Gaussian 09 GINC-KIMIK2032 CBGUSER 000084659 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.24569999999983 0 1 AuxInfo=1/0/N:20,18,19,13,12,11,16,17,10,8,9,5,15,4,7,6,14,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:32SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5;s7s8;s4;s5;s10;s11s12;s2s3s7;s2;s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22305.inp" -scrdir="/scratch/" chk=000084659.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 000084659 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 32 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 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 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 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 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 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 6 27 14 15 14 5 6 10 8 11 7 9 14 9 21 22 12 23 13 24 13 25 26 16 17 18 28 19 29 20 30 20 31 32 1.811 1.3413 1.3911 1.3973 1.2357 1.4153 1.4044 1.4044 1.4044 1.4043 1.3952 1.3916 1.4605 1.3951 1.088 1.0874 1.3951 1.086 1.3951 1.0881 1.3917 1.0862 1.0862 1.3771 1.377 1.3948 1.0854 1.3948 1.0854 1.3948 1.086 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 5 5 6 4 4 8 1 1 4 6 6 9 5 5 9 7 7 8 4 4 12 5 5 13 10 10 13 11 11 12 2 2 3 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 15 6 10 10 8 11 11 4 7 7 9 14 14 9 21 21 8 22 22 12 23 23 13 24 24 13 25 25 12 26 26 3 7 7 16 17 17 18 28 28 19 29 29 20 30 30 20 31 31 19 32 32 96.2045 113.9256 119.2807 119.2709 121.4485 119.2691 119.2766 121.4543 122.2979 117.0299 120.6722 120.0521 123.3193 116.6286 120.6829 120.5273 118.7898 120.0431 120.8532 119.1037 120.6852 122.7663 116.5485 120.6782 120.5337 118.788 120.0382 119.9927 119.9692 120.051 119.9453 120.0037 125.0416 110.8105 124.1464 118.6869 118.6951 122.618 118.6934 121.3398 119.9668 118.6845 121.2872 120.0283 120.0018 119.9983 119.9999 120.0097 119.9942 119.996 119.9926 120.0038 120.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 27 27 15 15 14 14 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 8 8 1 1 4 4 6 6 14 14 6 6 9 9 5 5 21 21 4 4 23 23 5 5 24 24 10 10 25 25 2 2 17 17 2 2 16 16 15 15 28 28 15 15 29 29 16 16 30 30 17 17 31 31 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 14 14 15 15 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 14 14 14 14 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 7 3 7 16 17 8 11 8 11 1 7 1 7 12 23 12 23 9 21 9 21 13 24 13 24 9 14 9 14 8 22 8 22 2 3 2 3 7 22 7 22 13 25 13 25 12 26 12 26 11 26 11 26 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 32 125.4013 -54.6188 0.422 179.9969 90.0081 -89.9837 -0.0016 -179.9955 179.9862 -0.0078 179.9759 -0.0034 -0.0116 -179.9909 0.0056 179.9969 179.9932 -0.0155 0.0084 179.992 -179.9978 -0.0142 0.0038 179.9979 -179.99 0.0041 -179.9787 0.0702 0.0016 -179.9495 0.0052 -179.9807 179.9595 -0.0264 90.3781 -90.0425 -89.5746 90.0048 -0.0103 179.9759 -179.9941 -0.008 0.0006 179.9974 -179.9912 0.0056 0.0025 179.9971 -179.9917 0.0028 -0.0047 -179.9993 179.9985 0.0039 179.9942 0.0797 -0.0144 -179.9289 -179.9987 -0.0331 0.0099 179.9755 0.0087 -179.9757 179.9244 -0.0601 0.0004 179.9969 -179.9657 0.0308 0.001 -179.9985 179.9854 -0.0141 -0.0056 179.9939 179.9979 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9433 LenP2D= 30272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.39D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00401 0.01084 0.01412 0.01762 0.01927 0.01972 0.01998 0.02002 0.02078 0.02091 0.02092 0.02095 0.02125 0.02155 0.02157 0.02157 0.02162 0.02166 0.02170 0.02180 0.02192 0.02205 0.02263 0.02281 0.02301 0.02308 0.02411 0.03955 0.05880 0.13526 0.15833 0.15951 0.15998 0.16000 0.16000 0.16001 0.16001 0.16010 0.16016 0.16050 0.17104 0.20656 0.21528 0.21986 0.22006 0.22243 0.22547 0.23178 0.23726 0.24473 0.24658 0.24978 0.25108 0.25579 0.26530 0.27413 0.29787 0.35019 0.35039 0.35126 0.35245 0.35254 0.35260 0.35270 0.35274 0.35338 0.35344 0.35380 0.36701 0.39019 0.41474 0.42147 0.42560 0.43111 0.43638 0.44246 0.44625 0.45003 0.45633 0.45801 0.46273 0.46341 0.46509 0.47023 0.47485 0.48916 0.49280 0.51037 0.85038 1.14318 RFO step: Lambda=-1.05176346D-06. 1 2 3 0.00201058 0.00000484 0.00000000 0.00000320 0.00000103 0.00000103 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.44871 2.64296 2.71867 2.71564 2.36029 2.73613 2.75077 2.71119 2.71023 2.70531 2.69097 2.73234 2.81374 2.61203 2.06987 2.06703 2.64074 2.06808 2.63923 2.07162 2.69859 2.06952 2.06998 2.66356 2.66165 2.66951 2.06488 2.67098 2.06779 2.67376 2.06959 2.67231 2.06952 2.06945 1.62963 2.11029 2.09186 2.05948 2.13185 2.08257 2.08652 2.11410 2.00998 2.19025 2.08290 2.07833 2.24748 1.95736 2.09843 2.08273 2.10202 2.13227 2.03624 2.11468 2.11751 2.08579 2.07988 2.11203 2.06873 2.10243 2.10130 2.09140 2.09048 2.08953 2.10098 2.09267 2.10061 1.99453 2.18796 2.11903 2.02952 2.13190 2.06634 2.10337 2.11337 2.07253 2.09069 2.11996 2.10444 2.08283 2.09591 2.09829 2.08620 2.09870 2.09284 2.09500 2.09534 3.11499 -0.03829 0.02570 -3.12968 0.95752 -2.26182 -0.00270 3.13922 3.14059 -0.00068 3.13131 0.00063 -0.01205 3.14046 