Gaussian 09 GINC-KIMIK2028 CBGUSER 000248830 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.17079999999993 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,13,2,3,1/CRV:10.3,12.1/rA:33SOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27068.inp" -scrdir="/scratch/" chk=000248830.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000248830 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 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 10 12 13 33 13 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 28 29 30 13 31 32 1.8218 1.8084 1.3836 0.9943 1.2053 1.5347 1.5344 1.1074 1.1073 1.5345 1.1071 1.1072 1.5372 1.1074 1.1072 1.5353 1.107 1.107 1.5231 1.1099 1.1103 1.5271 1.1076 1.1076 1.1107 1.1047 1.096 1.0959 1.0957 1.4893 1.1088 1.1136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 1 1 1 8 8 26 9 9 9 28 28 29 1 1 1 13 13 31 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 12 33 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 13 31 32 31 32 32 3 12 12 102.7232 112.4908 111.382 109.8314 109.8344 109.9352 109.9529 105.7517 111.3916 109.9057 109.8999 109.8458 109.8423 105.8041 111.225 109.8491 109.8535 109.9187 109.9736 105.8827 111.4839 109.9857 109.9814 109.7681 109.7662 105.6933 110.7009 109.4664 109.5158 110.7153 110.518 105.8027 111.6979 109.8691 109.8717 109.6967 109.6985 105.8385 106.2048 110.0438 110.0816 111.6707 111.7747 107.0942 111.6248 111.6273 111.1886 107.3584 107.4033 107.4069 106.8191 112.0938 107.9149 112.2555 110.8655 106.8533 119.6888 109.7093 130.6012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 12 12 12 10 10 10 33 33 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 31 31 32 32 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 12 12 12 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 8 26 27 13 31 32 3 12 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 2 3 2 3 2 3 -166.1339 -45.1116 72.6975 79.2431 -44.1051 -161.4969 -2.0929 178.1626 -179.9708 58.0491 -57.9992 -57.9351 -179.9152 64.0365 57.969 -64.011 179.9406 -179.9877 58.0904 -57.9934 58.0366 -63.8853 -179.9691 -57.9961 -179.918 63.9982 179.9978 -58.0034 58.0044 -57.9875 64.0113 -179.9809 57.9929 179.9917 -64.0005 -179.7572 57.9239 -57.6526 -57.8757 179.8054 64.2288 58.3183 -64.0006 -179.5772 -179.9995 -58.0279 58.0246 57.8761 179.8478 -64.0997 -57.8819 64.0897 -179.8578 -179.1631 60.8672 -59.0885 -57.5766 -177.5463 62.4981 59.3211 -60.6487 179.3957 60.0588 -60.1012 179.9756 -62.0121 177.8279 57.9047 -177.8658 61.9742 -57.949 -79.5445 100.7479 43.7033 -136.0043 163.1248 -16.5828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 36378 LenC2= 6233 LenP2D= 19653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.58D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00272 0.00300 0.00304 0.00308 0.00310 0.00408 0.00414 0.00724 0.00807 0.01937 0.03410 0.03418 0.03428 0.03470 0.03482 0.03617 0.04336 0.04748 0.04770 0.04775 0.04781 0.04804 0.04826 0.04957 0.05327 0.05481 0.05567 0.06485 0.06987 0.08193 0.08323 0.08398 0.08405 0.08425 0.08430 0.10905 0.11481 0.12167 0.12228 0.12251 0.12263 0.12276 0.12281 0.13533 0.13665 0.15958 0.16000 0.16018 0.16346 0.18340 0.19653 0.21904 0.21908 0.21911 0.21920 0.21976 0.22400 0.23635 0.24769 0.25205 0.26246 0.28779 0.28954 0.29004 0.29015 0.29364 0.29782 0.30159 0.31918 0.32305 0.32606 0.32626 0.32698 0.32725 0.32854 0.32858 0.32877 0.32883 0.32894 0.32903 0.32906 0.32915 0.32920 0.33192 0.33372 0.33945 0.34134 0.34180 0.35618 0.48200 0.48932 0.97438 RFO step: Lambda=-7.84304563D-08. 1 2 3 0.00208581 0.00000331 0.00000000 0.00000177 0.00000096 0.00000096 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 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 D77 3.59441 3.58998 2.66305 1.88169 2.36066 2.92049 2.92098 2.09741 2.09760 2.92039 2.09811 2.09820 2.92580 2.09719 2.09733 2.92137 2.09816 2.09807 2.90577 2.09475 2.09371 2.91787 2.09631 2.09622 2.08333 2.08814 2.09100 2.09099 2.08926 2.85348 2.08087 2.07704 1.74380 1.90023 1.97539 1.90734 1.90714 1.90766 1.90724 1.85520 1.97727 1.90759 1.90739 1.90664 1.90647 1.85446 1.96805 1.90760 1.90699 1.90961 1.91063 1.85770 1.97788 1.90825 1.90852 1.90559 1.90561 1.85389 1.95160 1.90721 1.91031 1.91674 1.91113 1.86480 1.97169 1.90499 1.90513 1.91161 1.91224 1.85447 1.90458 1.87647 1.87980 1.95124 1.94079 1.90847 1.93657 1.93709 1.94713 1.87755 1.88144 1.88126 1.94103 1.88876 1.84958 1.94370 1.90952 1.92905 2.12849 1.93880 2.21579 -3.05022 -0.93076 1.12412 1.45417 -0.68608 -2.75545 -0.02967 3.09779 3.13939 1.00896 -1.01373 -1.01353 3.13924 1.11654 1.00979 -1.12063 3.13986 3.14054 1.01256 -1.01380 1.01044 -1.11753 3.13929 -1.01311 -3.14108 1.11574 3.13982 -1.01339 1.00963 -1.01242 1.11756 3.14058 1.00923 3.13921 -1.12095 -3.13702 1.02037 -1.01617 -1.01018 -3.13597 1.11067 1.01938 -1.10642 3.14022 3.14112 -1.01093 1.00908 1.00966 3.14079 -1.12239 -1.01026 1.12088 3.14088 -3.11766 1.09212 -1.04652 -0.99736 -3.07076 1.07379 1.04515 -1.02825 3.11630 1.04121 -1.04543 3.13942 -1.08621 3.11034 1.01200 -3.11393 1.08262 -1.01572 -1.38797 1.73862 0.72028 -2.43632 2.85797 -0.29863 0.00002 0.00008 0.00006 0.00002 