Gaussian 09 GINC-KIMIK2029 CBGUSER 000052426 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.1788999999998 0 1 AuxInfo=1/0/N:20,21,10,12,11,13,14,16,15,17,18,19,6,7,8,9,22,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s3s6;s4s7;s18;s19;s1s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5961.inp" -scrdir="/scratch/" chk=000052426.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 000052426 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 19 20 20 20 21 21 21 8 22 9 22 18 19 22 10 12 18 11 13 19 14 16 15 17 14 23 15 24 16 25 17 26 27 28 29 30 20 21 31 32 33 34 35 36 1.361 1.4033 1.3971 1.3887 1.2471 1.2472 1.2253 1.3949 1.3949 1.4544 1.3949 1.3949 1.4543 1.3948 1.3949 1.3771 1.3772 1.3949 1.0855 1.395 1.0855 1.3949 1.0867 1.3949 1.0868 1.0867 1.0855 1.0867 1.0855 1.5248 1.5248 1.093 1.0931 1.0947 1.0931 1.0931 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 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 8 9 10 10 12 11 11 13 1 1 14 2 2 15 6 6 14 7 7 15 6 6 16 7 7 17 8 8 10 9 9 11 8 8 12 9 9 13 3 3 6 4 4 7 18 18 18 31 31 32 19 19 19 34 34 35 1 1 2 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 12 18 18 13 19 19 14 16 16 15 17 17 14 23 23 15 24 24 16 25 25 17 26 26 10 27 27 11 28 28 12 29 29 13 30 30 6 20 20 7 21 21 31 32 33 32 33 33 34 35 36 35 36 36 2 5 5 114.3547 112.9988 120.0014 120.0256 119.973 119.9894 120.028 119.9826 119.995 120.0098 119.9952 118.6873 118.7047 122.608 120.0032 122.4011 117.5957 120.0127 122.4053 117.582 119.9913 121.3836 118.6251 120.002 121.3769 118.621 119.9993 120.3456 119.6551 118.6867 121.2716 120.0417 120.0096 120.3532 119.6372 118.7012 121.2784 120.0204 121.4608 118.2747 120.2645 121.4577 118.2747 120.2676 110.2463 110.2412 109.0745 111.2454 107.9769 107.9756 110.2405 110.2402 109.0772 111.2468 107.9814 107.9739 108.7152 124.9608 126.324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 8 8 22 22 9 9 12 12 18 18 10 10 18 18 10 10 12 12 13 13 19 19 11 11 19 19 11 11 13 13 1 1 16 16 1 1 14 14 2 2 17 17 2 2 15 15 6 6 23 23 7 7 24 24 6 6 25 25 7 7 26 26 3 3 3 6 6 6 4 4 4 7 7 7 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 8 8 22 22 9 9 22 22 10 10 10 10 12 12 12 12 18 18 18 18 11 11 11 11 13 13 13 13 19 19 19 19 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 14 16 2 5 15 17 1 5 14 23 14 23 16 25 16 25 3 20 3 20 15 24 15 24 17 26 17 26 4 21 4 21 10 27 10 27 12 29 12 29 11 28 11 28 13 30 13 30 8 27 8 27 9 28 9 28 8 29 8 29 9 30 9 30 31 32 33 31 32 33 34 35 36 34 35 36 89.9954 -90.0089 -179.9516 0.0064 89.9951 -90.0046 179.9638 0.0065 0.0147 179.9959 -179.9761 0.0051 -0.0041 179.9985 179.9867 -0.0107 179.9747 0.0024 -0.0161 -179.9884 0.0154 179.9946 -179.976 0.0032 -0.0072 -179.9919 179.9841 -0.0006 179.969 0.0013 -0.0224 -179.99 179.9916 0.0228 -0.0041 -179.9729 -179.981 -0.0197 0.0147 179.976 179.9949 0.0404 -0.0054 -179.9599 -179.9869 -0.0363 0.0134 179.964 -0.0106 179.9585 -179.9927 -0.0236 -0.0091 179.9459 -179.9893 -0.0342 -0.0106 -179.9722 179.9869 0.0253 -0.0069 -179.9581 179.9782 0.027 -118.3554 118.4381 0.0437 61.6178 -61.5887 -179.9832 -118.3477 118.4486 0.0551 61.621 -61.5827 -179.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 9989 LenP2D= 31563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.51D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00265 0.00338 0.00423 0.00691 0.01342 0.01456 0.01714 0.01908 0.01918 0.02107 0.02114 0.02144 0.02155 0.02156 0.02157 0.02162 0.02178 0.02185 0.02192 0.02229 0.02248 0.02263 0.02308 0.02400 0.02600 0.03047 0.03518 0.06167 0.07083 0.07200 0.07263 0.09951 0.12725 0.15209 0.15367 0.15820 0.15970 0.15996 0.16001 0.16003 0.16007 0.16023 0.16049 0.16063 0.16121 0.16234 0.18025 0.21808 0.21896 0.22506 0.23148 0.23463 0.24254 0.24501 0.24896 0.24965 0.25002 0.25023 0.25069 0.25203 0.25525 0.27430 0.29172 0.29919 0.34245 0.34290 0.34322 0.34442 0.34457 0.34459 0.34612 0.35141 0.35173 0.35190 0.35223 0.35307 0.35352 0.35367 0.35832 0.37310 0.37945 0.40577 0.41128 0.42350 0.42496 0.43023 0.43582 0.45103 0.46257 0.46424 0.46527 0.46589 0.46940 0.47791 0.48449 0.49862 0.62383 0.67401 0.82916 0.84296 0.91517 RFO step: Lambda=-6.75438254D-09. 1 2 0.00033375 0.00000016 0.00000005 0.00000003 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 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 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 2.70140 2.62114 2.70141 2.62112 2.39292 2.39290 2.35413 2.68027 2.68935 2.84224 2.68029 2.68932 2.84226 2.67071 2.67281 2.67070 2.67279 2.66750 2.06877 2.66748 2.06876 2.65072 2.06839 2.65075 2.06840 2.06016 2.06017 2.06644 2.06644 2.88187 2.88190 2.09016 2.09012 2.07916 2.09015 2.09009 2.07916 2.16180 2.16181 2.07272 2.14236 2.06810 2.07272 2.14233 2.06814 2.19427 1.96428 2.12464 2.19419 1.96434 2.12465 2.12169 2.09836 2.06314 2.12168 2.09838 2.06313 2.10625 2.06263 2.11430 2.10627 2.06263 2.11429 2.06051 2.11125 2.11143 2.06052 2.11129 2.11138 2.08056 2.07602 2.12661 2.08053 2.07607 2.12659 2.10130 2.10597 2.07592 2.10133 2.10599 2.07586 1.93920 1.93914 1.90235 1.87552 1.90346 1.90353 1.93929 1.93892 1.90240 1.87553 1.90342 1.90364 1.81546 2.23383 2.23390 -0.00634 3.13668 3.13849 -0.00317 -0.00564 3.13719 3.13851 -0.00301 0.00009 -3.14149 -3.14097 0.00063 -0.00015 -3.14147 3.14093 -0.00039 -3.14087 0.00110 0.00126 -3.13996 -0.00003 3.14147 -3.14123 0.00027 0.00019 -3.14126 3.14140 -0.00005 3.13962 -0.00224 -0.00158 3.13974 -3.14023 0.00178 -0.00019 -3.14137 3.14036 -0.00124 0.00013 -3.14147 -3.14008 0.00183 0.00017 -3.14110 3.14040 -0.00125 -0.00002 3.14153 0.00008 3.14126 -3.14153 -0.00034 -0.00014 3.14113 3.14154 -0.00038 0.00004 -3.14154 3.14135 -0.00023 -0.00016 3.14148 3.14128 -0.00026 -2.09725 2.09877 0.00073 1.04396 -1.04320 -3.14124 -2.09744 2.09866 0.00059 1.04443 -1.04266 -3.14072 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00010 0.00008 0.00008 0.00006 0.00012 0.00011 0.00007 0.00006 0.00005 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00003 -0.00005 