0.00051 3.13991 -3.13935 0.00006 0.00098 -3.14106 -3.14094 0.00020 0.00045 -3.14145 -3.14081 0.00048 -3.12641 0.00981 0.00305 3.13926 -0.00491 3.13792 3.14121 0.00085 0.09506 -3.06113 -3.05161 0.07539 0.00285 -3.14003 -3.13829 0.00202 -0.00009 3.14091 -3.13950 0.00150 -0.00002 -3.14125 -3.14131 0.00065 -0.00016 3.14107 -3.14116 0.00007 3.06330 -0.09402 0.00406 3.12992 -3.06077 0.08425 0.00245 -3.13572 -0.00750 3.13496 -3.13327 0.00920 -0.00560 3.13908 3.13251 -0.00599 0.00446 -3.13841 -3.13801 0.00231 0.00222 -3.13809 3.14070 0.00039 0.00019 -0.00026 -0.00024 0.00003 0.00005 0.00001 -0.00014 0.00007 -0.00012 0.00008 0.00001 0.00009 0.00021 0.00004 -0.00001 -0.00005 -0.00005 -0.00002 -0.00007 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00018 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00019 0.00012 0.00007 -0.00009 0.00003 0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00006 -0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00010 0.00009 0.00003 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00008 -0.00002 -0.00008 -0.00009 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00012 0.00002 0.00010 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00036 -0.00013 0.00006 0.00025 -0.00004 0.00001 -0.00018 0.00001 -0.00001 0.00008 -0.00012 0.00011 0.00027 0.00002 0.00001 -0.00004 -0.00009 0.00004 -0.00006 0.00001 0.00011 0.00002 0.00001 -0.00001 -0.00006 -0.00001 0.00006 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00030 -0.00067 -0.00005 0.00008 -0.00003 0.00001 -0.00005 0.00004 -0.00036 0.00022 0.00014 -0.00006 -0.00038 0.00043 0.00000 -0.00008 0.00008 -0.00004 0.00006 -0.00002 -0.00005 -0.00021 0.00026 -0.00002 -0.00008 0.00010 0.00002 0.00004 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-0.00007 -0.00009 -0.00008 -0.00012 -0.00001 0.00008 0.00001 0.00001 0.00002 0.00016 0.00011 -0.00002 -0.00011 -0.00001 -0.00011 0.00000 0.00009 0.00000 0.00000 -0.00009 0.00015 -0.00029 -0.00006 0.00035 0.00010 0.00003 -0.00013 0.00001 -0.00038 0.00037 -0.00008 0.00026 -0.00018 0.00003 -0.00008 0.00006 -0.00012 0.00039 -0.00027 -0.00003 -0.00007 0.00009 -0.00004 0.00006 -0.00002 0.00005 0.00015 -0.00020 0.00005 0.00010 -0.00015 0.00029 0.00004 -0.00034 0.00065 -0.00053 -0.00011 -0.00003 0.00017 -0.00013 0.00011 -0.00016 0.00004 0.00010 -0.00011 0.00001 -0.00003 0.00009 -0.00007 -0.00004 0.00004 0.00001 -0.00076 -0.00099 0.00177 0.00110 -0.00729 -0.00721 -0.00005 0.00012 -0.00011 0.00006 -0.00031 -0.00009 -0.00024 -0.00003 -0.00011 -0.00022 -0.00018 -0.00028 0.00003 -0.00008 -0.00016 -0.00026 0.00007 0.00011 0.00026 0.00029 0.00049 0.00002 0.00025 -0.00022 -0.00029 -0.00052 0.00011 -0.00012 0.00353 0.00282 0.00308 0.00237 0.00015 0.00039 0.00025 0.00049 0.00003 0.00002 0.00013 0.00012 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2.11401 2.00962 2.19010 2.08340 2.07819 2.24737 1.95761 2.09846 2.08257 2.10216 2.13211 2.03670 2.11438 2.11744 2.08552 2.08023 2.11197 2.06871 2.10250 2.10137 2.09159 2.09022 2.08960 2.10115 2.09243 2.10089 1.99415 2.18803 2.11929 2.02928 2.13188 2.06629 2.10348 2.11331 2.07257 2.09047 2.12014 2.10449 2.08277 2.09593 2.09827 2.08630 2.09861 2.09284 2.09502 2.09532 3.11212 -0.04174 0.02834 -3.12861 0.95274 -2.26676 -0.00257 3.13952 3.14066 -0.00044 3.13044 0.00031 -0.01286 3.14020 0.00016 3.13932 -3.13975 -0.00060 0.00095 -3.14124 -3.14115 -0.00015 0.00054 -3.14130 -3.14054 0.00080 -3.12538 0.00957 0.00346 3.13841 -0.00524 3.13722 -3.14124 0.00122 0.10200 -3.05585 -3.04586 0.07948 0.00299 -3.13951 -3.13801 0.00268 0.00002 3.14092 -3.13915 0.00175 -0.00036 -3.14150 3.14148 0.00034 0.00008 3.14122 -3.14083 0.00032 3.06309 -0.09396 0.00402 3.13015 -3.06065 0.08419 0.00243 -3.13592 -0.00735 3.13510 -3.13339 0.00906 -0.00562 3.13934 3.13268 -0.00555 0.00427 -3.13860 -3.13819 0.00213 0.00235 -3.13796 3.14055 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000054 0.008667 0.002010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.809209e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 6 27 14 15 14 5 6 10 8 11 7 9 14 9 21 22 12 23 13 24 13 25 26 16 17 18 28 19 29 20 30 20 31 32 1.825 1.3986 1.4387 1.4371 1.249 1.4479 1.4556 1.4347 1.4342 1.4316 1.424 1.4459 1.489 1.3822 1.0953 1.0938 1.3974 1.0944 1.3966 1.0963 1.428 1.0951 1.0954 1.4095 1.4085 1.4126 1.0927 1.4134 1.0942 1.4149 1.0952 1.4141 1.0951 1.0951 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 5 5 6 4 4 8 1 1 4 6 6 9 5 5 9 7 7 8 4 4 12 5 5 13 10 10 13 11 11 12 2 2 3 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 15 6 10 10 8 11 11 4 7 7 9 14 14 9 21 21 8 22 22 12 23 23 13 24 24 13 25 25 12 26 26 3 7 7 16 17 17 18 28 28 19 29 29 20 30 30 20 31 31 19 32 32 93.3707 120.9107 119.8548 117.9994 122.1458 119.3226 119.5486 121.1289 115.1633 125.4923 119.3411 119.0797 128.7711 112.1486 120.2313 119.3319 120.4368 122.17 116.668 121.162 121.3245 119.5072 119.1682 121.0104 118.5294 120.4602 120.3957 119.8284 119.7758 119.7214 120.3772 119.9014 120.356 114.278 125.3607 121.4117 116.2828 122.1489 118.3923 120.5142 121.0872 118.7473 119.7879 121.4645 120.5758 119.3375 120.0867 120.2229 119.5303 120.2465 