0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00005 -0.00001 0.00001 0.00004 -0.00003 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00002 0.00007 0.00004 -0.00002 -0.00002 0.00005 -0.00001 -0.00002 0.00008 0.00000 -0.00004 0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00009 -0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00005 -0.00026 0.00009 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00007 0.00000 -0.00003 -0.00002 0.00000 -0.00003 0.00004 0.00002 -0.00002 0.00005 -0.00007 -0.00004 0.00007 0.00002 -0.00004 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00002 -0.00005 -0.00001 0.00007 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00019 -0.00002 -0.00001 -0.00017 -0.00001 0.00003 0.00000 -0.00001 0.00005 -0.00003 -0.00001 0.00000 -0.00028 -0.00002 -0.00005 0.00007 -0.00006 0.00033 0.00010 -0.00018 0.00007 0.00146 0.00135 0.00137 0.00045 0.00055 0.00020 0.00018 0.00008 -0.00003 -0.00006 -0.00001 -0.00002 -0.00005 0.00000 -0.00008 -0.00011 -0.00005 -0.00036 -0.00047 -0.00043 -0.00037 -0.00048 -0.00044 -0.00031 -0.00042 -0.00038 -0.00031 -0.00025 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0.00001 0.00025 -0.00029 0.00010 -0.00018 0.00005 0.00008 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00066 0.00004 -0.00016 0.00033 0.00017 0.00024 0.00022 -0.00015 -0.00008 0.00245 0.00220 0.00219 0.00106 0.00105 0.00082 0.00011 -0.00022 -0.00008 -0.00009 -0.00010 -0.00011 -0.00012 -0.00013 -0.00012 -0.00013 -0.00014 -0.00071 -0.00066 -0.00071 -0.00067 -0.00062 -0.00067 -0.00069 -0.00064 -0.00069 -0.00046 -0.00043 -0.00042 -0.00044 -0.00041 -0.00041 -0.00042 -0.00039 -0.00039 -0.00078 -0.00087 -0.00081 -0.00078 -0.00087 -0.00081 -0.00078 -0.00087 -0.00081 -0.00002 0.00000 -0.00001 -0.00005 -0.00004 -0.00004 -0.00007 -0.00005 -0.00006 -0.00139 -0.00108 -0.00108 -0.00139 -0.00108 -0.00109 -0.00137 -0.00106 -0.00106 0.00007 0.00008 0.00007 0.00008 0.00009 0.00008 0.00007 0.00007 0.00007 -0.00277 -0.00312 -0.00295 -0.00329 -0.00230 -0.00264 3.59458 3.59056 2.66315 1.88170 2.36066 2.92052 2.92095 2.09742 2.09761 2.92039 2.09813 2.09821 2.92587 2.09722 2.09733 2.92138 2.09817 2.09809 2.90565 2.09478 2.09370 2.91786 2.09631 2.09623 2.08341 2.08811 2.09104 2.09103 2.08930 2.85363 2.08080 2.07705 1.74356 1.90015 1.97541 1.90731 1.90714 1.90764 1.90727 1.85521 1.97728 1.90760 1.90736 1.90663 1.90647 1.85448 1.96799 1.90765 1.90701 1.90957 1.91065 1.85771 1.97790 1.90827 1.90848 1.90560 1.90559 1.85391 1.95159 1.90716 1.91031 1.91684 1.91112 1.86478 1.97171 1.90496 1.90513 1.91163 1.91223 1.85448 1.90484 1.87618 1.87990 1.95105 1.94084 1.90855 1.93658 1.93709 1.94712 1.87755 1.88143 1.88127 1.94037 1.88880 1.84943 1.94403 1.90970 1.92929 2.12872 1.93865 2.21571 -3.04778 -0.92856 1.12631 1.45524 -0.68503 -2.75463 -0.02956 3.09757 3.13930 1.00887 -1.01383 -1.01364 3.13912 1.11641 1.00967 -1.12076 3.13972 3.13983 1.01191 -1.01451 1.00977 -1.11816 3.13861 -1.01379 3.14147 1.11505 3.13935 -1.01382 1.00920 -1.01286 1.11715 3.14017 1.00881 3.13882 -1.12134 -3.13780 1.01951 -1.01698 -1.01096 -3.13684 1.10986 1.01860 -1.10728 3.13941 3.14110 -1.01093 1.00907 1.00960 3.14075 -1.12243 -1.01032 1.12083 3.14083 -3.11905 1.09104 -1.04760 -0.99875 -3.07185 1.07270 1.04379 -1.02931 3.11524 1.04128 -1.04535 3.13949 -1.08613 3.11043 1.01208 -3.11386 1.08270 -1.01565 -1.39074 1.73550 0.71733 -2.43962 2.85568 -0.30127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000013 0.008832 0.002086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.512014e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 10 12 13 33 13 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 28 29 30 13 31 32 1.9021 1.8997 1.4092 0.9957 1.2492 1.5455 1.5457 1.1099 1.11 1.5454 1.1103 1.1103 1.5483 1.1098 1.1099 1.5459 1.1103 1.1102 1.5377 1.1085 1.1079 1.5441 1.1093 1.1093 1.1024 1.105 1.1065 1.1065 1.1056 1.51 1.1012 1.0991 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 1 1 1 8 8 26 9 9 9 28 28 29 1 1 1 13 13 31 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 12 33 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 13 31 32 31 32 32 3 12 12 99.9122 108.8754 113.1818 109.2827 109.2711 109.3007 109.2771 106.2954 113.2895 109.2966 109.2856 109.2424 109.2328 106.2525 112.7607 109.2974 109.2624 109.4124 109.4709 106.4385 113.3242 109.3348 109.3499 109.1825 109.1833 106.2201 111.8186 109.2752 109.4527 109.8208 109.4998 106.8452 112.9696 109.148 109.156 109.5273 109.5636 106.2532 109.1245 107.5136 107.7046 111.7975 111.199 109.3472 110.9571 110.9872 111.5623 107.576 107.7983 107.7881 111.2131 108.2179 105.9732 111.3658 109.4076 110.5262 121.9538 111.0849 126.9556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 12 12 12 10 10 10 33 33 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 31 31 32 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 10 10 10 12 12 12 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 8 26 27 13 31 32 3 12 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 2 3 2 3 2 -174.7648 -53.3287 64.4076 83.3181 -39.3092 -157.8754 -1.7 177.49 179.8736 57.8093 -58.0825 -58.0707 179.865 63.9732 57.8566 -64.2076 179.9006 179.9397 