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00005 0.00004 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00010 -0.00003 0.00010 0.00006 0.00003 0.00030 0.00017 -0.00004 0.00003 -0.00007 -0.00001 0.00001 -0.00006 0.00004 -0.00002 0.00016 0.00007 0.00013 0.00004 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00020 0.00032 0.00017 0.00029 -0.00004 -0.00014 0.00005 -0.00005 0.00001 0.00010 -0.00007 0.00002 -0.00001 -0.00006 0.00002 -0.00002 -0.00001 0.00007 -0.00003 0.00004 0.00000 0.00011 -0.00006 0.00005 0.00000 0.00004 -0.00003 0.00002 0.00004 -0.00006 0.00011 0.00001 0.00003 -0.00004 0.00006 -0.00002 -0.00002 0.00004 -0.00002 0.00007 0.00013 0.00007 0.00012 0.00019 0.00019 0.00000 0.00007 0.00007 -0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00007 0.00006 0.00002 -0.00005 0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00005 0.00003 0.00001 -0.00005 0.00003 0.00001 -0.00035 -0.00038 0.00033 0.00045 -0.00054 -0.00047 0.00049 0.00037 -0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00006 0.00001 -0.00004 0.00026 0.00021 0.00024 0.00019 -0.00001 0.00001 -0.00006 -0.00004 -0.00003 -0.00006 0.00002 -0.00001 0.00042 0.00060 0.00037 0.00055 -0.00005 -0.00013 -0.00002 -0.00010 0.00002 0.00007 0.00000 0.00005 0.00004 0.00003 -0.00004 -0.00005 -0.00007 -0.00002 0.00000 0.00005 0.00003 0.00011 -0.00001 0.00007 0.00004 0.00005 0.00002 0.00003 0.00002 -0.00003 0.00007 0.00002 0.00003 -0.00002 0.00007 0.00002 0.00009 0.00015 0.00008 0.00015 0.00021 0.00013 0.00024 0.00030 0.00026 0.00006 0.00012 0.00008 2.70139 2.62118 2.70139 2.62115 2.39291 2.39290 2.35410 2.68030 2.68933 2.84227 2.68031 2.68931 2.84228 2.67073 2.67279 2.67072 2.67278 2.66746 2.06877 2.66745 2.06877 2.65072 2.06839 2.65075 2.06840 2.06016 2.06017 2.06644 2.06644 2.88186 2.88187 2.09017 2.09011 2.07916 2.09017 2.09009 2.07916 2.16182 2.16182 2.07272 2.14237 2.06809 2.07271 2.14233 2.06814 2.19426 1.96428 2.12465 2.19419 1.96435 2.12465 2.12168 2.09833 2.06317 2.12168 2.09834 2.06316 2.10626 2.06261 2.11431 2.10627 2.06262 2.11429 2.06051 2.11126 2.11142 2.06052 2.11131 2.11136 2.08055 2.07604 2.12660 2.08054 2.07607 2.12658 2.10129 2.10598 2.07592 2.10133 2.10600 2.07585 1.93913 1.93920 1.90236 1.87547 1.90347 1.90356 1.93926 1.93895 1.90241 1.87549 1.90345 1.90365 1.81541 2.23386 2.23391 -0.00669 3.13630 3.13882 -0.00272 -0.00619 3.13671 3.13900 -0.00264 0.00007 -3.14147 -3.14100 0.00064 -0.00015 -3.14153 3.14094 -0.00043 -3.14060 0.00131 0.00150 -3.13977 -0.00004 3.14148 -3.14129 0.00023 0.00016 -3.14133 3.14142 -0.00006 3.14004 -0.00165 -0.00121 3.14029 -3.14028 0.00164 -0.00021 -3.14147 3.14038 -0.00117 0.00013 -3.14142 -3.14004 0.00186 0.00013 -3.14115 3.14033 -0.00126 -0.00001 3.14158 0.00010 3.14137 -3.14154 -0.00027 -0.00010 3.14118 3.14156 -0.00035 0.00006 -3.14158 3.14142 -0.00021 -0.00013 3.14146 3.14135 -0.00024 -2.09716 2.09892 0.00080 1.04411 -1.04299 -3.14111 -2.09719 2.09896 0.00086 1.04450 -1.04254 -3.14064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.001468 0.000334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.177962e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 19 20 20 20 21 21 21 8 22 9 22 18 19 22 10 12 18 11 13 19 14 16 15 17 14 23 15 24 16 25 17 26 27 28 29 30 20 21 31 32 33 34 35 36 1.4295 1.387 1.4295 1.387 1.2663 1.2663 1.2458 1.4183 1.4231 1.5041 1.4183 1.4231 1.5041 1.4133 1.4144 1.4133 1.4144 1.4116 1.0947 1.4116 1.0947 1.4027 1.0945 1.4027 1.0945 1.0902 1.0902 1.0935 1.0935 1.525 1.525 1.1061 1.106 1.1002 1.1061 1.106 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 9 10 10 12 11 11 13 1 1 14 2 2 15 6 6 14 7 7 15 6 6 16 7 7 17 8 8 10 9 9 11 8 8 12 9 9 13 3 3 6 4 4 7 18 18 18 31 31 32 19 19 19 34 34 35 1 1 2 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 12 18 18 13 19 19 14 16 16 15 17 17 14 23 23 15 24 24 16 25 25 17 26 26 10 27 27 11 28 28 12 29 29 13 30 30 6 20 20 7 21 21 31 32 33 32 33 33 34 35 36 35 36 36 2 5 5 123.8621 123.8627 118.7583 122.7481 118.4936 118.7581 122.7463 118.4956 125.7222 112.545 121.7327 125.7177 112.5486 121.7336 121.564 120.2271 118.2089 121.5632 120.2281 118.2087 120.6794 118.1801 121.1405 120.6806 118.1798 121.1397 118.0582 120.9656 120.9761 118.059 120.968 120.973 119.2073 118.947 121.8458 119.2056 118.95 121.8445 120.3954 120.663 118.9416 120.3974 120.6646 118.938 111.1081 111.1048 108.9964 107.4593 109.0602 109.0645 111.1134 111.0922 108.9993 107.46 109.0581 109.0703 104.0182 127.9889 127.9929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 22 22 8 8 22 22 9 9 12 12 18 18 10 10 18 18 10 10 12 12 13 13 19 19 11 11 19 19 11 11 13 13 1 1 16 16 1 1 14 14 2 2 17 17 2 2 15 15 6 6 23 23 7 7 24 24 6 6 25 25 7 7 26 26 3 3 3 6 6 6 4 4 4 7 7 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 8 8 22 22 9 9 22 22 10 10 10 10 12 12 12 12 18 18 18 18 11 11 11 11 13 13 13 13 19 19 19 19 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 14 16 2 5 15 17 1 5 14 23 14 23 16 25 16 25 3 20 3 20 15 24 15 24 17 26 17 26 4 21 4 21 10 27 10 27 12 29 12 29 11 28 11 28 13 30 13 30 8 27 8 27 9 28 9 28 8 29 8 29 9 30 9 30 31 32 33 31 32 33 34 35 36 34 35 -0.3634 179.7187 179.8222 -0.1816 -0.3233 179.7476 179.8236 -0.1726 0.0051 -179.9944 -179.9642 0.0364 -0.0084 -179.9928 179.9622 -0.0222 -179.9584 0.063 0.0722 -179.9064 -0.0018 179.9932 -179.9793 0.0156 0.0107 -179.9812 179.9892 -0.0027 179.8872 -0.1286 -0.0904 179.8938 -179.9216 0.1019 -0.0108 -179.9873 179.9293 -0.0713 0.0077 -179.9929 -179.9135 0.105 0.0095 -179.972 179.9314 -0.0714 -0.0009 179.9964 0.0043 179.9808 -179.9962 -0.0198 -0.0081 179.9734 179.9969 -0.0216 0.0022 -179.9972 179.9861 -0.0133 -0.0094 179.9935 179.9822 -0.0149 -120.1638 120.2506 0.0417 59.8147 -59.7709 -179.9797 -120.1742 120.2441 0.034 59.8416 -59.74 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1788999999998 AuxInfo=1/0/N:20,21,10,12,11,13,14,16,15,17,18,19,6,7,8,9,22,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s3s6;s4s7;s18;s19;s1s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269041 