119.9112 120.0346 120.0542 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 27 15 15 14 14 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 8 8 1 1 4 4 6 6 14 14 6 6 9 9 5 5 21 21 4 4 23 23 5 5 24 24 10 10 25 25 2 2 17 17 2 2 16 16 15 15 28 28 15 15 29 29 16 16 30 30 17 17 31 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 14 14 15 15 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 14 14 14 14 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 7 3 7 16 17 8 11 8 11 1 7 1 7 12 23 12 23 9 21 9 21 13 24 13 24 9 14 9 14 8 22 8 22 2 3 2 3 7 22 7 22 13 25 13 25 12 26 12 26 11 26 11 26 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 178.4759 -2.1937 1.4724 -179.3177 54.8618 -129.593 -0.1546 179.8639 179.9424 -0.039 179.4108 0.0363 -0.6904 179.9351 0.0293 179.9038 -179.8713 0.0032 0.0563 -179.9696 -179.9625 0.0115 0.0257 -179.9916 -179.9554 0.0273 -179.1301 0.5619 0.1746 179.8666 -0.2812 179.7894 -180.022 0.0486 5.4464 -175.3897 -174.8442 4.3197 0.1633 -179.9105 -179.8105 0.1157 -0.0054 179.9608 -179.8802 0.0859 -0.0012 -179.9806 180.0165 0.037 -0.0093 179.9703 -179.9754 0.0041 175.5144 -5.3869 0.2326 179.3313 -175.369 4.8272 0.1405 -179.6633 -0.4297 179.6203 -179.523 0.5269 -0.3208 179.8562 179.4796 -0.3433 0.2558 -179.8174 -179.7946 0.1323 0.1272 -179.7996 179.9489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.24569999999983 AuxInfo=1/0/N:20,18,19,13,12,11,16,17,10,8,9,5,15,4,7,6,14,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:32SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5;s7s8;s4;s5;s10;s11s12;s2s3s7;s2;s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.546907 0.000000 3.556842 2.331513 0.000000 2.823121 4.463896 4.577490 0.000000 4.127530 4.934799 5.065250 1.415298 0.000000 1.811041 3.236446 3.306999 1.404355 2.432999 0.000000 2.742822 2.347723 2.384551 2.432663 2.808500 1.395204 0.000000 4.598295 4.381090 4.494679 2.432896 1.404403 2.788780 2.413915 0.000000 4.054344 3.140501 3.210916 2.808497 2.432783 2.414075 1.391598 1.395146 0.000000 3.122523 5.565359 5.682887 1.404379 2.432898 2.449992 3.723779 3.712080 4.212805 0.000000 5.254945 6.300201 6.446858 2.432922 1.404324 3.712124 4.212753 2.450056 3.723839 2.788704 0.000000 4.513444 6.798482 6.935582 2.432776 2.808552 3.723808 4.865382 4.212882 5.060572 1.395130 2.414077 0.000000 5.411612 7.111211 7.261245 2.808467 2.432635 4.212752 5.060401 3.723791 4.865360 2.413930 1.395119 1.391700 0.000000 3.045939 1.391072 1.235694 3.793069 4.267371 2.513631 1.460513 3.721561 2.427252 4.963433 5.671664 6.205568 6.501290 0.000000 4.452784 1.397345 2.680466 5.795319 6.307176 4.496600 3.621691 5.694194 4.382528 6.843305 7.683438 8.121762 8.488345 2.337579 0.000000 4.410974 2.386693 3.294101 6.340993 7.091995 4.983297 4.419824 6.686518 5.427059 7.189124 8.459286 8.535495 9.097921 3.155040 1.377082 0.000000 5.717878 2.386765 3.288316 6.747429 7.035852 5.519604 4.419755 6.188454 4.841663 7.913437 8.393667 9.131970 9.343404 3.154916 1.377048 2.415982 0.000000 5.694625 3.658460 4.282108 7.718922 8.451984 6.348178 5.732819 7.978419 6.672297 8.558678 9.828863 9.914696 10.485940 4.383651 2.384595 1.394819 2.789770 0.000000 6.757593 3.658449 4.277557 8.056096 8.404907 6.777270 5.732717 7.565872 6.205481 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0.23833 1.17425 0.81371 0.75820 0.37806 0.92630 0.93689 0.79483 -0.14358 -0.26150 0.17441 1.17427 0.81376 0.76042 0.38340 0.93908 0.92687 0.78626 -0.10060 -0.29517 0.18792 1.17432 0.81372 0.72821 0.78089 0.93379 0.85018 0.82002 0.20575 0.12774 0.27432 1.17421 0.81378 0.75727 0.33363 0.90406 0.93651 0.82022 -0.09055 -0.36029 0.17607 1.17434 0.81396 0.75266 0.54671 0.92479 0.94221 0.76450 0.14336 0.15844 0.23931 1.17433 0.81396 0.75180 0.54574 0.93672 0.92923 0.77277 0.15078 0.10603 0.23638 1.17433 0.81397 0.75301 0.54618 0.92396 0.95175 0.75837 0.06785 0.18784 0.23560 1.17434 0.81397 0.75287 0.54458 0.91973 0.94742 0.76516 0.06511 0.20449 0.24088 1.17437 0.81408 0.75599 0.51690 0.93244 0.93751 0.75694 0.05763 0.06972 0.23491 1.17438 0.81410 0.75599 0.51781 0.94477 0.92464 0.75748 0.15194 -0.03297 0.23712 1.17454 0.81367 0.80194 0.28421 0.92221 0.73499 0.82174 0.11716 0.21450 0.09161 1.17435 0.81392 0.77738 0.26955 0.75463 0.97778 0.84800 -0.08782 -0.15732 0.18647 1.17432 0.81404 0.75424 0.51136 0.93828 0.93181 0.78105 0.08728 0.12332 0.23049 1.17432 0.81405 0.75401 0.51576 0.93141 0.93993 0.77956 0.05593 0.15923 0.23002 1.17438 0.81412 0.75749 0.50872 0.91902 0.94758 0.75718 -0.00998 0.10692 0.23328 1.17438 0.81413 0.75756 0.50756 0.92453 0.94209 0.75701 0.02553 0.06738 0.23347 1.17438 0.81415 0.75621 0.51853 0.94671 0.91745 0.76268 0.14630 -0.03013 0.23702 0.51871 0.23426 0.51849 0.23110 0.51629 0.21419 0.51936 0.23411 0.52002 0.24219 0.52017 0.24275 0.50973 0.36761 0.51660 0.24444 0.51602 0.23429 0.51950 0.24347 0.51952 0.24392 0.51957 0.24270 -0.1657 1.0052 -2.3111 2.5257 -93.9928 -107.8406 -135.5831 -2.3903 -0.7236 1.5758 18.4794 4.6316 -23.1110 -2.3903 -0.7236 1.5758 26.5586 68.5006 -11.3917 11.9597 15.8158 -15.4916 -6.7856 16.7211 -8.7803 1.0239 -7233.7798 -1262.1050 -348.4645 -10.6188 