -9.88991 -9.88831 -9.88815 -9.88483 -0.94993 -0.88638 -0.79030 -0.75419 -0.71841 -0.68440 -0.66191 -0.65379 -0.63120 -0.60123 -0.55303 -0.53293 -0.52430 -0.49196 -0.47380 -0.45342 -0.43081 -0.42124 -0.41049 -0.39969 -0.39745 -0.38978 -0.38009 -0.37092 -0.36238 -0.35599 -0.34731 -0.34048 -0.33441 -0.32422 -0.31332 -0.30290 -0.29703 -0.28699 -0.26558 -0.24143 -0.23115 -0.17193 -0.16648 -0.16112 -0.03181 0.00880 0.03331 0.05446 0.06001 0.06998 0.08562 0.09449 0.10471 0.11648 0.12261 0.12752 0.13459 0.14594 0.15181 0.15440 0.15992 0.16644 0.17225 0.17619 0.18478 0.19464 0.19675 0.20021 0.20564 0.20945 0.21599 0.23281 0.23935 0.24312 0.25394 0.27265 0.27717 0.28215 0.28991 0.29484 0.30318 0.30559 0.31488 0.32249 0.33331 0.34195 0.35173 0.35929 0.36316 0.37157 0.38029 0.38868 0.39708 0.40191 0.41377 0.41946 0.42402 0.44016 0.44902 0.45815 0.46328 0.48159 0.48831 0.49529 0.50955 0.52723 0.53885 0.56398 0.56649 0.58792 0.59889 0.60268 0.61571 0.63995 0.66259 0.67308 0.71156 0.72954 0.75495 0.77817 0.80073 0.81518 0.83507 0.86404 0.87077 0.89418 0.91698 0.93549 0.94828 0.96009 0.97738 0.98574 0.99341 1.02736 1.03952 1.05971 1.07357 1.07489 1.07731 1.08483 1.10172 1.11832 1.12879 1.14555 1.17217 1.19487 1.19921 1.23421 1.27150 1.30511 1.34456 1.35141 1.44585 1.46689 1.47954 1.81353 22.32515 22.51022 22.52422 22.57354 22.58362 22.60523 22.63670 22.67132 22.68213 22.73336 22.77231 22.82943 31.47059 31.52038 41.57788 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 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 -0.273055 -0.469960 -0.571530 0.223769 0.161857 0.184170 0.202218 -0.539210 -0.575342 -0.397969 -0.330703 -0.800240 0.306213 -0.353289 -0.536852 0.229696 0.197907 0.294664 0.242383 0.213978 0.202152 0.227047 0.248139 0.247263 0.216611 0.244868 0.274447 0.259383 0.240271 0.216120 0.214996 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 O N N C C C C C C C C C C C C -0.273055 -0.175296 -0.037699 0.223769 0.161857 0.184170 0.202218 -0.111607 -0.332959 0.018160 -0.103655 -0.088228 0.306213 -0.108421 0.134535 0.00000 -6.68344506e-01 8.59412780e-03 -1.68635001e-01 2.03422939e+02 1.07117097e+01 1.64904059e+02 -5.95228843e+00 8.22284702e+00 8.55690636e+01 -99.0032 -4.7463 0.0002 0.0004 0.0005 1.0135 7.0885 36.4340 61.7378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -98.9912 36.3867 61.7346 88.3338 91.9296 115.8548 161.8748 195.6289 208.0651 213.9226 250.0553 257.1767 266.2947 342.6848 364.8461 394.9623 410.2963 430.6208 467.8627 484.3775 532.4361 566.7720 595.0865 608.3210 639.7352 670.4919 708.6575 749.6819 781.3600 798.7756 809.6984 838.4612 853.0295 928.5157 929.4746 948.1469 981.4264 997.4628 1034.3462 1050.3685 1087.2158 1105.0113 1114.5175 1127.7797 1148.7842 1157.6596 1194.3603 1226.4499 1241.0883 1251.2666 1285.6390 1302.4014 1308.9196 1321.8746 1376.7151 1401.8342 1416.3038 1426.6552 1444.3651 1460.3254 1462.5391 1467.3869 1471.8997 1477.1318 1479.8779 1484.5390 1492.3406 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