0.000000 6.345631 8.363886 0.000000 8.349582 6.345612 13.203900 0.000000 2.332664 2.333642 6.718311 6.684969 0.000000 4.150774 6.217382 2.358817 11.319271 4.720836 0.000000 6.204944 4.150879 11.323598 2.358711 4.689584 9.409098 0.000000 1.360980 3.512524 5.009132 9.223244 2.677090 2.789794 7.148897 0.000000 3.539352 1.397135 9.258418 4.973789 2.677159 7.182936 2.753744 4.641009 0.000000 3.658416 5.663174 3.608050 10.713128 4.301664 1.394864 8.897257 2.415956 6.638724 0.000000 5.652138 3.658403 10.720027 3.608026 4.273163 8.899758 1.394892 6.606333 2.384699 8.556929 0.000000 3.658667 5.664030 2.805900 10.952185 4.302085 1.394871 8.898751 2.416144 6.639909 2.415999 8.210249 0.000000 5.652061 3.658576 10.956323 2.805954 4.273443 8.898927 1.394919 6.605947 2.384803 8.208048 2.415919 8.557624 0.000000 2.386585 4.348893 4.773041 9.656282 3.308354 2.416049 7.774966 1.394810 5.389382 1.394905 7.445870 2.789849 7.042503 0.000000 4.340520 2.386569 9.666382 4.773138 3.286570 7.781175 2.416249 5.358822 1.377144 7.449722 1.394975 7.048363 2.789883 6.291600 0.000000 2.386838 4.349884 4.199569 9.920655 3.308648 2.415899 7.776505 1.394897 5.390694 2.789595 7.044573 1.394890 7.446818 2.415899 5.810651 0.000000 4.340402 2.386799 9.927726 4.199608 3.286786 7.780160 2.416054 5.358306 1.377160 7.046154 2.789621 7.450069 1.394871 5.808552 2.416019 6.292252 0.000000 5.605185 7.651799 1.247138 12.520092 6.028540 1.454411 10.687301 4.244205 8.569615 2.468042 10.194126 2.467394 10.193288 3.747053 9.127672 3.746521 9.126665 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13224 0.85941 0.94342 0.88878 0.98079 1.18626 1.30725 0.13092 0.36606 0.46058 1.13228 0.85937 0.94595 0.89828 0.97722 1.17991 1.30178 0.13868 0.36429 0.46077 1.13251 0.85918 0.97511 0.85976 1.19387 1.03024 1.15348 0.37621 0.35851 0.27715 1.13251 0.85918 0.97535 0.85980 1.19280 1.02999 1.15422 0.37582 0.35736 0.27717 1.13253 0.85911 0.97965 0.84589 1.29625 1.04695 1.04417 0.40296 0.20199 0.37660 1.17429 0.81384 0.75902 0.41224 0.88999 0.82698 0.93289 -0.01608 0.13968 -0.28918 1.17429 0.81384 0.75914 0.41123 0.89021 0.82766 0.93247 -0.01451 0.13854 -0.28985 1.17434 0.81393 0.77671 0.28640 0.78811 0.80766 0.97959 0.00338 0.11244 -0.12556 1.17437 0.81387 0.77878 0.28968 0.77770 0.80713 0.98660 0.00228 0.11029 -0.14502 1.17435 0.81395 0.75399 0.56128 0.88522 0.79421 0.95120 0.08942 0.18435 0.11730 1.17435 0.81394 0.75411 0.56375 0.88416 0.79363 0.95213 0.09033 0.18231 0.11899 1.17437 0.81398 0.75635 0.54692 0.87967 0.78272 0.96142 0.12026 0.17521 0.14012 1.17437 0.81398 0.75650 0.54867 0.87854 0.78232 0.96219 0.12009 0.17424 0.14107 1.17433 0.81401 0.75214 0.53291 0.89560 0.81321 0.93357 0.11549 0.20103 0.14083 1.17431 0.81400 0.75184 0.53011 0.89757 0.81689 0.93885 0.11567 0.19860 0.13887 1.17434 0.81401 0.75270 0.53961 0.89588 0.81131 0.93298 0.10086 0.19874 0.13261 1.17431 0.81400 0.75229 0.53812 0.89792 0.81476 0.93854 0.10165 0.19514 0.13134 1.17459 0.81381 0.79529 0.31484 0.86095 0.73584 0.88664 0.09410 0.14692 0.06862 1.17459 0.81381 0.79534 0.31502 0.85977 0.73633 0.88731 0.09421 0.14606 0.06936 1.17417 0.81424 0.72763 0.70993 0.92783 0.92675 0.89869 0.23236 0.20833 0.17829 1.17417 0.81424 0.72763 0.71004 0.92806 0.92720 0.89823 0.23196 0.20840 0.17765 1.17449 0.81430 0.80477 0.14453 0.81472 0.84721 0.79772 0.11714 0.11666 0.14433 0.51994 0.22328 0.51985 0.22164 0.51242 0.20201 0.51230 0.20067 0.51564 0.23127 0.51492 0.22539 0.51534 0.23011 0.51466 0.22417 0.51019 0.25337 0.51004 0.25165 0.50822 0.22458 0.51011 0.25316 0.50995 0.25122 0.50814 0.22387 0.4373 1.5898 0.0064 1.6488 -148.6946 -136.2990 -113.5277 0.1115 -34.2110 -0.0350 -15.8542 -3.4586 19.3128 0.1115 -34.2110 -0.0350 10.8007 -4.7697 0.1039 0.4980 76.4324 0.4832 1.5360 17.9509 -0.1915 54.4054 -16256.0677 -982.9806 -792.7677 -3.0039 -1460.5082 0.2698 0.2735 82.2074 -0.0811 -2719.4407 -2549.3921 -308.9241 0.2578 -53.1363 0.0913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:20,21,10,12,11,13,14,16,15,17,18,19,6,7,8,9,22,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s3s6;s4s7;s18;s19;s1s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.186280 0.000000 6.421610 8.606501 0.000000 8.606585 6.421698 15.018645 0.000000 2.367044 2.367076 7.730140 7.730179 0.000000 4.241723 6.387525 2.406843 12.746569 5.331638 0.000000 6.387517 4.241727 12.746498 2.406868 5.331642 10.432450 0.000000 1.429518 3.572544 5.060951 9.962537 2.957471 2.819037 7.687534 0.000000 3.572552 1.429522 9.962484 5.060997 2.957550 7.687568 2.819028 4.903116 0.000000 3.777432 5.737912 3.701558 11.910067 4.266600 1.418340 9.540837 2.422115 6.906757 0.000000 5.737854 3.777403 11.909973 3.701567 4.266563 9.540794 1.418350 6.906665 2.422112 8.532574 0.000000 3.671723 5.851835 2.828113 12.273026 5.341934 1.423141 10.054796 2.429878 7.243456 2.445257 9.327882 0.000000 5.851874 3.671757 12.272974 2.828193 5.341976 10.054838 1.423127 7.243480 2.429860 9.327967 2.445251 9.496738 0.000000 2.529825 4.357234 4.876475 10.499340 2.894619 2.469866 8.133593 1.413279 5.497525 1.411578 7.149176 2.842281 7.921307 0.000000 4.357169 2.529775 10.499258 4.876487 2.894610 8.133566 2.469856 5.497439 1.413275 7.149201 1.411567 7.921228 2.842257 5.756571 0.000000 2.365260 4.510688 4.230663 10.919615 4.337822 2.455606 8.741993 1.414392 5.923179 2.821475 8.095238 1.402700 8.126932 2.469933 6.703860 0.000000 4.510735 2.365302 10.919558 4.230760 4.337898 8.742043 2.455623 5.923217 1.414378 8.095340 2.821495 8.126931 1.402718 6.703965 2.469928 6.747524 0.000000 5.742672 7.891557 1.266277 14.243219 6.755507 1.504051 11.919211 4.322508 9.186462 2.565505 10.996650 2.515904 11.558367 3.862076 9.594738 3.814556 10.245709 0.000000 7.891557 5.742690 14.243150 1.266269 6.755494 11.919207 1.504060 9.186428 4.322509 10.996680 2.565498 11.558331 2.515927 9.594751 3.862060 10.245669 3.814598 13.401009 0.000000 6.679268 8.726539 2.428747 14.918500 7.236094 2.609173 12.542292 5.258014 9.918711 