122.9686 -58.9041 30.2502 -16.6860 17.8410 -1435.9001 -1661.2933 -300.9928 -6.1697 1.8729 -9.5102 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 0 268.24569999999983 AuxInfo=1/0/N:20,18,19,13,12,11,16,17,10,8,9,5,15,4,7,6,14,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:32SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5;s7s8;s4;s5;s10;s11s12;s2s3s7;s2;s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.931534 0.000000 4.677583 2.333660 0.000000 2.776425 4.431306 4.916715 0.000000 4.143685 5.231186 5.073134 1.447895 0.000000 1.824978 2.981222 3.762501 1.455642 2.512699 0.000000 2.894127 2.459325 2.435074 2.485574 2.874217 1.423999 0.000000 4.695693 4.923014 4.157216 2.487409 1.434193 2.874908 2.475754 0.000000 4.208560 3.728997 2.776888 2.840024 2.442068 2.473820 1.445894 1.382229 0.000000 3.026756 5.399752 6.239163 1.434699 2.470866 2.529750 3.813128 3.782876 4.273666 0.000000 5.256260 6.642126 6.465816 2.488029 1.431589 3.817753 4.305753 2.495835 3.754072 2.827516 0.000000 4.416027 6.747892 7.383127 2.468960 2.842191 3.808531 4.954336 4.276363 5.109249 1.397422 2.442831 0.000000 5.372814 7.290453 7.485509 2.865848 2.461735 4.321357 5.158959 3.774378 4.903756 2.451826 1.396621 1.428032 0.000000 3.431426 1.438659 1.249010 3.914947 4.349086 2.626840 1.488966 3.744741 2.435354 5.150137 5.779462 6.373728 6.645175 0.000000 4.148608 1.437057 2.812531 5.867760 6.637332 4.416223 3.806321 6.216452 4.934347 6.805265 8.057137 8.166812 8.727217 2.501791 0.000000 5.151682 2.482570 3.006906 6.698558 7.344253 5.281452 4.510197 6.778329 5.451323 7.703933 8.765419 9.037889 9.517908 3.119877 1.409496 0.000000 4.640473 2.416916 3.944070 6.624063 7.492677 5.199456 4.772069 7.171270 5.941058 7.424638 8.880967 8.796094 9.457092 3.597790 1.408483 2.466433 0.000000 6.360285 3.754652 4.234505 8.078120 8.745803 6.646012 5.897197 8.157848 6.813082 9.042373 10.169777 10.394432 10.911945 4.477421 2.424007 1.412643 2.831149 0.000000 5.956669 3.715149 4.945064 8.018423 8.872331 6.583233 6.101596 8.488324 7.212113 8.807832 10.270987 10.186921 10.860634 4.824477 2.428274 2.838660 1.413423 2.448908 0.000000 6.705571 4.236402 5.065687 8.661094 9.430057 7.206435 6.576955 8.924407 7.589673 9.535708 10.853898 10.915411 11.524297 5.181472 2.802691 2.455792 2.451477 1.414895 1.414128 0.000000 5.790642 5.865694 4.773623 3.478199 2.189917 3.970230 3.468292 1.095329 2.155052 4.657978 2.724307 4.910447 4.116169 4.589180 7.088546 7.558228 8.063949 8.908955 9.342712 9.720657 0.000000 5.061571 3.959146 2.338581 3.933206 3.444116 3.442140 2.169498 2.161414 1.093823 5.367227 4.653351 6.182129 5.887464 2.530258 4.933102 5.265187 5.982139 6.549442 7.139374 7.385907 2.503133 0.000000 2.530762 5.279650 6.508302 2.191503 3.466626 2.762460 4.175824 4.672394 4.931679 1.094380 3.921756 2.154333 3.438708 5.325873 6.608410 7.562197 7.106426 8.833651 8.449270 9.229647 5.622673 6.004814 0.000000 6.247825 7.355362 6.861925 3.473497 2.179524 4.689285 4.930250 2.709542 4.085882 3.923728 1.096254 3.442703 2.169014 6.344659 8.734152 9.367162 9.603513 10.766997 10.974437 11.503401 2.476516 4.803889 5.017999 0.000000 4.974330 7.542301 8.362899 3.458159 3.937329 4.689707 5.928915 5.371505 6.179533 2.162073 3.432063 1.095144 2.189042 7.302792 8.932114 9.835579 9.482601 11.161425 10.853815 11.626337 5.988308 7.259219 2.475531 4.345460 0.000000 6.422981 8.384941 8.521230 3.961188 3.455916 5.416731 6.228548 4.660861 5.878149 3.439800 2.167412 2.190600 1.095387 7.717066 9.821634 10.603324 10.544278 12.000146 11.949633 12.619306 4.818142 6.813038 4.335421 2.506282 2.517949 0.000000 1.398596 1.684739 3.794283 3.707313 4.875929 2.363632 2.744640 5.046678 4.190198 4.294026 6.160959 5.690833 6.503318 2.620168 2.767076 3.820759 3.298412 4.989924 4.605647 5.314245 6.113993 4.796494 3.915593 7.052741 6.328886 7.584062 0.000000 5.225070 2.730086 2.704548 6.444275 6.964554 5.110464 4.244172 6.325080 5.027486 7.514277 8.359008 8.790795 9.172054 2.953613 2.178225 1.092689 3.452237 2.187135 3.931257 3.451202 7.043089 4.787336 7.474714 8.899965 9.629330 10.236517 4.034781 0.000000 4.284012 2.612164 4.328008 6.293175 7.224767 4.945999 4.709512 7.035687 5.914104 6.987041 8.558166 8.333357 9.046897 3.781773 2.170822 3.448752 1.094227 3.925140 2.193094 3.451893 7.959440 6.084078 6.625654 9.320812 8.969704 10.114939 3.103874 4.342432 0.000000 7.216523 4.646003 4.808855 8.821199 9.414701 7.422186 6.610797 8.756020 7.415566 9.816612 10.825670 11.144633 11.611004 5.203668 3.417318 2.170480 3.926321 1.095179 3.442035 2.180588 9.443285 7.064625 9.643093 11.373667 11.928291 12.687755 5.884498 2.513518 5.020278 0.000000 6.573352 4.587352 5.890733 8.721294 9.620349 7.319611 6.930461 9.295358 8.056306 9.427306 10.991638 10.795973 11.522504 5.726657 3.421465 3.933802 2.173242 3.443207 1.095145 2.181583 10.158875 8.014545 9.007396 11.718284 11.409834 12.600028 5.296112 5.026386 2.524438 4.349801 0.000000 7.751361 5.331190 6.071122 9.754076 10.522603 8.299027 7.665707 9.996395 8.652138 10.613067 11.947356 11.996403 12.617952 6.257590 3.897797 3.446027 3.443229 2.179971 2.179490 1.095107 10.772112 8.403428 10.280287 