58.0157 -58.0865 57.8941 -64.0299 179.8679 -58.0467 180.0293 63.9271 179.8983 -58.0629 57.8475 -58.0072 64.0317 179.942 57.8249 179.8637 -64.226 -179.7379 58.4631 -58.2225 -57.8788 -179.6778 63.6366 58.406 -63.393 179.9214 179.9728 -57.9222 57.8158 57.8491 179.9541 -64.3079 -57.8835 64.2215 179.9594 -178.6289 62.5737 -59.9612 -57.1443 -175.9418 61.5234 59.8829 -58.9145 178.5506 59.6567 -59.8985 179.8753 -62.2352 178.2096 57.9834 -178.415 62.0298 -58.1964 -79.5246 99.6153 41.2689 -139.5911 163.7499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.17079999999993 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,13,2,3,1/CRV:10.3,12.1/rA:33SOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.165633 0.000000 3.499699 2.240242 0.000000 5.209124 6.322012 7.721833 0.000000 6.569837 7.293456 8.913738 1.534675 0.000000 4.097426 4.980328 6.554314 1.534448 2.535126 0.000000 7.741942 8.647746 10.126577 2.535289 1.534471 3.899803 0.000000 2.680998 4.245790 5.437627 2.534796 3.900713 1.537150 5.070083 0.000000 9.078740 9.719931 11.350918 3.901603 2.537160 5.072287 1.535255 6.398841 0.000000 1.821833 3.050294 4.405163 3.882574 5.052652 2.517529 6.379153 1.523121 7.589811 0.000000 10.275129 11.063651 12.581388 5.069536 3.897309 6.394695 2.534252 7.604332 1.527056 8.895913 0.000000 1.808412 2.349946 2.450959 6.651034 7.869365 5.339476 9.169590 4.154232 10.403795 2.835605 11.693846 0.000000 2.654649 1.383553 1.205256 6.888947 8.046085 5.613726 9.333228 4.546756 10.528925 3.349265 11.814293 1.489349 0.000000 5.294837 6.313288 7.522956 1.107421 2.175949 2.177080 2.765400 2.766084 4.194400 4.177948 5.188717 6.768618 6.831337 0.000000 5.288022 6.906123 8.145174 1.107339 2.175926 2.177244 2.765684 2.766002 4.194621 4.180553 5.189059 6.875033 7.303323 1.765894 0.000000 6.774356 7.545839 9.280408 2.176680 1.107125 2.767147 2.175733 4.196277 2.767996 5.174347 4.189901 7.999103 8.316682 3.093471 2.539746 0.000000 6.779375 7.006848 8.738975 2.176624 1.107150 2.766670 2.175707 4.196056 2.767995 5.171875 4.189875 7.907449 7.905003 2.539841 3.093396 1.766118 0.000000 4.424592 4.549264 6.313261 2.175934 2.766630 1.107364 4.193827 2.179199 5.192035 2.748215 6.577365 5.394632 5.408452 2.539524 3.094026 3.091339 2.535706 0.000000 4.417226 5.342280 7.044232 2.175871 2.765862 1.107205 4.193637 2.179784 5.191517 2.752539 6.577159 5.528171 5.994408 3.093840 2.540482 2.535469 3.089407 1.767269 0.000000 7.796365 9.084428 10.453800 2.768112 2.177420 4.195938 1.106986 5.190792 2.175321 6.565990 2.765545 9.334421 9.644067 3.089655 2.536167 2.540736 3.093776 4.736801 4.395431 0.000000 7.800703 8.642264 9.976637 2.768065 2.177385 4.195577 1.107013 5.190594 2.175317 6.563999 2.765572 9.256024 9.291651 2.535758 3.090058 3.093771 2.540575 4.394631 4.736282 1.764606 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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 H 1S 2S 15 H 1S 2S 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 32 H 1S 2S 33 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|15 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S 0.74103 1.22737 0.97744 1.00824 1.07491 0.85466 1.78803 1.79676 1.81198 0.21243 0.21145 0.20896 0.56902 0.67616 0.87102 0.26085 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0.28760 0.51507 0.29014 0.51507 0.29060 0.51473 0.28804 0.51479 0.28868 0.51491 0.29242 0.51492 0.29246 0.51203 0.27475 0.51080 0.26925 0.51505 0.28839 0.51505 0.28821 0.50239 0.19795 0.51218 0.22857 0.51510 0.27146 0.51510 0.27143 0.51569 0.26589 0.50103 0.21765 0.49882 0.21021 0.47108 0.14836 1.9324 2.3389 0.4143 3.0621 -101.1614 -90.9330 -86.3477 -9.4032 -5.5819 -2.2391 -8.3474 1.8810 6.4664 -9.4032 -5.5819 -2.2391 19.1532 6.7582 -22.8936 -8.8937 44.5234 49.4573 -12.2420 15.6315 -6.7022 12.3188 -9687.3559 -365.8511 -437.3921 -206.9856 -257.1115 -64.4097 54.0643 98.9403 36.7781 -1580.5489 -1594.5018 -117.8051 -54.0526 33.7214 -76.0208 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 0 184.17079999999993 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,13,2,3,1/CRV:10.3,12.1/rA:33SOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.366331 0.000000 3.662879 2.325891 0.000000 5.381397 6.736747 8.266684 0.000000 6.758847 7.702715 9.455672 1.545459 0.000000 4.236440 5.329830 6.986395 1.545717 2.580391 0.000000 7.960885 9.109969 10.753370 2.581728 1.545403 3.963936 0.000000 2.810473 4.603057 5.869539 2.576458 3.961406 1.548266 5.158178 0.000000 9.315548 10.179100 11.974205 3.965518 2.582629 5.163020 1.545923 6.506736 0.000000 1.902081 3.294878 4.656885 3.940194 5.136007 2.555625 6.484168 1.537665 7.718631 0.000000 10.535793 11.568742 13.271242 5.157971 3.960996 6.504571 2.576250 7.734409 1.544071 9.044828 0.000000 1.899733 2.407707 2.471575 6.826972 8.041381 5.462551 9.386779 4.300703 10.623181 2.910487 11.951198 0.000000 2.822234 1.409223 1.249206 7.282978 8.429601 5.924084 9.782265 4.878165 10.972087 3.545553 12.310847 1.509998 0.000000 5.466905 6.784026 8.164276 1.109900 2.180186 2.180646 2.811586 2.802476 4.253556 4.229120 5.276231 6.995391 7.298717 0.000000 5.455917 7.301926 8.661331 1.110002 2.180112 2.180415 2.809768 2.803349 4.253342 