3.012614 11.496465 3.900754 12.337671 4.423858 10.129970 5.064443 11.090086 1.525019 13.987561 0.000000 8.726406 6.679181 14.918301 2.428773 7.235941 12.542141 2.609146 9.918528 5.257939 11.496347 3.012517 12.337493 3.900748 10.129830 4.423749 11.089901 5.064435 13.987419 1.525034 14.426107 0.000000 1.387047 1.387038 7.532354 7.532382 1.245753 5.218188 5.218149 2.485366 2.485370 4.430691 4.430609 4.898042 4.898044 3.027537 3.027456 3.684468 3.684494 6.711605 6.711565 7.439642 7.439474 0.000000 4.675130 6.478337 4.057091 12.434587 4.705514 2.184842 10.037118 3.408868 7.531641 1.094748 8.927008 3.443263 9.960823 2.156835 7.590008 3.916162 8.798173 2.801311 11.451005 2.646549 11.819939 5.115372 0.000000 6.478234 4.675073 12.434461 4.057083 4.705422 10.037024 2.184857 7.531493 3.408858 8.926951 1.094743 9.960693 3.443259 7.589920 2.156819 8.798022 3.916176 11.450929 2.801305 11.820010 2.646434 5.115248 9.199168 0.000000 4.545175 6.682973 2.467830 13.076095 6.380868 2.166697 10.919427 3.432891 8.100412 3.428300 10.268021 1.094544 10.269609 3.936561 8.871150 2.180261 8.878968 2.681436 12.422640 4.198773 13.267011 5.844963 4.337687 10.945854 0.000000 6.683041 4.545226 13.076058 2.467932 6.380924 10.919493 2.166685 8.100469 3.432875 10.268127 3.428298 10.269637 1.094548 8.871254 3.936540 8.879004 2.180272 12.422695 2.681466 13.267207 4.198807 5.844985 10.946001 4.337689 10.979262 0.000000 2.817899 4.167718 5.843819 9.946088 2.216015 3.459074 7.547176 2.184348 5.091041 2.182921 6.447160 3.932461 7.511520 1.090192 5.100662 3.458067 6.407797 4.746175 8.962353 5.057092 9.369712 2.780895 2.490334 6.773272 5.026751 8.521774 0.000000 4.167642 2.817855 9.946027 5.843802 2.215980 7.547146 3.459049 5.090935 2.184372 6.447177 2.182880 7.511442 3.932439 5.100641 1.090194 6.407684 3.458077 8.962346 4.746130 9.369855 5.056927 2.780806 6.773355 2.490267 8.521677 5.026733 4.313040 0.000000 2.518099 4.407845 4.906129 10.676246 4.799582 3.457775 8.626144 2.166433 5.834891 3.914545 8.148797 2.186774 7.850826 3.446842 6.807436 1.093512 6.449086 4.701575 10.115867 6.044629 11.085922 3.903894 5.009089 8.953184 2.545718 8.497651 4.343309 6.684468 0.000000 4.407989 2.518218 10.676252 4.906213 4.799729 8.626278 3.457777 5.835034 2.166453 8.148982 3.914564 7.850909 2.186775 6.807634 3.446856 6.449183 1.093510 10.115981 4.701600 11.086174 6.044617 3.904008 8.953411 5.009103 8.497695 2.545703 6.684666 4.343349 5.986751 0.000000 6.665776 8.627001 3.159279 14.696449 7.005388 2.908637 12.310001 5.285841 9.756594 2.983124 11.219939 4.243804 12.177362 4.323177 9.879753 5.269985 10.970430 2.182652 13.731418 1.106064 14.107790 7.310700 2.433260 11.490099 4.672549 13.132697 4.825425 9.076498 6.286150 11.031133 0.000000 6.665548 8.626219 3.159691 14.696051 7.008230 2.908266 12.311297 5.285884 9.756758 2.981708 11.223650 4.244388 12.175924 4.322319 9.883271 5.270589 10.968187 2.182593 13.733000 1.106042 14.112177 7.311466 2.430317 11.495963 4.673641 13.129826 4.824267 9.082436 6.287100 11.026605 1.783476 0.000000 7.695643 9.776163 2.529416 16.003344 8.332387 3.517181 13.631833 6.267303 10.990985 4.093277 12.594535 4.666352 13.404223 5.504301 11.225394 5.935085 12.141397 2.151408 15.081167 1.100243 15.526282 8.507941 3.738419 12.919958 4.747390 14.320786 6.157068 10.469927 6.850249 12.102247 1.796864 1.796895 0.000000 8.627462 6.666357 14.696630 3.159414 7.005174 12.310193 2.908865 9.756861 5.286311 11.219866 2.982236 12.177826 4.244901 9.879654 4.322731 10.970976 5.271093 13.731622 2.182730 14.108149 1.106062 7.310892 11.489812 2.430826 13.133303 4.674049 9.076072 4.824432 11.031869 6.287579 13.826232 13.716348 15.206125 0.000000 8.625210 6.664531 14.695215 3.159528 7.007895 12.310537 2.907805 9.755841 5.285032 11.223236 2.982205 12.174821 4.243073 9.882830 4.322334 10.966978 5.269237 13.732257 2.182439 14.111581 1.106030 7.310677 11.495876 2.432357 13.128543 4.672023 9.082335 4.824719 11.025063 6.285422 13.715416 13.836435 15.209215 1.783473 0.000000 9.776077 7.695609 16.003169 2.529510 8.332246 13.631704 3.517197 10.990839 6.267272 12.594426 4.093198 13.404085 4.666419 11.225269 5.504213 12.141261 5.935146 15.081042 2.151458 15.526284 1.100242 8.507808 12.919882 3.738291 14.320637 4.747517 10.469785 6.156905 12.102058 6.850314 15.205735 15.209835 16.626449 1.796840 1.796950 0.000000 1.4116405 0.0734726 0.0698999 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 9572 LenP2D= 30245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.28D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1030.52355011739 -1029.02621739255 1.497332724833 -1030.08240206638 -1.056184673825 -1030.84406536585 -0.761663299470 -1030.87101549020 -0.026950124352 -1030.99318085204 -0.122165361840 -1031.00643926604 -0.013258414000 -1031.00951174690 -0.003072480858 -1031.00967946527 -0.000167718368 -1031.00969118380 -0.000011718535 -1031.00969312101 -0.000001937206 -1031.00974188869 -0.000048767681 -1031.00974145310 0.000000435587 -1031.00974248919 -0.000001036086 -1031.00974263367 -0.000000144485 -1031.00974268793 -0.000000054254 -1031.00974268870 -0.000000000769 -1031.00974268876 -0.000000000068 -1031.00974268878 -0.000000000016 -1031.00974269 19 1.027542229036e+03 -5.590813675471e+03 1.940745787142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72065233e-01 6.25456858e-01 2.52230311e-03 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.050186703 0.025149835 0.000671024 -0.029111297 0.015686860 -0.000435575 -0.010783697 -0.006325304 -0.029201964 0.010367520 -0.006305972 0.028812240 0.000786201 -0.022472255 -0.000089358 -0.002185523 -0.001365999 0.006173685 0.001281175 -0.000838456 -0.006124682 -0.036703721 -0.019339370 0.000693994 -0.000596046 0.002977272 -0.001174234 0.008828139 0.006400191 0.011583103 -0.007120163 0.005460567 -0.013684096 0.007924406 0.005728555 -0.014320406 -0.006149570 0.004568641 0.016555587 0.002662362 0.002887616 0.012182413 0.006124890 -0.001898034 -0.020464698 0.000376262 0.001445472 -0.012194069 0.008176912 -0.003528922 0.020670933 -0.020131978 -0.012095173 0.015022693 0.020952488 -0.012591168 -0.014901116 -0.000298330 -0.000223621 -0.005580723 0.000140915 -0.000180229 0.005657014 -0.004679088 0.017624800 0.000098972 -0.004569595 -0.002739273 0.002976955 0.004762397 -0.002866931 -0.002885065 -0.006016496 -0.003633405 -0.001620042 0.006148240 -0.003764410 0.001446370 0.004415031 0.002321588 0.003930215 -0.004610748 0.002466421 -0.003747043 0.004251605 0.002267766 -0.003923617 -0.004484688 0.002393802 0.003839443 0.000672669 0.004548395 0.008294205 0.004319831 -0.001557734 0.008289130 -0.002759560 -0.001632540 -0.002991823 -0.000636767 0.004573520 -0.008265991 -0.004300164 -0.001483755 -0.008290679 0.002759684 -0.001658750 0.002997205 0.050186703 0.011272519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.03688854316 -1031.03692119476 -0.000032651597 -1031.03692135178 -0.000000157026 -1031.03692133540 0.000000016380 -1031.03692140230 -0.000000066893 -1031.03692140295 -0.000000000653 -1031.03692140306 -0.000000000110 -1031.03692140307 -0.000000000008 -1031.03692140 8 1.026193847070e+03 -5.488192949488e+03 1.890239528075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.854405 -18.854398 -18.802770 -18.760527 -18.760522 -10.113346 -10.004750 -10.004743 -9.999258 -9.999255 -9.938261 -9.938259 -9.935532 -9.935530 -9.933808 -9.933806 -9.933643 -9.933636 -9.930914 -9.930909 -9.907127 -9.907127 -1.086268 -1.011014 -0.985299 -0.955193 -0.955187 -0.813447 -0.806035 -0.742279 -0.720125 -0.707026 -0.706572 -0.687642 -0.675835 -0.643476 -0.601671 -0.582088 -0.581870 -0.549774 -0.522303 -0.516093 -0.515831 -0.468344 -0.467433 -0.450445 -0.444467 -0.439904 -0.438254 -0.421331 -0.418964 -0.407106 -0.406327 -0.406146 -0.401737 -0.391656 -0.391215 -0.382389 -0.371853 -0.370047 -0.361960 -0.358213 -0.349704 -0.341188 -0.339655 -0.338351 -0.330537 -0.330021 -0.322856 -0.309613 -0.309009 -0.270090 -0.255424 -0.255131 -0.245685 -0.234284 -0.209896 -0.209804 -0.111218 -0.102515 -0.066604 -0.064244 -0.059776 -0.016484 -0.010889 0.007819 0.059353 0.074028 0.088406 0.088750 0.088852 0.089832 0.109674 0.112316 0.127320 0.127832 0.128454 0.129290 0.133994 0.136321 0.149180 0.149275 0.164636 0.164647 0.167611 0.173386 0.180514 0.181262 0.192486 0.195363 0.210907 0.213059 0.214012 0.232557 0.239431 0.242537 0.243220 0.254206 0.256070 0.261134 0.262465 0.266947 0.273767 0.289214 0.292048 0.299743 0.305418 0.313128 0.317966 0.319393 0.323200 0.323751 0.325468 0.327634 0.344700 0.345984 0.349698 0.361526 0.366192 0.369244 0.372158 0.381035 0.385555 0.385891 0.391734 0.395639 0.403736 0.403825 0.418358 0.424300 0.428780 0.434756 0.434852 0.435645 0.438681 0.450403 0.451483 0.478860 0.480060 0.486101 0.504478 0.514428 0.560006 0.573953 0.585847 0.588587 0.597833 0.607537 0.608559 0.614616 0.646258 0.650200 0.660482 0.660704 0.661242 0.667632 0.731297 0.733288 0.738241 0.749328 0.751519 0.770090 0.796590 0.804766 0.814227 0.817266 0.838078 0.868065 0.873099 0.890093 0.892580 0.905570 0.905705 0.913058 0.929541 0.942379 0.943145 0.965568 1.007903 1.025553 1.031175 1.036417 1.047558 1.048121 1.076239 1.085823 1.086355 1.097581 1.103640 1.103659 1.183944 1.183996 1.214031 1.258274 1.274939 1.288425 1.336709 1.343554 1.435427 1.446342 1.488806 1.616825 1.645952 1.646892 1.669163 1.748256 22.248859 22.281960 22.328194 22.471057 22.475274 22.542919 22.548168 22.550700 22.551058 22.601759 22.601763 22.643041 22.643272 22.698413 22.701892 22.752245 22.756400 41.453716 41.479079 41.511910 41.531546 41.531797 29.114132 29.114998 29.116821 29.117234 29.117234 15.959098 15.957018 15.957432 15.956879 15.956933 15.954050 15.954253 15.953845 15.953868 15.953587 15.953813 15.953962 15.954055 15.954473 15.954482 15.954616 15.954638 2.468662 2.685832 2.832476 2.620813 2.620778 1.573625 1.572137 1.780129 1.711167 1.624995 1.655417 1.593484 1.550296 1.784473 1.725630 1.586761 1.532848 1.727630 1.844992 1.300460 1.360459 1.608481 2.141874 1.669761 1.517670 1.501870 1.764723 1.293962 1.350015 1.053477 1.290379 1.035166 1.238682 1.673917 1.496248 1.461241 1.911259 1.874172 1.205606 1.798400 2.024731 1.746420 1.723188 1.398064 1.676253 1.573092 1.587501 1.761345 1.917423 2.515934 1.149559 1.160374 1.588088 1.714029 2.351474 2.352058 1.826933 1.860159 1.817551 1.395278 2.016729 1.855471 2.003048 2.936828 1.657848 1.626420 1.835309 1.821008 1.279686 1.306208 1.747136 1.853284 1.646752 1.208950 1.256605 1.330125 1.321535 1.367815 1.438611 1.315535 1.116158 1.116210 1.866753 1.880150 1.877426 1.306833 1.142149 1.385853 2.375991 1.133652 1.601341 1.390104 1.151214 1.147970 1.692689 1.873743 1.613885 1.288546 1.666149 1.325628 1.318065 1.609724 1.442004 1.340732 2.130017 1.271383 1.363647 1.372856 1.460495 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35 H 1S 2S 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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0.10246 0.21094 1.17433 0.81405 0.74973 0.54918 0.94213 0.91974 0.77253 0.05080 0.10211 0.24299 1.17433 0.81405 0.74973 0.54917 0.94196 0.91981 0.77264 0.05037 0.10240 0.24314 1.17435 0.81406 0.75012 0.57242 0.91950 0.93735 0.77110 0.04892 0.17000 0.23688 1.17435 0.81406 0.75012 0.57242 0.91962 0.93723 0.77110 0.04911 0.16991 0.23679 1.17466 0.81385 0.79411 0.34283 0.89738 0.89233 0.65897 0.06702 0.05762 0.17715 1.17466 0.81385 0.79411 0.34283 0.89754 0.89216 0.65897 0.06704 0.05767 0.17710 1.17419 0.81427 0.72603 0.71862 0.93985 0.87915 0.92015 0.25636 0.15903 0.19970 1.17419 0.81427 0.72603 0.71862 0.93972 0.87923 0.92020 0.25623 0.15912 0.19974 1.17449 0.81427 0.80613 0.14762 0.80881 0.84436 0.79867 0.10687 0.10043 0.14557 0.51605 0.23700 0.51605 0.23699 0.50825 0.20600 0.50825 0.20601 0.50597 0.19308 0.50597 0.19307 0.50985 0.22014 0.50985 0.22014 0.50450 0.25627 0.50453 0.25636 0.50551 0.23086 0.50451 0.25634 0.50453 0.25630 0.50551 0.23086 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 O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.253215 -0.253209 -0.222192 -0.222174 -0.243015 0.307499 0.307522 0.349595 0.349603 -0.330848 -0.330849 -0.325787 -0.325788 -0.317594 -0.317606 -0.394708 -0.394710 0.124089 0.124064 -0.787363 -0.787358 0.252780 0.246954 0.246961 0.285752 0.285742 0.300949 0.300958 0.270007 0.270007 0.239228 0.239105 0.263636 0.239151 0.239179 0.263635 0.00000 1.94685456e-03 -1.57611322e+00 1.81233935e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0049 -4.0061 0.0461 4.0063 -167.8270 -116.0435 -129.3523 -0.0270 2.1140 -0.1126 -30.0861 21.6974 8.3886 -0.0270 2.1140 -0.1126 1.8513 -16.8504 1.3937 -0.1252 -262.2817 3.3986 -0.0170 -12.1732 0.2544 11.3378 -22047.3470 -1005.2707 -183.5685 -7.2115 630.3467 -4.8458 4.1531 417.0107 5.4013 -2885.8826 -3020.2316 -219.0609 -0.0530 125.0254 -1.5508 0 -1031.0369214 7.231E-9 8.869E-6 -22.3682595,16.1315197,6.2367398,-0.0201,1.5716836,-0.0837006 C01 [X(C17H14O5)] 0.0019469 -1.5761132 0.0181234 @ -0.000005282 0.000013326 -0.000006936 0.000009309 0.000015793 0.000005599 0.000005384 -0.000003490 -0.000005364 -0.000001238 -0.000000813 0.000001085 0.000000934 0.000031737 -0.000004814 0.000001362 0.000012604 -0.000003729 -0.000001271 0.000004910 -0.000004053 -0.000010779 0.000013669 -0.000002628 -0.000003333 0.000006340 -0.000004274 0.000022986 -0.000005507 -0.000003672 -0.000015484 0.000000801 0.000004976 -0.000001580 -0.000008586 0.000004178 -0.000001343 -0.000004163 -0.000002120 -0.000012504 -0.000009301 0.000004041 0.000010975 -0.000010052 0.000001216 0.000012648 -0.000005422 0.000002839 0.000000146 -0.000003220 -0.000001124 -0.000014259 0.000001394 0.000011040 0.000010422 -0.000003012 0.000011521 -0.000004013 0.000005327 -0.000012242 0.000002330 0.000005741 -0.000004843 -0.000002320 -0.000058142 0.000011482 -0.000003543 0.000001000 -0.000000944 0.000003233 -0.000000746 -0.000000764 -0.000000538 0.000001647 -0.000001667 0.000000485 0.000000849 0.000003064 -0.000003059 0.000000639 -0.000004783 0.000002904 0.000000152 0.000000636 -0.000003182 0.000001968 -0.000000523 0.000001445 0.000000638 0.000002527 0.000004080 0.000000543 -0.000000227 0.000000854 -0.000003552 0.000001550 -0.000000778 0.000000431 -0.000002063 -0.000003390 -0.000001890 0.000000283 -0.000002282 -0.000002170 -0.000001248 0.000000683 0.000000560 0.000001980 284.1788999999998 AuxInfo=1/0/N:20,21,10,12,11,13,14,16,15,17,18,19,6,7,8,9,22,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s3s6;s4s7;s18;s19;s1s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000052426 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:20,21,10,12,11,13,14,16,15,17,18,19,6,7,8,9,22,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s3s6;s4s7;s18;s19;s1s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21068.inp" -scrdir="/scratch/" chk=000052426-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 000052426 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000052 0.000011 0.039956 0.012456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.669888e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1540.7226573566 248 584 248 78 78 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 36 36 36 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 0 284.1788999999998 AuxInfo=1/0/N:20,21,10,12,11,13,14,16,15,17,18,19,6,7,8,9,22,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s3s6;s4s7;s18;s19;s1s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.186280 0.000000 6.421609 8.606501 0.000000 8.606586 6.421698 15.018645 0.000000 2.367044 2.367075 7.730140 7.730179 0.000000 4.241723 6.387526 2.406843 12.746569 5.331638 0.000000 6.387518 4.241728 12.746498 2.406868 5.331642 10.432451 0.000000 1.429518 3.572544 5.060951 9.962537 2.957472 2.819037 7.687535 0.000000 3.572552 1.429522 9.962483 5.060998 2.957549 7.687568 2.819029 4.903116 0.000000 3.777432 5.737912 3.701559 11.910067 4.266600 1.418340 9.540837 2.422114 6.906757 0.000000 5.737854 3.777403 11.909973 3.701568 4.266563 9.540794 1.418350 6.906666 2.422112 8.532574 0.000000 3.671722 5.851835 2.828113 12.273026 5.341935 1.423142 10.054796 2.429878 7.243456 2.445257 9.327882 0.000000 5.851875 3.671757 12.272974 2.828193 5.341976 10.054838 1.423128 7.243481 2.429861 9.327966 2.445250 9.496738 0.000000 2.529825 4.357234 4.876476 10.499340 2.894619 2.469866 8.133593 1.413279 5.497525 1.411578 7.149176 2.842281 7.921307 0.000000 4.357169 2.529775 10.499258 4.876488 2.894610 8.133566 2.469856 5.497438 1.413275 7.149200 1.411568 7.921227 2.842256 5.756571 0.000000 2.365260 4.510689 4.230662 10.919616 4.337822 2.455606 8.741994 1.414392 5.923179 2.821476 8.095238 1.402700 8.126933 2.469933 6.703860 0.000000 4.510735 2.365301 10.919558 4.230761 4.337897 8.742043 2.455623 5.923217 1.414378 8.095340 2.821494 8.126930 1.402719 6.703964 2.469927 6.747524 0.000000 5.742672 7.891557 1.266277 14.243220 6.755508 1.504051 11.919212 4.322508 9.186461 2.565506 10.996651 2.515904 11.558367 3.862076 9.594738 3.814556 10.245709 0.000000 7.891557 5.742689 14.243150 1.266270 6.755494 11.919207 1.504059 9.186428 4.322509 10.996680 2.565498 11.558330 2.515926 9.594751 3.862061 10.245670 3.814597 13.401009 0.000000 6.679268 8.726540 2.428748 14.918500 7.236094 2.609173 12.542292 5.258014 9.918711 3.012615 11.496465 3.900755 12.337671 4.423858 10.129970 5.064442 11.090085 1.525020 13.987561 0.000000 8.726407 6.679181 14.918301 2.428773 7.235941 12.542141 2.609145 9.918528 5.257939 11.496347 3.012517 12.337493 3.900748 10.129830 4.423750 11.089902 5.064435 13.987420 1.525035 14.426107 0.000000 1.387048 1.387039 7.532354 7.532382 1.245752 5.218188 5.218149 2.485366 2.485369 4.430691 4.430609 4.898042 4.898044 3.027536 3.027456 3.684469 3.684494 6.711605 6.711565 7.439641 7.439474 0.000000 4.675130 6.478337 4.057090 12.434588 4.705514 2.184841 10.037119 3.408868 7.531641 1.094748 8.927008 3.443263 9.960823 2.156835 7.590008 3.916161 8.798173 2.801311 11.451005 2.646549 11.819939 5.115371 0.000000 6.478234 4.675073 12.434460 4.057084 4.705421 10.037024 2.184857 7.531493 