12.589270 12.692152 13.713071 6.368458 4.355610 4.359647 2.512047 2.514227 0.000000 0.9156729 0.1475801 0.1311689 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= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9344 LenP2D= 29841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.47D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 217 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1202.02749904258 -1201.95642399876 0.071075043830 -1202.18988094181 -0.233456943052 -1202.17919080294 0.010690138869 -1202.33195047182 -0.152759668879 -1202.35942716642 -0.027476694601 -1202.36059202443 -0.001164858009 -1202.36113502227 -0.000542997836 -1202.36117500853 -0.000039986260 -1202.36117981205 -0.000004803520 -1202.36118731610 -0.000007504058 -1202.36118741700 -0.000000100892 -1202.36118750183 -0.000000084838 -1202.36118763483 -0.000000132997 -1202.36118767260 -0.000000037771 -1202.36118767384 -0.000000001244 -1202.36118767392 -0.000000000079 -1202.36118767395 -0.000000000025 -1202.36118767393 0.000000000016 -1202.36118767 19 1.198657250092e+03 -5.852513102346e+03 1.934965730591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.51813626e-02 3.95461213e-01 -9.09269601e-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 16 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 -0.013807028 -0.021488719 0.015409681 -0.015552460 0.001388609 -0.009616725 0.013166453 0.001669015 0.011648781 0.002089887 -0.017504682 0.003302229 -0.002976397 0.012185100 -0.000397872 0.026824502 0.005841368 0.000966945 -0.009700543 -0.009883110 -0.005048331 0.016727304 0.015160741 0.002692584 -0.018683833 0.026681780 -0.005301039 -0.022824900 -0.017246779 -0.002803595 -0.022737699 0.000192117 -0.004002472 0.009730370 -0.020267530 0.002338350 -0.008797883 0.025089056 -0.002163321 -0.007635378 -0.006742558 0.011778820 0.001332643 0.000310537 -0.005060122 0.003606157 -0.020924413 -0.000362800 0.007714265 0.019954526 -0.000517216 0.004924583 -0.010356246 -0.000036714 0.006953534 0.009124461 -0.000150093 0.013201344 -0.001360944 0.001530445 -0.003786976 0.004023795 -0.000544421 0.004553463 0.002828321 0.000661771 0.008478058 -0.002817026 0.001036182 0.000615605 0.005985455 -0.000050013 -0.003231834 -0.005176738 -0.000457583 -0.006133263 0.001630108 -0.001059261 0.014750515 0.002153306 -0.015028384 -0.005477668 -0.003778626 0.000053277 -0.004898773 0.004653055 -0.000333927 0.002099950 -0.005847905 0.000412487 0.003240371 0.005197757 0.000250526 0.006235630 -0.000673830 0.000851809 0.026824502 0.010056008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1202.39327611617 -1202.39411082936 -0.000834713192 -1202.39406591428 0.000044915083 -1202.39411870454 -0.000052790266 -1202.39411980029 -0.000001095745 -1202.39405777277 0.000062027520 -1202.39405781129 -0.000000038526 -1202.39405788159 -0.000000070299 -1202.39405810505 -0.000000223456 -1202.39405813643 -0.000000031378 -1202.39405813798 -0.000000001552 -1202.39405813804 -0.000000000065 -1202.39405813807 -0.000000000024 -1202.39405814 13 1.197261531735e+03 -5.793082729252e+03 1.906149866557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.088930 -18.832955 -18.771850 -10.046635 -9.982334 -9.967463 -9.941543 -9.933287 -9.930861 -9.922926 -9.921850 -9.921595 -9.920965 -9.919231 -9.918357 -9.916816 -9.916561 -9.916206 -9.915827 -9.912336 -7.692253 -5.714849 -5.709512 -5.702439 -1.023832 -0.951992 -0.812837 -0.791042 -0.766805 -0.734103 -0.706266 -0.692705 -0.687705 -0.682175 -0.650732 -0.612276 -0.581543 -0.567368 -0.561438 -0.539725 -0.526298 -0.489705 -0.470514 -0.467475 -0.461240 -0.441733 -0.431631 -0.416285 -0.407954 -0.402201 -0.398980 -0.396667 -0.389097 -0.380537 -0.374857 -0.367507 -0.360221 -0.343585 -0.338620 -0.332252 -0.325261 -0.316577 -0.306942 -0.305409 -0.290478 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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 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 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 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 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 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 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 0.74101 1.22739 0.97727 1.00792 1.07096 0.90091 1.79447 1.79987 1.80296 0.21027 0.21104 0.21064 0.66497 0.71436 0.75264 0.43754 0.69849 0.79182 1.13232 0.85938 0.93470 0.92061 1.01808 1.19903 1.22244 0.26140 0.42993 0.42798 1.13253 0.85913 0.97721 0.85839 1.25513 1.06253 1.05905 0.37153 0.32115 0.31587 1.17433 0.81382 0.75103 0.44346 0.89547 0.86584 0.84792 -0.20516 -0.02344 0.04191 1.17438 0.81381 0.75870 0.44108 0.92626 0.84780 0.82600 -0.13628 -0.07851 0.00278 1.17446 0.81375 0.72953 0.83206 0.91450 0.82066 0.80669 0.22000 0.10747 0.16633 1.17428 0.81394 0.74225 0.47797 0.86947 0.88258 0.87117 -0.03647 -0.13618 -0.04677 1.17434 0.81399 0.74894 0.56157 0.93190 0.86011 0.83619 0.15901 0.17954 0.19181 1.17438 0.81398 0.75265 0.57048 0.94287 0.84620 0.82152 0.06290 0.18010 0.19414 1.17438 0.81399 0.75365 0.55971 0.92926 0.85650 0.82780 0.06815 0.19097 0.19842 1.17438 0.81400 0.75324 0.55219 0.91279 0.86471 