4.232281 5.274886 7.033818 7.678684 1.776331 0.000000 6.953017 7.890900 9.729728 2.180643 1.110273 2.808061 2.179891 4.250997 2.811538 5.254169 4.250133 8.118965 8.625855 3.095893 2.536331 0.000000 6.963055 7.416797 9.292003 2.180535 1.110319 2.810047 2.179800 4.251603 2.809978 5.253571 4.249331 8.087746 8.291595 2.534716 3.095817 1.776383 0.000000 4.553099 4.905580 6.761502 2.180519 2.809566 1.109787 4.252520 2.184245 5.281474 2.781669 6.685312 5.528344 5.724031 2.535506 3.095700 3.131710 2.582088 0.000000 4.539724 5.601156 7.354670 2.180118 2.809599 1.109858 4.251009 2.185055 5.281288 2.786806 6.684003 5.577208 6.201973 3.095569 2.534019 2.579954 3.135565 1.777786 0.000000 8.013515 9.537227 11.061726 2.812487 2.181108 4.253425 1.110299 5.277261 2.179590 6.667432 2.801925 9.540031 10.082235 3.138028 2.583545 2.535377 3.096135 4.788230 4.443784 0.000000 8.020608 9.148127 10.677547 2.811020 2.181267 4.253861 1.110249 5.276246 2.179563 6.665806 2.802188 9.512244 9.796710 2.583993 3.132715 3.096277 2.536779 4.447853 4.787276 1.775972 0.000000 2.952700 5.395751 6.414272 2.806681 4.248918 2.181506 5.276617 1.108493 6.685696 2.179240 7.813229 4.621716 5.451400 3.130167 2.576291 4.442011 4.785209 3.097274 2.535018 5.159833 5.456249 0.000000 2.973396 4.670854 5.724493 2.807345 4.249834 2.183396 5.277984 1.107945 6.686408 2.174701 7.814420 4.563719 4.901453 2.576339 3.130542 4.785345 4.443272 2.538122 3.099013 5.459334 5.160326 1.779916 0.000000 9.461665 9.961882 11.842401 4.250635 2.809145 5.278939 2.178412 6.684401 1.109317 7.794570 2.181699 10.655470 10.863561 4.442549 4.784993 3.133761 2.579521 5.161608 5.459556 3.093470 2.532943 7.035727 6.807753 0.000000 9.455186 10.319351 12.189086 4.251256 2.808420 5.277969 2.178481 6.684746 1.109269 7.795338 2.182131 10.679629 11.120897 4.785699 4.444959 2.580470 3.130126 5.456715 5.160424 2.533642 3.093465 6.808247 7.036632 1.774787 0.000000 2.468884 2.504924 4.237702 4.283077 5.322156 2.849789 6.724837 2.199717 7.866360 1.102449 9.238658 2.969068 3.130733 4.462134 4.813708 5.508434 5.206356 2.624532 3.186829 7.076353 6.842980 3.108173 2.530318 7.785793 7.990843 0.000000 2.473312 3.696336 5.160253 4.262957 5.293485 2.821062 6.700633 2.194140 7.837813 1.104994 9.213157 3.080292 3.960123 4.794178 4.455220 5.176567 5.473274 3.142637 2.596623 6.825828 7.052580 2.544566 3.102570 7.957871 7.757035 1.800990 0.000000 10.619619 11.632698 13.246209 5.314453 4.282753 6.720974 2.841676 7.851874 2.197885 9.212576 1.106511 12.086869 12.358286 5.198348 5.492607 4.813679 4.472172 6.844666 7.070535 3.162324 2.614367 7.974724 7.774685 2.548198 3.108299 9.360190 9.507380 0.000000 10.616662 11.944295 13.561467 5.317591 4.284234 6.722571 2.844022 7.854912 2.198263 9.215758 1.106506 12.110891 12.588935 5.499061 5.200215 4.472646 4.814244 7.073245 6.842901 2.616673 3.166027 7.776498 7.979951 3.108230 2.547823 9.534779 9.341253 1.785543 0.000000 11.475893 12.344878 14.134458 6.098426 4.781144 7.359714 3.539975 8.666026 2.204823 9.914579 1.105587 12.821043 13.154552 6.265544 6.265549 4.939657 4.937546 7.463533 7.463440 3.819143 3.818291 8.784295 8.784689 2.529497 2.531374 10.058912 10.031479 1.787333 1.787214 0.000000 2.475784 2.569235 3.270208 6.758284 7.842425 5.303118 9.258814 4.361851 10.403960 2.860796 11.790304 1.101152 2.168910 7.087592 6.975956 7.779715 7.882351 5.359539 5.211463 9.420289 9.504250 4.690191 4.856138 10.431504 10.354373 2.925005 2.648057 12.019469 11.954576 12.607163 0.000000 2.442592 3.331015 2.643901 7.683635 8.957299 6.380248 10.258944 5.120905 11.538118 3.833340 12.831731 1.099121 2.142693 7.840165 7.782686 9.021427 9.072935 6.539447 6.470508 10.335137 10.378730 5.268454 5.353685 11.625182 11.585716 4.027644 3.939727 12.965316 12.932436 13.727465 1.808134 0.000000 4.181094 0.995747 2.395560 7.280011 8.187140 5.943222 9.560046 5.293636 10.587506 4.120487 11.959286 3.270910 1.971127 7.222304 7.930510 8.452026 7.793891 5.386966 6.306130 10.066041 9.519528 6.157259 5.212692 10.283847 10.790637 3.223397 4.610502 11.959876 12.403080 12.713121 3.523483 4.083114 0.000000 2.2103588 0.1361197 0.1316887 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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 36378 LenC2= 6110 LenP2D= 19211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.67D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 167 167 167 167 167 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -940.371346128561 -940.406403007475 -0.035056878915 -940.669862602572 -0.263459595097 -940.470788750327 0.199073852245 -940.754733567430 -0.283944817103 -940.771610715246 -0.016877147816 -940.771950417415 -0.000339702168 -940.771957520963 -0.000007103549 -940.771958994361 -0.000001473398 -940.771907096194 0.000051898167 -940.771907291304 -0.000000195110 -940.771907278509 0.000000012795 -940.771907303151 -0.000000024642 -940.771907303500 -0.000000000349 -940.771907303572 -0.000000000072 -940.771907303587 -0.000000000015 -940.771907303586 0.000000000001 -940.771907304 17 9.375670627789e+02 -3.934996813533e+03 1.194683611946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.60266511e-01 9.20211198e-01 