3.408858 8.926950 1.094743 9.960693 3.443259 7.589919 2.156820 8.798023 3.916176 11.450930 2.801306 11.820010 2.646434 5.115248 9.199168 0.000000 4.545175 6.682973 2.467830 13.076095 6.380868 2.166698 10.919427 3.432891 8.100412 3.428300 10.268021 1.094544 10.269609 3.936560 8.871150 2.180260 8.878968 2.681435 12.422639 4.198773 13.267011 5.844963 4.337687 10.945854 0.000000 6.683041 4.545226 13.076058 2.467932 6.380923 10.919493 2.166685 8.100469 3.432876 10.268126 3.428298 10.269637 1.094548 8.871253 3.936539 8.879004 2.180272 12.422695 2.681466 13.267206 4.198807 5.844985 10.946001 4.337689 10.979262 0.000000 2.817899 4.167718 5.843819 9.946088 2.216015 3.459074 7.547176 2.184348 5.091041 2.182921 6.447160 3.932461 7.511520 1.090192 5.100661 3.458067 6.407796 4.746175 8.962353 5.057092 9.369712 2.780894 2.490334 6.773272 5.026751 8.521773 0.000000 4.167641 2.817855 9.946027 5.843802 2.215980 7.547146 3.459049 5.090934 2.184371 6.447176 2.182881 7.511442 3.932439 5.100641 1.090194 6.407684 3.458077 8.962346 4.746130 9.369854 5.056928 2.780805 6.773355 2.490267 8.521677 5.026732 4.313040 0.000000 2.518098 4.407846 4.906129 10.676247 4.799582 3.457775 8.626145 2.166433 5.834891 3.914545 8.148797 2.186773 7.850827 3.446841 6.807436 1.093511 6.449086 4.701574 10.115867 6.044628 11.085922 3.903894 5.009088 8.953185 2.545717 8.497652 4.343309 6.684468 0.000000 4.407990 2.518218 10.676252 4.906213 4.799728 8.626279 3.457777 5.835034 2.166453 8.148982 3.914564 7.850909 2.186776 6.807634 3.446855 6.449184 1.093510 10.115981 4.701599 11.086174 6.044617 3.904008 8.953411 5.009103 8.497695 2.545702 6.684666 4.343349 5.986752 0.000000 6.665776 8.627001 3.159279 14.696450 7.005388 2.908636 12.310001 5.285840 9.756593 2.983124 11.219939 4.243805 12.177362 4.323177 9.879753 5.269985 10.970429 2.182652 13.731418 1.106063 14.107790 7.310700 2.433259 11.490099 4.672549 13.132697 4.825425 9.076497 6.286149 11.031133 0.000000 6.665548 8.626219 3.159691 14.696051 7.008230 2.908266 12.311298 5.285884 9.756758 2.981708 11.223650 4.244389 12.175924 4.322319 9.883271 5.270589 10.968186 2.182593 13.733000 1.106042 14.112177 7.311465 2.430317 11.495963 4.673641 13.129826 4.824267 9.082435 6.287100 11.026605 1.783475 0.000000 7.695643 9.776163 2.529416 16.003344 8.332387 3.517181 13.631833 6.267303 10.990985 4.093277 12.594535 4.666353 13.404223 5.504301 11.225393 5.935085 12.141396 2.151407 15.081166 1.100243 15.526282 8.507941 3.738419 12.919958 4.747390 14.320786 6.157068 10.469927 6.850249 12.102247 1.796864 1.796894 0.000000 8.627463 6.666357 14.696630 3.159415 7.005174 12.310193 2.908865 9.756862 5.286312 11.219865 2.982236 12.177826 4.244901 9.879654 4.322732 10.970977 5.271093 13.731622 2.182732 14.108148 1.106063 7.310892 11.489812 2.430827 13.133303 4.674050 9.076072 4.824433 11.031869 6.287579 13.826232 13.716348 15.206125 0.000000 8.625210 6.664531 14.695215 3.159527 7.007895 12.310536 2.907805 9.755841 5.285032 11.223235 2.982205 12.174821 4.243072 9.882830 4.322334 10.966979 5.269236 13.732257 2.182439 14.111581 1.106030 7.310677 11.495877 2.432357 13.128542 4.672022 9.082334 4.824720 11.025063 6.285421 13.715416 13.836435 15.209215 1.783474 0.000000 9.776077 7.695609 16.003169 2.529510 8.332246 13.631704 3.517196 10.990839 6.267273 12.594426 4.093198 13.404085 4.666419 11.225268 5.504214 12.141261 5.935146 15.081042 2.151458 15.526283 1.100242 8.507808 12.919882 3.738291 14.320637 4.747517 10.469785 6.156906 12.102058 6.850314 15.205734 15.209835 16.626449 1.796840 1.796949 0.000000 C17H14O5 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 0 284.1788999999998 AuxInfo=1/0/N:20,21,10,12,11,13,14,16,15,17,18,19,6,7,8,9,22,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s3s6;s4s7;s18;s19;s1s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4116406 0.0734726 0.0698999 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 9572 LenP2D= 30245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.28D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1030.56145252373 -1028.75516594379 1.806286579938 -1030.04028045091 -1.285114507119 -1030.87739749374 -0.837117042831 -1030.83921924048 0.038178253260 -1030.94990195804 -0.110682717559 -1031.03395965205 -0.084057694010 -1031.03591769368 -0.001958041631 -1031.03692356469 -0.001005871013 -1031.03694701480 -0.000023450107 -1031.03694941598 -0.000002401185 -1031.03692855195 0.000020864038 -1031.03692854104 0.000000010908 -1031.03692872288 -0.000000181838 -1031.03692879146 -0.000000068580 -1031.03692881018 -0.000000018727 -1031.03692881146 -0.000000001273 -1031.03692881149 -0.000000000035 -1031.03692881151 -0.000000000021 -1031.03692881 19 1.026193802127e+03 -5.488192845397e+03 1.890239457102e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409037. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 8.70D+02 2.20D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 3.28D+02 4.38D+00. 108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.04D+00 1.09D-01. 108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 8.19D-04 2.48D-03. 88 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.52D-07 4.55D-05. 20 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.36D-11 4.24D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.94D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.02D-14 Solved reduced A of dimension 542 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.089 0.001 194.151 0.128 -0.026 86.694 630.334 -0.002 436.946 0.662 -0.094 131.