0.83739 0.07458 0.21428 0.22064 1.17441 0.81411 0.75465 0.53558 0.92483 0.85298 0.82865 0.02807 0.15242 0.18270 1.17442 0.81413 0.75627 0.53754 0.94411 0.84134 0.81637 0.14854 0.08340 0.12312 1.17464 0.81373 0.79997 0.27309 0.89832 0.76342 0.77193 0.09083 0.14410 0.12676 1.17447 0.81404 0.77393 0.30975 0.71414 0.84246 0.96524 -0.11863 0.19092 -0.13848 1.17437 0.81409 0.75570 0.52398 0.92492 0.76954 0.92654 0.05367 0.22591 0.15553 1.17437 0.81411 0.75283 0.54806 0.92343 0.77684 0.92141 0.09368 0.24036 0.15580 1.17442 0.81415 0.75700 0.52608 0.91205 0.75722 0.93267 0.00997 0.24020 0.08143 1.17442 0.81417 0.75747 0.51463 0.91072 0.75787 0.93336 0.00333 0.23604 0.09239 1.17442 0.81418 0.75587 0.53176 0.94053 0.76038 0.90263 0.14724 0.23518 -0.02235 0.51489 0.24188 0.50999 0.21595 0.51388 0.23269 0.51550 0.24051 0.51545 0.25182 0.51557 0.25144 0.45936 0.38621 0.51160 0.22439 0.51142 0.23025 0.51492 0.25235 0.51505 0.25193 0.51513 0.25154 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 S 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 -0.014547 -0.405865 -0.212540 0.394829 0.423986 -0.585441 0.387759 -0.457390 -0.359220 -0.372823 -0.418212 -0.248391 -0.239228 0.143217 0.472153 -0.324260 -0.400899 -0.205192 -0.194408 -0.239833 0.243221 0.274059 0.253438 0.243990 0.232735 0.232998 0.154431 0.264008 0.258333 0.232738 0.233026 0.233328 0.00000 -5.30029435e-02 -2.07478960e-01 -2.01648602e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1347 -0.5274 -0.5125 0.7476 -90.9015 -126.9268 -119.1489 -6.5131 -3.4379 1.0765 21.4243 -14.6011 -6.8232 -6.5131 -3.4379 1.0765 19.2479 33.0668 53.5411 -22.9509 -5.7156 2.9969 27.3328 4.6096 20.5673 -33.7753 -7519.5735 -839.6713 -906.2685 19.7508 -55.1629 110.6229 -253.6229 -112.3961 -277.7861 -1721.1619 -1548.2781 -277.1082 -26.0271 -36.7117 28.7274 0 -1202.3940581 9.806E-9 9.738E-5 15.9284162,-10.8555359,-5.0728804,-4.8423251,-2.5559791,0.8003638 C01 [X(C17H12O2S1)] -0.0530029 -0.207479 -0.2016486 @ 0.000240070 -0.000113156 -0.000054591 -0.000235274 0.000252735 -0.000145050 0.000056002 0.000043682 0.000002606 0.000201560 -0.000040737 -0.000042548 0.000146873 0.000041177 0.000060754 -0.000170597 0.000214826 0.000248970 -0.000082342 -0.000002001 -0.000235464 -0.000109250 -0.000037273 -0.000016822 0.000031797 0.000024449 0.000018951 -0.000105676 -0.000053198 -0.000056018 -0.000110182 -0.000024790 -0.000012816 0.000100889 -0.000046682 -0.000039425 0.000012062 0.000095860 0.000080624 0.000353139 -0.000287513 0.000154598 0.000023254 0.000004765 0.000112912 -0.000043959 0.000068682 -0.000021744 0.000053594 -0.000026487 -0.000013418 0.000045108 -0.000010381 -0.000030430 -0.000058653 -0.000014223 -0.000037991 0.000001181 -0.000012202 0.000053956 -0.000005991 -0.000004943 -0.000010284 -0.000074783 -0.000012729 0.000004552 0.000000981 0.000030525 0.000000185 -0.000003867 0.000006411 -0.000016105 -0.000022574 0.000018562 0.000001235 -0.000000626 -0.000024614 -0.000008275 -0.000243473 -0.000072995 -0.000055671 0.000009489 -0.000024124 0.000021865 -0.000015989 -0.000008358 0.000021559 -0.000005267 -0.000004701 -0.000002297 0.000012435 0.000009433 0.000017281 0.000000066 0.000010003 -0.000001100 268.24569999999983 AuxInfo=1/0/N:20,18,19,13,12,11,16,17,10,8,9,5,15,4,7,6,14,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:32SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5;s7s8;s4;s5;s10;s11s12;s2s3s7;s2;s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000084659 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C17H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.24569999999983 0 1 AuxInfo=1/0/N:20,18,19,13,12,11,16,17,10,8,9,5,15,4,7,6,14,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:32SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5;s7s8;s4;s5;s10;s11s12;s2s3s7;s2;s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18271.inp" -scrdir="/scratch/" chk=000084659-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 000084659 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 32 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 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 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 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 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| 0.000325 0.000104 0.046833 0.015042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.030195e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1487.2772591786 232 540 232 73 73 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 32 32 32 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 0 268.24569999999983 AuxInfo=1/0/N:20,18,19,13,12,11,16,17,10,8,9,5,15,4,7,6,14,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:32SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5;s7s8;s4;s5;s10;s11s12;s2s3s7;s2;s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.931535 0.000000 4.677583 2.333661 0.000000 2.776426 4.431306 4.916715 0.000000 4.143685 5.231186 5.073134 1.447894 0.000000 1.824978 2.981221 3.762500 1.455643 2.512699 0.000000 2.894129 2.459326 2.435074 2.485574 2.874217 1.423999 0.000000 4.695694 4.923014 