1.62989402e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004863368 -0.033862886 0.014146693 0.021063048 0.024375332 -0.002906939 -0.047117842 -0.041505845 -0.036600592 -0.000462312 0.005479370 -0.000096114 0.000360474 -0.006153586 0.000046578 -0.000731137 -0.004620986 0.000644716 0.000902535 0.005929491 -0.000229694 0.006634897 0.000827064 -0.000867847 0.001053999 -0.000461469 -0.000127933 0.008494015 0.016603651 -0.005364341 0.005719157 0.002426237 -0.000874488 -0.029309788 0.010311322 0.013982133 0.018877184 0.032007772 0.021945909 -0.000336329 0.000197303 -0.001817568 0.000199102 0.000206500 0.001916581 0.000278899 0.000013654 0.002022227 -0.000288898 0.000022861 -0.002035498 -0.000233009 -0.000146347 -0.001827781 0.000488031 -0.000005031 0.001875731 0.000316882 -0.000035898 0.002191881 -0.000303078 -0.000042284 -0.002167071 -0.000343519 0.001352011 0.000515252 -0.001378616 0.002192471 0.000403562 -0.001040122 -0.000052758 -0.001107660 -0.000681194 -0.000036843 0.001344775 0.000747690 -0.005114844 0.002791241 0.001023630 -0.001168285 0.002027269 -0.001218437 -0.003818941 -0.005545993 0.000432185 -0.003740016 0.005722156 0.006106090 0.003478188 -0.000907440 0.002540873 -0.002704055 -0.004140252 0.006315621 0.001891132 -0.006093490 -0.002973399 -0.003844286 0.001133999 0.047117842 0.010861570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -940.786119453474 -940.786144059363 -0.000024605889 -940.786144023894 0.000000035468 -940.786144254368 -0.000000230474 -940.786144297612 -0.000000043244 -940.786144312934 -0.000000015322 -940.786144313842 -0.000000000908 -940.786144313852 -0.000000000011 -940.786144313850 0.000000000003 -940.786144314 9 9.368836733088e+02 -3.888537511230e+03 1.171848257116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.084996 -18.817028 -18.772879 -10.045445 -9.945480 -9.923628 -9.901329 -9.895749 -9.890574 -9.888078 -9.888011 -9.886206 -9.879155 -7.685334 -5.709191 -5.704142 -5.693785 -1.021256 -0.942014 -0.749026 -0.729957 -0.711391 -0.682069 -0.645241 -0.607266 -0.571867 -0.547631 -0.525955 -0.517118 -0.510479 -0.451598 -0.434400 -0.420889 -0.414182 -0.411521 -0.391503 -0.386588 -0.380822 -0.375763 -0.355006 -0.352332 -0.348975 -0.344285 -0.318240 -0.317409 -0.311347 -0.293913 -0.293298 -0.282504 -0.280081 -0.279782 -0.277789 -0.273283 -0.261526 -0.241446 -0.195146 -0.070635 0.005241 0.025839 0.033618 0.080706 0.088558 0.091307 0.096115 0.114428 0.118076 0.124192 0.135552 0.137276 0.145574 0.151466 0.155498 0.159369 0.162093 0.168483 0.169576 0.179007 0.181445 0.192541 0.194192 0.198241 0.205035 0.207538 0.217062 0.228699 0.233759 0.240711 0.242480 0.248947 0.260831 0.276560 0.278291 0.287237 0.299109 0.303044 0.305951 0.307899 0.315355 0.318120 0.332486 0.352794 0.363301 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2.577729 2.573248 2.674926 2.658729 2.699142 2.550896 2.559529 2.548232 2.557248 2.590762 2.680618 2.783745 2.608754 2.834627 2.675741 2.754203 2.852008 4.805653 5.109697 13.874125 13.853069 13.868073 29.720047 57.404837 57.415310 57.413449 57.398474 57.403681 57.403514 57.392121 57.379419 57.375454 57.371499 105.855576 105.845009 495.185102 9.368836733088D+02 PT1194.800S 2018-01-26T21:00:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.231049 -0.427399 -0.193448 -0.385149 -0.380108 -0.379738 -0.359615 -0.347468 -0.359534 -0.715725 -0.709306 -0.774495 0.253233 0.198367 0.197622 0.194789 0.194330 0.197230 0.196529 0.192669 0.192620 0.213218 0.219946 0.196564 0.196739 0.299657 0.259244 0.213435 0.213467 0.218422 0.281319 0.290972 0.380562 0.00000 -9.92363 -9.90133 -9.89575 -9.89057 -9.88808 -9.88801 -9.88621 -9.87915 -7.68533 -5.70919 -5.70414 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08500 -18.81703 -18.77288 -10.04544 -9.94548 -9.92363 -9.90133 -9.89575 -9.89057 -9.88808 -9.88801 -9.88621 -9.87915 -7.68533 -5.70919 -5.70414 -5.69378 -1.02126 -0.94201 -0.74903 -0.72996 -0.71139 -0.68207 -0.64524 -0.60727 -0.57187 -0.54763 -0.52595 -0.51712 -0.51048 -0.45160 -0.43440 -0.42089 -0.41418 -0.41152 -0.39150 -0.38659 -0.38082 -0.37576 -0.35501 -0.35233 -0.34898 -0.34428 -0.31824 -0.31741 -0.31135 -0.29391 -0.29330 -0.28250 -0.28008 -0.27978 -0.27779 -0.27328 -0.26153 -0.24145 -0.19515 -0.07063 0.00524 0.02584 0.03362 0.08071 0.08856 0.09131 0.09612 0.11443 0.11808 0.12419 0.13555 0.13728 0.14557 0.15147 0.15550 0.15937 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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 H 1S 2S 15 H 1S 2S 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 32 H 1S 2S 33 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|15 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S 0.74107 1.22730 0.97829 1.00806 1.07883 0.87554 1.78722 1.79465 1.81227 0.21293 0.21221 0.20921 0.55222 0.64230 0.87111 0.31287 0.54478 0.96181 1.13239 0.85938 0.95505 0.88682 1.20630 1.17734 1.05666 0.44915 0.42366 0.27357 1.13256 0.85914 0.98011 0.84805 1.04904 1.09912 1.22235 0.28577 0.37409 0.37579 1.17431 0.81422 0.72387 0.61954 0.85696 0.87865 0.91590 0.04955 0.14066 0.20253 1.17431 0.81422 0.72396 0.61819 0.86013 0.87740 0.91379 0.04911 0.14291 0.19682 1.17431 0.81422 