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2436.500S 2017-05-18T14:55:30.000+02:00 -18.85440 -18.85440 -18.80277 -18.76053 -18.76052 -10.11335 -10.00475 -10.00474 -9.99926 -9.99926 -9.93826 -9.93826 -9.93553 -9.93553 -9.93381 -9.93381 -9.93364 -9.93364 -9.93092 -9.93091 -9.90713 -9.90713 -1.08627 -1.01101 -0.98530 -0.95519 -0.95519 -0.81345 -0.80604 -0.74228 -0.72013 -0.70703 -0.70657 -0.68764 -0.67584 -0.64348 -0.60167 -0.58209 -0.58187 -0.54977 -0.52230 -0.51609 -0.51583 -0.46834 -0.46743 -0.45045 -0.44447 -0.43990 -0.43825 -0.42133 -0.41896 -0.40711 -0.40633 -0.40615 -0.40174 -0.39166 -0.39122 -0.38239 -0.37185 -0.37005 -0.36196 -0.35821 -0.34970 -0.34119 -0.33966 -0.33835 -0.33054 -0.33002 -0.32286 -0.30961 -0.30901 -0.27009 -0.25542 -0.25513 -0.24568 -0.23428 -0.20990 -0.20981 -0.11122 -0.10252 -0.06660 -0.06424 -0.05978 -0.01648 -0.01089 0.00782 0.05935 0.07403 0.08841 0.08875 0.08885 0.08983 0.10967 0.11231 0.12732 0.12783 0.12845 0.12929 0.13399 0.13632 0.14918 0.14927 0.16463 0.16465 0.16761 0.17339 0.18051 0.18126 0.19248 0.19536 0.21090 0.21305 0.21401 0.23255 0.23943 0.24254 0.24322 0.25421 0.25607 0.26112 0.26247 0.26694 0.27375 0.28922 0.29205 0.29974 0.30542 0.31313 0.31796 0.31939 0.32320 0.32374 0.32547 0.32763 0.34470 0.34599 0.34970 0.36153 0.36619 0.36924 0.37216 0.38103 0.38556 0.38590 0.39173 0.39565 0.40375 0.40383 0.41835 0.42430 0.42878 0.43475 0.43484 0.43564 0.43868 0.45041 0.45148 0.47886 0.48007 0.48611 0.50448 0.51443 0.56000 0.57396 0.58585 0.58859 0.59783 0.60754 0.60856 0.61462 0.64626 0.65020 0.66048 0.66071 0.66124 0.66764 0.73129 0.73329 0.73824 0.74933 0.75152 0.77009 0.79659 0.80477 0.81422 0.81727 0.83807 0.86806 0.87310 0.89010 0.89258 0.90557 0.90569 0.91305 0.92954 0.94237 0.94314 0.96556 1.00790 1.02554 1.03117 1.03641 1.04756 1.04812 1.07624 1.08583 1.08636 1.09758 1.10364 1.10366 1.18394 1.18399 1.21401 1.25827 1.27494 1.28843 1.33670 1.34355 1.43543 1.44634 1.48881 1.61683 1.64595 1.64689 1.66916 1.74826 22.24886 22.28196 22.32819 22.47106 22.47527 22.54292 22.54817 22.55070 22.55106 22.60176 22.60176 22.64304 22.64327 22.69841 22.70189 22.75224 22.75640 41.45372 41.47908 41.51191 41.53155 41.53180 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 O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.253213 -0.253212 -0.222186 -0.222172 -0.243011 0.307509 0.307526 0.349592 0.349618 -0.330850 -0.330847 -0.325781 -0.325793 -0.317602 -0.317618 -0.394698 -0.394702 0.124077 0.124061 -0.787371 -0.787366 0.252775 0.246956 0.246962 0.285749 0.285743 0.300944 0.300948 0.270005 0.270007 0.239230 0.239110 0.263637 0.239152 0.239184 0.263636 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O C C C C C C C C C C C C C C C C C -0.253213 -0.253212 -0.222186 -0.222172 -0.243011 0.307509 0.307526 0.349592 0.349618 -0.083894 -0.083885 -0.040032 -0.040050 -0.016658 -0.016670 -0.124693 -0.124694 0.124077 0.124061 -0.045394 -0.045395 0.252775 0.00000 -3.68074207e-05 1.57622624e+00 1.94414921e-03 3.92088530e+02 5.29625010e-04 1.94151073e+02 1.27810368e-01 -2.57718458e-02 8.66940268e+01 -2.5868 0.0005 0.0008 0.0010 2.7421 11.7096 16.8629 18.1453 41.8626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8436 18.1446 41.8597 42.7844 52.5408 67.6922 68.6421 112.5183 127.2364 144.3416 144.5072 144.7212 165.6467 186.8368 245.7522 290.7609 298.4383 306.0651 348.4454 366.4951 403.4250 412.2017 412.6154 445.4935 475.6552 488.4159 491.1757 548.1788 583.1173 590.6206 591.6477 613.7040 625.4409 650.1119 665.3187 697.8007 716.4022 733.5407 734.7009 789.9945 808.7177 844.2703 845.9893 860.2577 862.0435 946.1401 946.7124 955.8013 977.4308 978.7146 999.0068 999.1422 1004.8373 1007.4584 1027.8449 1027.8561 1072.1967 1073.7086 1116.8616 1117.6627 1130.9371 1143.5849 1172.7475 1197.1017 1220.3672 1272.3714 1274.8536 1302.0826 1302.6346 1368.3005 1368.4388 1383.2263 1383.5358 1414.2053 1414.8533 1446.7075 1446.8496 1463.0167 1463.0218 1486.8963 1489.0644 1566.8085 1568.9873 1603.9055 1604.2378 1612.1689 1612.9891 1638.1638 2985.2732 2985.3100 3069.4332 3069.4880 3126.2705 3126.3091 3153.7437 3153.8221 3157.3842 3157.4109 3178.0006 3178.0429 3206.8034 3207.1048 3.7303 8.9711 10.6457 6.5258 7.1106 4.0704 3.9443 7.8051 5.5990 1.4877 1.0368 2.4304 7.4136 5.2633 5.7639 6.2071 6.7076 5.8399 5.0934 8.1391 4.3981 2.9712 2.9748 3.9153 5.3342 3.2889 3.2825 5.7991 4.4738 2.4239 2.4185 7.3806 7.1489 5.0674 12.5081 9.4449 5.9368 3.6223 3.6413 6.6389 9.6581 1.2802 1.2717 1.4486 1.4626 2.2080 2.3382 7.3418 1.3238 1.3214 1.3569 1.3568 3.1471 2.9346 1.8215 1.8209 2.4830 2.3643 1.3787 1.2808 7.1101 2.7918 1.4646 1.3042 2.5082 3.9002 4.1856 1.2721 1.2662 1.3269 1.3286 5.2846 5.3408 3.6141 3.7214 1.0962 1.0934 1.0494 1.0494 2.4416 2.4924 7.1868 7.0902 7.9158 7.9790 6.6430 6.5877 11.2053 1.0377 1.0376 1.0969 1.0969 1.0991 1.0991 1.0904 1.0904 1.0890 1.0890 1.0970 1.0970 1.0943 1.0943 0.0006 0.0017 0.0110 0.0070 0.0116 0.0110 0.0109 0.0582 0.0534 0.0183 0.0128 0.0300 0.1199 0.1083 0.2051 0.3092 0.3520 0.3223 0.3644 0.6441 0.4217 0.2974 0.2984 0.4578 0.7111 0.4623 0.4666 1.0267 0.8963 0.4982 0.4988 1.6378 1.6476 1.2619 3.2621 2.7096 1.7952 1.1484 1.1580 2.4411 3.7216 0.5376 0.5363 0.6316 0.6404 1.1646 1.2347 3.9517 0.7451 0.7457 0.7979 0.7980 1.8722 1.7549 1.1338 1.1334 1.6818 1.6059 1.0133 0.9427 5.3580 2.1512 1.1868 1.1012 2.2008 3.7202 4.0080 1.2707 1.2659 1.4637 1.4658 5.9573 6.0233 4.2587 4.3891 1.3518 1.3486 1.3234 1.3234 3.1804 3.2560 10.3948 10.2836 11.9978 12.0986 10.1727 10.0983 17.7170 5.4484 5.4485 6.0890 6.0893 6.3289 6.3291 6.3898 6.3901 6.3961 6.3962 6.5280 6.5282 6.6306 6.6313 0.0004 0.5516 5.9203 0.1824 0.0002 0.0006 5.2917 2.1519 8.4416 0.0060 0.7955 0.0003 0.0500 3.3143 0.1236 0.6783 0.0004 4.0188 0.8940 25.5502 2.3422 0.0001 0.1217 3.4400 0.0106 0.0011 13.0500 30.8613 10.4156 0.0022 28.5743 2.8206 0.9760 13.1576 19.5701 0.0967 0.6854 0.0000 1.2682 37.3697 4.1397 0.0013 31.0842 0.0086 146.8452 136.2367 8.6183 8.5608 0.0002 1.8618 0.0006 1.8823 63.8503 0.1611 0.0141 2.4483 36.8946 2.3980 130.7319 32.3805 3077.4504 159.2268 0.0186 79.7666 3.8674 415.7630 53.5487 0.0001 0.1798 21.0381 79.0139 10.1738 0.0156 73.7889 45.0190 57.2832 7.1594 2.1923 40.6529 85.6274 0.2126 300.3951 16.0736 93.9995 149.2833 7.6303 60.4403 167.5202 3.2452 3.4065 11.0930 12.6847 31.8978 4.6162 3.4017 12.4881 0.0274 0.0371 4.6594 2.1487 6.2457 0.5266 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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