4.157216 2.487408 1.434193 2.874909 2.475754 0.000000 4.208561 3.728997 2.776888 2.840024 2.442068 2.473820 1.445893 1.382230 0.000000 3.026755 5.399752 6.239163 1.434699 2.470866 2.529751 3.813128 3.782876 4.273666 0.000000 5.256259 6.642126 6.465816 2.488028 1.431589 3.817753 4.305753 2.495835 3.754073 2.827516 0.000000 4.416027 6.747892 7.383127 2.468960 2.842190 3.808531 4.954336 4.276362 5.109249 1.397422 2.442830 0.000000 5.372814 7.290453 7.485509 2.865847 2.461735 4.321358 5.158958 3.774377 4.903756 2.451826 1.396621 1.428031 0.000000 3.431427 1.438659 1.249010 3.914947 4.349086 2.626839 1.488967 3.744742 2.435355 5.150137 5.779462 6.373728 6.645175 0.000000 4.148608 1.437057 2.812532 5.867761 6.637332 4.416223 3.806321 6.216453 4.934347 6.805265 8.057137 8.166812 8.727217 2.501791 0.000000 5.151682 2.482570 3.006907 6.698558 7.344253 5.281452 4.510197 6.778330 5.451323 7.703932 8.765418 9.037888 9.517908 3.119877 1.409495 0.000000 4.640474 2.416916 3.944070 6.624063 7.492676 5.199456 4.772069 7.171270 5.941057 7.424638 8.880967 8.796094 9.457092 3.597789 1.408483 2.466432 0.000000 6.360286 3.754652 4.234505 8.078121 8.745804 6.646012 5.897198 8.157849 6.813083 9.042374 10.169777 10.394433 10.911945 4.477421 2.424007 1.412643 2.831149 0.000000 5.956669 3.715149 4.945064 8.018424 8.872331 6.583232 6.101597 8.488324 7.212113 8.807832 10.270987 10.186921 10.860634 4.824476 2.428274 2.838660 1.413423 2.448909 0.000000 6.705571 4.236401 5.065687 8.661094 9.430057 7.206434 6.576955 8.924407 7.589672 9.535708 10.853898 10.915410 11.524296 5.181471 2.802690 2.455792 2.451476 1.414895 1.414128 0.000000 5.790643 5.865694 4.773623 3.478199 2.189917 3.970230 3.468291 1.095329 2.155052 4.657978 2.724307 4.910447 4.116169 4.589181 7.088546 7.558228 8.063949 8.908955 9.342713 9.720657 0.000000 5.061572 3.959145 2.338581 3.933206 3.444117 3.442140 2.169497 2.161415 1.093823 5.367227 4.653351 6.182129 5.887464 2.530258 4.933102 5.265186 5.982138 6.549442 7.139374 7.385906 2.503134 0.000000 2.530762 5.279650 6.508302 2.191503 3.466625 2.762461 4.175824 4.672393 4.931678 1.094379 3.921755 2.154332 3.438707 5.325873 6.608411 7.562197 7.106426 8.833651 8.449271 9.229647 5.622673 6.004814 0.000000 6.247825 7.355362 6.861925 3.473496 2.179524 4.689285 4.930250 2.709542 4.085882 3.923728 1.096253 3.442702 2.169014 6.344659 8.734151 9.367162 9.603513 10.766998 10.974437 11.503401 2.476515 4.803890 5.017998 0.000000 4.974329 7.542301 8.362899 3.458159 3.937329 4.689707 5.928915 5.371505 6.179533 2.162073 3.432062 1.095144 2.189042 7.302792 8.932114 9.835579 9.482601 11.161425 10.853815 11.626336 5.988307 7.259220 2.475530 4.345459 0.000000 6.422981 8.384941 8.521231 3.961188 3.455917 5.416732 6.228548 4.660861 5.878150 3.439800 2.167412 2.190600 1.095387 7.717067 9.821635 10.603324 10.544278 12.000147 11.949633 12.619306 4.818142 6.813039 4.335420 2.506283 2.517949 0.000000 1.398596 1.684739 3.794284 3.707313 4.875928 2.363632 2.744640 5.046678 4.190199 4.294026 6.160958 5.690833 6.503317 2.620168 2.767077 3.820759 3.298412 4.989925 4.605647 5.314245 6.113993 4.796494 3.915593 7.052741 6.328886 7.584061 0.000000 5.225071 2.730087 2.704549 6.444276 6.964554 5.110464 4.244172 6.325081 5.027486 7.514277 8.359009 8.790795 9.172054 2.953613 2.178225 1.092689 3.452236 2.187135 3.931257 3.451201 7.043089 4.787336 7.474714 8.899965 9.629330 10.236517 4.034782 0.000000 4.284012 2.612164 4.328009 6.293176 7.224767 4.945999 4.709512 7.035687 5.914103 6.987041 8.558166 8.333357 9.046896 3.781772 2.170822 3.448752 1.094228 3.925141 2.193094 3.451893 7.959440 6.084078 6.625654 9.320811 8.969703 10.114939 3.103874 4.342432 0.000000 7.216524 4.646003 4.808856 8.821200 9.414701 7.422185 6.610798 8.756021 7.415566 9.816613 10.825671 11.144633 11.611004 5.203668 3.417318 2.170481 3.926321 1.095179 3.442036 2.180589 9.443285 7.064625 9.643093 11.373667 11.928291 12.687756 5.884499 2.513518 5.020278 0.000000 6.573352 4.587353 5.890733 8.721295 9.620349 7.319611 6.930462 9.295359 8.056306 9.427306 10.991638 10.795973 11.522504 5.726657 3.421465 3.933802 2.173243 3.443207 1.095145 2.181582 10.158876 8.014544 9.007397 11.718284 11.409834 12.600028 5.296113 5.026386 2.524439 4.349802 0.000000 7.751362 5.331191 6.071122 9.754077 10.522603 8.299027 7.665707 9.996396 8.652138 10.613067 11.947357 11.996404 12.617952 6.257590 3.897797 3.446027 3.443230 2.179970 2.179490 1.095108 10.772112 8.403428 10.280288 12.589270 12.692152 13.713072 6.368459 4.355610 4.359648 2.512046 2.514227 0.000000 C17H12O2S 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 0 268.24569999999983 AuxInfo=1/0/N:20,18,19,13,12,11,16,17,10,8,9,5,15,4,7,6,14,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:32SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5;s7s8;s4;s5;s10;s11s12;s2s3s7;s2;s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9156728 0.1475801 0.1311689 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= 11026 NPrTT= 56400 LenC2= 9344 LenP2D= 29841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.47D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 217 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1202.06649768116 -1201.90796545924 0.158532221914 -1202.24427022473 -0.336304765485 -1202.29541073526 -0.051140510534 -1202.38047436620 -0.085063630935 -1202.39248388634 -0.012009520141 -1202.39383976950 -0.001355883162 -1202.39401265395 -0.000172884452 -1202.39404117512 -0.000028521164 -1202.39404459652 -0.000003421408 -1202.39404345813 0.000001138392 -1202.39404499862 -0.000001540484 -1202.39404506643 -0.000000067815 -1202.39404516144 -0.000000095009 -1202.39404516755 -0.000000006105 -1202.39404516780 -0.000000000257 -1202.39404516785 -0.000000000052 -1202.39404516783 0.000000000022 -1202.39404517 18 1.197261578357e+03 -5.793082675235e+03 1.906149792532e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604173. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.17D-14 1.01D-09 XBig12= 8.75D+02 1.84D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.17D-14 1.01D-09 XBig12= 1.97D+02 2.59D+00. 96 vectors produced by pass 2 Test12= 1.17D-14 1.01D-09 XBig12= 1.39D+00 9.82D-02. 96 vectors produced by pass 3 Test12= 1.17D-14 1.01D-09 XBig12= 1.40D-03 2.75D-03. 83 vectors produced by pass 4 Test12= 1.17D-14 1.01D-09 XBig12= 3.71D-07 4.12D-05. 18 vectors produced by pass 5 Test12= 1.17D-14 1.01D-09 XBig12= 2.33D-11 3.17D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.01D-09 XBig12= 3.30D-15 6.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 488 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.923 -7.977 203.829 1.236 -6.807 103.799 640.041 -46.966 508.583 2.391 -14.453 184.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2311.800S 2017-06-14T16:31:02.000+02:00 -88.08893 -18.83296 -18.77186 -10.04664 -9.98233 -9.96746 -9.94154 -9.93329 -9.93086 -9.92293 -9.92185 -9.92159 -9.92097 -9.91923 -9.91836 -9.91682 -9.91656 -9.91620 -9.91583 -9.91234 -7.69225 -5.71485 -5.70951 -5.70244 -1.02384 -0.95200 -0.81283 -0.79104 -0.76680 -0.73410 -0.70627 -0.69270 -0.68771 -0.68218 -0.65073 -0.61228 -0.58154 -0.56737 -0.56144 -0.53973 -0.52630 -0.48971 -0.47051 -0.46747 -0.46124 -0.44173 -0.43163 -0.41629 -0.40795 -0.40220 -0.39898 -0.39667 -0.38910 -0.38054 -0.37486 -0.36751 -0.36022 -0.34358 -0.33862 -0.33225 -0.32526 -0.31658 -0.30694 -0.30541 -0.29048 -0.28459 -0.28014 -0.24846 -0.23759 -0.23610 -0.22984 -0.22732 -0.19425 -0.10262 -0.06972 -0.05113 -0.04835 -0.02952 -0.00947 0.00637 0.04103 0.05304 0.06881 0.08199 0.10080 0.10510 0.11713 0.12208 0.12516 0.12544 0.12712 0.13099 0.13797 0.14105 0.15072 0.16471 0.17144 0.18562 0.18689 0.19500 0.21025 0.21540 0.22469 0.22915 0.23631 0.23792 0.25031 0.25951 0.26105 0.26626 0.27694 0.28419 0.29744 0.29812 0.30802 0.31381 0.33294 0.33511 0.33855 0.33959 0.34465 0.34587 0.34891 0.35443 0.35602 0.35842 0.36653 0.37002 0.37833 0.38108 0.38635 0.38967 0.39314 0.39706 0.40095 0.40314 0.40471 0.41016 0.41910 0.42340 0.42734 0.43082 0.44546 0.45649 0.46277 0.46995 0.47256 0.48320 0.49184 0.51385 0.52908 0.55515 0.56228 0.56952 0.57194 0.58535 0.59007 0.60299 0.60808 0.61169 0.62428 0.63495 0.64528 0.65474 0.67230 0.68522 0.70264 0.71020 0.73484 0.74316 0.77208 0.78554 0.81006 0.83385 0.85690 0.87405 0.89151 0.90573 0.92327 0.93193 0.94198 0.94410 0.95514 0.96502 0.98753 0.99658 1.00970 1.02185 1.03466 1.05658 1.07484 1.10979 1.11658 1.14026 1.15202 1.16757 1.20890 1.22839 1.24228 1.25625 1.26172 1.31132 1.32503 1.42834 1.45903 1.46802 1.69477 1.75971 5.10067 5.15716 5.24141 7.47804 22.24167 22.28524 22.44849 22.50058 22.51214 22.54417 22.56553 22.57348 22.61351 22.62321 22.65097 22.67504 22.68135 22.74316 22.75330 22.75844 22.78352 41.52074 41.54747 191.73982 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 S 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 -0.014534 -0.405918 -0.212546 0.394838 0.423981 -0.585529 0.387800 -0.457408 -0.359106 -0.372834 -0.418194 -0.248374 -0.239220 0.143224 0.472300 -0.324448 -0.400935 -0.205197 -0.194344 -0.239879 0.243216 0.274008 0.253442 0.243981 0.232723 0.233002 0.154451 0.264011 0.258386 0.232744 0.233012 0.233348 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 S O O C C C C C C C C C C C C C C C C C 0.139917 -0.405918 -0.212546 0.394838 0.423981 -0.585529 0.387800 -0.214193 -0.085098 -0.119393 -0.174213 -0.015651 -0.006217 0.143224 0.472300 -0.060437 -0.142549 0.027547 0.038668 -0.006530 0.00000 5.20244314e-02 -2.88795427e-01 -1.85189953e-02 3.60922571e+02 -7.97665131e+00 2.03829421e+02 1.23609324e+00 -6.80729898e+00 1.03799225e+02 -9.7664 -4.4450 -1.1421 -0.0018 -0.0014 -0.0002 21.0493 24.5105 47.1584 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0091 24.4529 47.1435 66.1821 74.4685 110.7783 162.8273 209.0384 213.1265 244.3058 266.8429 285.2398 357.3547 374.7062 391.5303 408.5783 412.0968 454.1524 457.8776 487.5153 495.3100 525.5954 556.0873 577.6489 604.6959 609.5305 632.2722 669.5918 689.7316 714.7854 733.2261 766.3817 771.9977 791.6283 805.6694 807.5176 834.9959 842.3812 845.5652 894.0710 916.6828 945.8371 957.3537 965.9321 969.9808 989.0997 993.0294 993.4549 1000.5835 1019.7504 1025.7507 1042.1762 1078.3485 1136.8566 1150.4160 1171.7889 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