0.72421 0.62004 0.85516 0.87763 0.91705 0.05278 0.13769 0.19513 1.17432 0.81424 0.72493 0.61200 0.85872 0.87716 0.91358 0.04284 0.13784 0.19691 1.17429 0.81424 0.72254 0.62015 0.84339 0.88568 0.92927 0.02890 0.14065 0.18035 1.17431 0.81428 0.72453 0.60702 0.85368 0.87951 0.91556 0.04757 0.14424 0.19556 1.17436 0.81414 0.71769 0.79512 0.81574 0.85952 0.95324 0.08689 0.15003 0.31666 1.17426 0.81436 0.72496 0.68437 0.88086 0.90208 0.91584 0.16322 0.20328 0.23245 1.17428 0.81421 0.71688 0.80967 0.87947 0.91232 0.87740 0.19105 0.19793 0.15472 1.17473 0.81403 0.81533 0.20028 0.77968 0.73970 0.89230 0.10201 0.11427 0.09207 0.51349 0.29267 0.51346 0.29357 0.51356 0.29703 0.51353 0.29704 0.51332 0.29262 0.51340 0.29419 0.51344 0.29815 0.51346 0.29804 0.51201 0.27726 0.51167 0.27278 0.51415 0.29100 0.51417 0.29090 0.50806 0.20340 0.51155 0.23741 0.51090 0.27911 0.51090 0.27908 0.51137 0.27297 0.50419 0.22021 0.50439 0.20875 0.47287 0.14599 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 S O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.177314 -0.420336 -0.226023 -0.376188 -0.370842 -0.368220 -0.352527 -0.339453 -0.356269 -0.683403 -0.695671 -0.727935 0.275594 0.193836 0.192974 0.189415 0.189431 0.194063 0.192411 0.188408 0.188496 0.210734 0.215549 0.194841 0.194924 0.288539 0.251048 0.209994 0.210019 0.215657 0.275608 0.286867 0.381147 0.00000 9.41552864e-01 8.86377131e-01 1.12064219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3932 2.2529 0.2848 3.2991 -105.5818 -91.0076 -85.1160 -9.7874 -4.1986 -1.7047 -11.6800 2.8942 8.7858 -9.7874 -4.1986 -1.7047 87.1770 6.8017 -24.0030 -6.9482 49.6057 41.3847 -16.5451 14.7165 -7.2373 11.9973 -10812.7048 -396.5164 -380.5215 -211.4243 -268.7650 -44.7265 68.7705 101.8316 50.9571 -1695.3883 -1652.9447 -112.5391 -50.9660 35.2545 -69.8793 0 -940.7861443 3.398E-9 2.073E-5 -8.6838138,2.1517698,6.5320441,-7.2766965,-3.1215486,-1.2673955 C01 [X(C10H20O2S1)] 0.9415529 0.8863771 0.1120642 @ 0.000026152 -0.000065715 -0.000011275 0.000054872 0.000058633 0.000018687 -0.000033176 -0.000058132 -0.000029861 -0.000011254 0.000002157 0.000004968 0.000004489 -0.000003841 -0.000004492 0.000005967 0.000005000 0.000000744 -0.000000504 0.000007387 0.000005845 0.000013737 -0.000001664 -0.000015695 0.000004868 -0.000000495 -0.000004473 -0.000004450 0.000003668 0.000054245 0.000001882 0.000008638 0.000000838 -0.000047103 0.000094011 0.000070712 -0.000029639 -0.000009600 -0.000020066 -0.000000496 -0.000001208 0.000000595 0.000002306 0.000002622 0.000002289 0.000000044 0.000002587 0.000002128 -0.000001477 0.000000986 -0.000002534 0.000000095 0.000004096 -0.000004850 -0.000003752 -0.000002017 -0.000003085 0.000001904 0.000001980 0.000002667 -0.000001651 -0.000000999 -0.000002138 0.000008252 -0.000002631 0.000005927 -0.000009599 0.000001253 0.000006794 -0.000003395 -0.000000803 -0.000001783 0.000000901 0.000003183 0.000001447 0.000007224 -0.000000725 -0.000017875 0.000006631 -0.000011862 -0.000012683 -0.000000120 -0.000004116 -0.000003832 -0.000000962 -0.000002735 0.000006293 0.000005437 0.000007908 -0.000001289 0.000022446 -0.000005795 -0.000028304 0.000001621 -0.000021646 -0.000004857 -0.000021245 -0.000010125 -0.000015086 184.17079999999993 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,13,2,3,1/CRV:10.3,12.1/rA:33SOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000248830 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H20O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17079999999993 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,13,2,3,1/CRV:10.3,12.1/rA:33SOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27655.inp" -scrdir="/scratch/" chk=000248830-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 000248830 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 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000135 0.000036 0.070571 0.029291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.206092e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 839.0194382394 178 404 178 56 56 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 33 33 33 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 0 184.17079999999993 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,13,2,3,1/CRV:10.3,12.1/rA:33SOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.366331 0.000000 3.662879 2.325891 0.000000 5.381397 6.736748 8.266684 0.000000 6.758847 7.702715 9.455672 1.545459 0.000000 4.236440 5.329829 6.986395 1.545718 2.580392 0.000000 7.960885 9.109969 10.753371 2.581727 1.545403 3.963936 0.000000 2.810473 4.603057 5.869539 2.576458 3.961406 1.548265 5.158178 0.000000 9.315548 10.179101 11.974206 3.965518 2.582629 5.163020 1.545923 6.506736 0.000000 1.902081 3.294879 4.656885 3.940194 5.136007 2.555624 6.484168 1.537665 7.718631 0.000000 10.535792 11.568742 13.271242 5.157971 3.960996 6.504571 2.576250 7.734409 1.544071 9.044828 0.000000 1.899733 2.407706 2.471575 6.826972 8.041381 5.462550 9.386779 4.300704 10.623181 2.910487 11.951198 0.000000 2.822234 1.409223 1.249207 7.282977 8.429601 5.924083 9.782265 4.878164 10.972087 3.545553 12.310846 1.509997 0.000000 5.466904 6.784026 8.164276 1.109901 2.180187 2.180647 2.811587 2.802476 4.253557 4.229120 5.276231 6.995391 7.298716 0.000000 5.455917 7.301926 8.661331 1.110002 2.180112 2.180415 2.809768 2.803349 4.253342 4.232281 5.274886 7.033818 7.678682 1.776331 0.000000 6.953016 7.890901 9.729728 2.180643 1.110273 2.808061 2.179891 4.250997 2.811539 5.254169 4.250133 8.118965 8.625854 3.095893 2.536331 0.000000 6.963054 7.416797 9.292003 2.180534 1.110319 2.810047 2.179800 4.251603 2.809978 5.253571 4.249331 8.087746 8.291594 2.534716 3.095817 1.776383 0.000000 4.553100 4.905581 6.761503 2.180519 2.809566 1.109787 4.252520 2.184245 5.281474 2.781669 6.685311 5.528344 5.724031 2.535505 3.095700 3.131709 2.582087 0.000000 4.539724 5.601156 7.354671 2.180118 2.809599 1.109859 4.251009 2.185056 5.281288 2.786806 6.684003 5.577209 6.201973 3.095570 2.534019 2.579954 3.135565 1.777787 0.000000 8.013515 9.537227 11.061726 2.812487 2.181108 4.253425 1.110299 5.277261 2.179589 6.667432 2.801925 9.540031 10.082235 3.138029 2.583545 2.535377 3.096135 4.788229 4.443783 0.000000 8.020607 9.148127 10.677547 2.811020 2.181267 4.253861 1.110250 5.276246 2.179563 6.665807 2.802188 9.512244 9.796710 2.583994 3.132715 3.096278 2.536779 4.447853 4.787276 1.775972 0.000000 2.952700 5.395752 6.414272 2.806681 4.248917 2.181506 5.276617 1.108493 6.685696 2.179240 7.813229 4.621717 5.451399 3.130167 2.576291 4.442011 4.785208 3.097274 2.535018 5.159832 5.456249 0.000000 2.973396 4.670854 5.724494 2.807345 4.249834 2.183396 5.277984 1.107944 6.686408 2.174701 7.814420 4.563719 4.901452 2.576339 3.130541 4.785345 4.443271 2.538122 3.099013 5.459334 5.160326 1.779916 0.000000 9.461665 9.961883 11.842402 4.250635 2.809146 5.278940 2.178412 6.684401 1.109317 7.794570 2.181698 10.655470 10.863561 4.442550 4.784993 3.133761 2.579521 5.161608 5.459556 3.093470 2.532944 7.035727 6.807753 0.000000 9.455186 10.319351 12.189086 4.251256 2.808420 5.277969 2.178481 6.684746 1.109269 7.795338 2.182131 10.679629 11.120897 4.785699 4.444959 2.580470 3.130125 5.456714 5.160424 2.533642 3.093466 6.808247 7.036632 1.774787 0.000000 2.468884 2.504924 4.237702 4.283078 5.322156 2.849789 6.724837 2.199717 7.866360 1.102449 9.238657 2.969068 3.130732 4.462133 4.813707 5.508434 5.206356 2.624533 3.186830 7.076353 6.842980 3.108172 2.530318 7.785793 7.990843 0.000000 2.473312 3.696336 5.160254 4.262956 5.293485 2.821062 6.700633 2.194140 7.837813 1.104994 9.213157 3.080293 3.960123 4.794178 4.455220 5.176567 5.473273 3.142637 2.596623 6.825828 7.052580 2.544566 3.102570 7.957871 7.757035 1.800990 0.000000 10.619619 11.632699 13.246209 5.314453 4.282753 6.720975 2.841676 7.851874 2.197885 9.212576 1.106510 12.086869 12.358285 5.198349 5.492607 4.813679 4.472172 6.844666 7.070535 3.162325 2.614367 7.974724 7.774686 2.548198 3.108299 9.360190 9.507380 0.000000 10.616662 11.944296 13.561468 5.317591 4.284234 6.722572 2.844022 7.854912 2.198262 9.215758 1.106507 12.110891 12.588935 5.499061 5.200215 4.472646 4.814243 7.073245 6.842901 2.616674 3.166027 7.776498 7.979951 3.108230 2.547823 9.534779 9.341253 1.785542 0.000000 11.475893 12.344879 14.134459 6.098426 4.781145 7.359714 3.539975 8.666026 2.204824 9.914580 1.105587 12.821044 13.154552 6.265545 6.265550 4.939658 4.937546 7.463532 7.463440 3.819143 3.818291 8.784295 8.784689 2.529497 2.531374 10.058913 10.031479 1.787333 1.787214 0.000000 2.475785 2.569235 3.270208 6.758285 7.842425 5.303118 9.258815 4.361852 10.403960 2.860796 11.790304 1.101152 2.168910 7.087592 6.975956 7.779715 7.882351 5.359540 5.211464 9.420289 9.504251 4.690192 4.856138 10.431504 10.354373 2.925005 2.648058 12.019470 11.954576 12.607164 0.000000 2.442592 3.331015 2.643901 7.683635 8.957299 6.380247 10.258943 5.120905 11.538118 3.833340 12.831731 1.099120 2.142692 7.840164 7.782685 9.021427 9.072934 6.539447 6.470508 10.335136 10.378730 5.268454 5.353685 11.625182 11.585715 4.027644 3.939726 12.965316 12.932436 13.727465 1.808134 0.000000 4.181094 0.995747 2.395560 7.280011 8.187140 5.943222 9.560046 5.293636 10.587506 4.120487 11.959286 3.270910 1.971127 7.222303 7.930510 8.452026 7.793892 5.386967 6.306131 10.066041 9.519528 6.157259 5.212693 10.283848 10.790636 3.223397 4.610502 11.959876 12.403080 12.713121 3.523482 4.083113 0.000000 C10H20O2S 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 0 184.17079999999993 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,13,2,3,1/CRV:10.3,12.1/rA:33SOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2103589 0.1361197 0.1316887 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= 36378 LenC2= 6110 LenP2D= 19211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.67D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 167 167 167 167 167 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -940.392509352749 -940.386642945180 0.005866407569 -940.645703401218 -0.259060456038 -939.537685854859 1.108017546359 -940.666896739294 -1.129210884435 -940.784625048317 -0.117728309023 -940.785467457023 -0.000842408706 -940.785965470386 -0.000498013363 -940.785979862960 -0.000014392574 -940.786134636651 -0.000154773691 -940.786134557076 0.000000079575 -940.786134805666 -0.000000248590 -940.786134837793 -0.000000032126 -940.786134854163 -0.000000016371 -940.786134856116 -0.000000001952 -940.786134856166 -0.000000000051 -940.786134856171 -0.000000000005 -940.786134856 17 9.368837374495e+02 -3.888537652014e+03 1.171848341469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783642. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.83D-15 1.00D-09 XBig12= 1.82D+02 4.97D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.83D-15 1.00D-09 XBig12= 8.84D+01 2.84D+00. 99 vectors produced by pass 2 Test12= 6.83D-15 1.00D-09 XBig12= 2.20D-01 1.02D-01. 97 vectors produced by pass 3 Test12= 6.83D-15 1.00D-09 XBig12= 1.08D-04 1.14D-03. 46 vectors produced by pass 4 Test12= 6.83D-15 1.00D-09 XBig12= 2.90D-09 6.34D-06. 3 vectors produced by pass 5 Test12= 6.83D-15 1.00D-09 XBig12= 1.91D-13 6.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 443 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.422 -0.733 116.918 4.471 2.584 104.685 251.655 -0.381 201.731 19.670 10.177 185.530 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1222.700S 2018-01-26T21:06:00.000+01:00 -88.08499 -18.81702 -18.77288 -10.04544 -9.94548 -9.92363 -9.90133 -9.89575 -9.89057 -9.88808 -9.88801 -9.88621 -9.87915 -7.68533 -5.70919 -5.70414 -5.69378 -1.02125 -0.94201 -0.74903 -0.72996 -0.71139 -0.68207 -0.64524 -0.60727 -0.57187 -0.54763 -0.52595 -0.51712 -0.51048 -0.45160 -0.43440 -0.42089 -0.41418 -0.41152 -0.39150 -0.38659 -0.38082 -0.37576 -0.35500 -0.35233 -0.34897 -0.34428 -0.31824 -0.31741 -0.31135 -0.29391 -0.29330 -0.28250 -0.28008 -0.27978 -0.27779 -0.27328 -0.26153 -0.24145 -0.19514 -0.07064 0.00525 0.02585 0.03362 0.08071 0.08856 0.09131 0.09612 0.11443 0.11807 0.12418 0.13555 0.13728 0.14557 0.15147 0.15549 0.15937 0.16209 0.16848 0.16958 0.17900 0.18145 0.19254 0.19419 0.19823 0.20503 0.20754 0.21706 0.22870 0.23376 0.24071 0.24248 0.24894 0.26083 0.27656 0.27829 0.28725 0.29912 0.30305 0.30595 0.30791 0.31536 0.31813 0.33249 0.35279 0.36331 0.37053 0.37359 0.37599 0.38930 0.41690 0.42601 0.44634 0.44719 0.47331 0.47431 0.48432 0.49090 0.49628 0.51470 0.53007 0.55467 0.57932 0.59232 0.61710 0.62959 0.66135 0.67143 0.70131 0.76839 0.77052 0.79422 0.81583 0.83587 0.84486 0.87726 0.89012 0.93092 0.95676 0.96277 0.97299 0.98145 0.99267 1.00705 1.00981 1.03044 1.06377 1.08414 1.09238 1.10039 1.11422 1.14011 1.14957 1.16065 1.16991 1.18494 1.18927 1.21712 1.22316 1.23775 1.30834 1.41120 1.52636 1.55662 1.62898 5.14417 5.14970 5.26970 7.40716 22.35089 22.48015 22.54363 22.57614 22.59148 22.62017 22.64607 22.66584 22.67846 22.68701 41.43270 41.50625 191.64544 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 S O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.177354 -0.420363 -0.226026 -0.376169 -0.370813 -0.368224 -0.352538 -0.339434 -0.356262 -0.683382 -0.695632 -0.728078 0.275685 0.193834 0.192955 0.189413 0.189412 0.194049 0.192416 0.188396 0.188500 0.210721 0.215548 0.194831 0.194929 0.288519 0.251055 0.209984 0.210007 0.215649 0.275632 0.286891 0.381141 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O C C C C C C C C C C 0.177354 -0.039222 -0.226026 0.010620 0.008012 0.018241 0.024358 0.086835 0.033498 -0.143809 -0.059992 -0.165555 0.275685 0.00000 9.44795575e-01 5.00760186e-01 7.35613689e-01 1.87421791e+02 -7.33120408e-01 1.16917617e+02 4.47111787e+00 2.58426268e+00 1.04684783e+02 -30.7272 -6.3070 -3.5081 0.0003 0.0007 0.0014 12.6047 22.1472 36.0551 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.8833 21.5851 35.9890 38.2776 57.8720 71.3922 87.5417 109.1666 117.2093 135.5770 142.0096 153.3084 200.1495 202.4337 228.2989 301.1068 345.6484 397.9464 437.5967 472.9048 507.5228 578.3036 644.8862 694.2552 718.8464 727.2164 734.0408 748.3656 784.3141 829.6136 847.8045 884.0900 888.8419 923.8244 987.7489 996.0494 1017.8037 1038.0066 1056.8243 1067.4414 1068.6084 1075.5585 1079.8287 1119.2032 1173.0124 1183.9463 1213.5554 1217.3266 1234.6437 1248.6598 1253.1905 1276.9141 1279.1092 1281.6341 1289.4078 1293.0701 1305.2532 1317.8198 1343.0016 1352.4028 1353.3307 1388.9608 1421.1344 1457.9191 1460.9923 1462.3173 1465.7469 1471.2457 1476.7125 1478.2762 1484.8545 1488.5507 1667.3149 2950.3822 2952.5948 2956.1977 2962.5089 2968.0954 2971.7074 2978.8619 2984.9769 2993.8177 3004.9951 3009.3281 3020.6788 3034.3499 3045.8572 3054.3387 3068.0201 3070.7156 3094.7237 3144.3497 3515.7900 1.8459 4.1094 4.9212 4.4474 3.2240 2.1977 3.1775 2.1606 3.2213 2.3504 2.0146 5.5344 4.1800 6.4896 1.1191 3.5549 3.6776 2.3981 3.0643 3.0607 4.1561 2.2376 1.9143 5.2404 1.0625 1.0900 5.4652 1.1216 1.1636 5.1443 1.2186 1.9712 1.8958 1.2137 4.8339 1.1419 3.7788 3.0244 1.9879 1.1239 2.5935 2.4089 2.1820 2.5951 1.2180 1.7978 1.2558 1.4629 1.1863 1.2524 1.2979 1.0297 1.2006 1.2707 1.0748 1.1429 2.0076 1.3741 1.4629 1.6023 1.6493 1.2166 1.1093 1.0842 1.0721 1.0735 1.0685 1.0800 1.0426 1.0804 1.0881 1.0929 8.5607 1.0588 1.0587 1.0590 1.0590 1.0587 1.0364 1.0591 1.0968 1.0990 1.1007 1.0605 1.1030 1.1040 1.1041 1.0590 1.1007 1.0993 1.1069 1.1066 1.0640 0.0006 0.0011 0.0038 0.0038 0.0064 0.0066 0.0143 0.0152 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