Gaussian 09 GINC-KIMIK2122 CBGUSER 000005468 EM64L-G09RevD.01 14-Apr-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 248.21299999999985 0 1 AuxInfo=1/0/N:9,18,16,17,14,15,8,10,5,13,6,7,11,12,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:30SOO1O1CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s1;s6;s5;s7s8;s3s7;s2s4s5;s11;s13;s13;s14;s15;s16s17;s5;s8;s9;s9;s9;s10;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27039.inp" -scrdir="/scratch/" chk=000005468.chk nprocshared=8 mem=21GB #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 000005468 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 32 16 16 16 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 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 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 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 (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 1 1 2 2 3 4 5 5 5 5 6 7 7 8 8 9 9 9 10 11 13 13 14 14 15 15 16 16 17 17 18 6 7 12 30 11 12 6 9 12 19 8 10 11 10 20 21 22 23 24 13 14 15 16 25 17 26 18 27 18 28 29 1.7124 1.6806 1.3593 0.9809 1.2401 1.2243 1.479 1.5473 1.5375 1.0994 1.3775 1.3363 1.4943 1.4248 1.0827 1.0956 1.096 1.0951 1.0821 1.4541 1.395 1.3949 1.3949 1.0855 1.3949 1.0869 1.3947 1.0861 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 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 6 12 6 6 6 9 9 12 1 1 5 1 1 10 6 6 10 5 5 5 21 21 22 7 7 8 3 3 7 2 2 4 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 7 30 9 12 19 12 19 19 5 8 8 10 11 11 10 20 20 21 22 23 22 23 23 8 24 24 7 13 13 4 5 5 14 15 15 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 89.7988 111.8548 114.4048 113.2745 109.2851 107.4629 106.959 104.8484 119.4741 112.038 128.4877 116.2956 117.1263 126.578 112.0573 123.7416 124.201 110.5345 111.1588 111.5698 107.9222 107.7316 107.7677 109.8103 125.5907 124.599 117.3036 120.2819 122.4145 122.5203 113.5262 123.9509 120.0023 120.0048 119.9929 120.0034 122.5038 117.4925 119.9971 121.4624 118.5405 120.0016 120.0279 119.9705 120.0053 120.0169 119.9778 119.9996 120.0025 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 30 30 9 9 12 12 19 19 6 6 6 12 12 12 19 19 19 6 6 9 9 19 19 1 1 5 5 1 1 11 11 1 1 10 10 6 6 20 20 3 3 7 7 11 11 15 15 11 11 14 14 13 13 25 25 13 13 26 26 14 14 27 27 15 15 28 28 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 7 7 12 12 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 8 10 11 4 5 1 8 1 8 1 8 21 22 23 21 22 23 21 22 23 2 4 2 4 2 4 10 20 10 20 8 24 8 24 3 13 3 13 7 24 7 24 14 15 14 15 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 -179.8433 -0.0125 0.0163 179.9096 0.1722 179.6 118.6822 -61.1174 -117.6836 62.5168 -1.1927 179.0077 -52.0626 67.7613 -171.9163 -178.7612 -58.9374 61.385 69.1037 -171.0724 -50.75 -179.7615 -0.3431 -52.4007 127.0176 61.1616 -119.4201 0.0067 -179.9034 179.8185 -0.0916 -0.0151 179.9581 -179.8969 0.0763 -89.8635 90.1172 90.0174 -90.0019 0.0049 -179.9686 179.9145 -0.059 -179.9824 0.0013 0.0375 -179.9788 179.9878 0.1939 0.0041 -179.7898 -179.9846 0.0065 -0.0009 179.9902 -0.0026 -179.9549 179.8014 -0.1508 -0.0039 179.9993 -179.9952 0.0079 -0.0022 -179.9836 179.9501 -0.0313 0.0054 179.9868 -179.9978 -0.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8061 LenP2D= 25923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.86D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00236 0.00493 0.00712 0.01376 0.01589 0.01875 0.02000 0.02050 0.02148 0.02149 0.02156 0.02157 0.02157 0.02158 0.02158 0.02209 0.02316 0.02368 0.02503 0.02723 0.04004 0.04286 0.04795 0.05086 0.05546 0.05619 0.06278 0.14519 0.14991 0.15700 0.15976 0.15995 0.15999 0.16003 0.16009 0.16052 0.16090 0.16119 0.16402 0.17825 0.19481 0.22000 0.22028 0.22724 0.23554 0.23989 0.24350 0.24858 0.25109 0.25397 0.26700 0.27477 0.27859 0.29790 0.31880 0.33623 0.34001 0.34152 0.34217 0.34601 0.34748 0.35103 0.35216 0.35263 0.35272 0.35410 0.35534 0.35987 0.36258 0.40361 0.42201 0.42669 0.43111 0.45986 0.46531 0.46661 0.47478 0.48120 0.49544 0.51244 0.55108 0.83015 0.91891 RFO step: Lambda=-5.84796081D-08. 1 2 0.00092954 0.00000037 0.00000031 0.00000021 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 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 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 3.39909 3.42924 2.64211 1.88353 2.41155 2.36230 2.86931 2.94214 2.89147 2.08448 2.63392 2.64386 2.78511 2.70734 2.06460 2.08422 2.08354 2.08743 2.06320 2.84410 2.68512 2.68508 2.66884 2.06894 2.66263 2.06918 2.67219 2.07029 2.67639 2.07005 2.07070 1.57455 1.91110 1.94188 1.90886 1.91235 1.91216 1.91218 1.87519 2.08748 1.94867 2.24572 1.92894 2.05315 2.29800 1.97983 2.13590 2.16744 1.91565 1.92409 1.93119 1.89950 1.89682 1.89601 1.99265 2.13717 2.15266 2.09827 2.09737 2.08747 2.13677 1.94323 2.20317 2.14650 2.05321 2.08175 2.09760 2.09488 2.08962 2.10179 2.06629 2.11508 2.09768 2.09062 2.09484 2.09521 2.09322 2.09473 2.09200 2.09526 2.09586 -3.10530 -0.01418 0.01386 3.08078 0.02038 -3.12625 1.79883 -1.28266 -2.36954 0.83215 -0.31833 2.88336 -0.99270 1.09944 -3.08600 -3.10558 -1.01343 1.08430 1.12456 -3.06648 -0.96874 1.93703 -1.20984 -2.21343 0.92289 -0.13738 2.99893 0.01110 -3.13631 3.09648 -0.05093 -0.01053 3.09209 -3.06354 0.03908 -0.23833 2.91652 2.80960 -0.31874 -0.00026 -3.10249 -3.13591 0.04504 2.55621 -0.52184 -0.59864 2.60650 -3.09030 0.00095 -0.01324 3.07801 3.10710 -0.02622 0.02661 -3.10671 -0.00877 3.12275 -3.10017 0.03135 -0.01792 3.12927 3.11517 -0.02083 0.01764 -3.13619 -3.11385 0.01551 -0.00431 -3.13367 3.13168 0.00233 -0.00002 0.00003 -0.00001 -0.00001 0.00007 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00007 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00002 0.00002 0.00005 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00006 -0.00007 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00003 -0.00005 -0.00005 0.00000 0.00004 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00014 0.00011 -0.00001 0.00006 -0.00005 -0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00012 -0.00011 -0.00008 -0.00004 0.00012 -0.00001 0.00003 -0.00002 0.00016 -0.00010 -0.00005 0.00002 0.00006 -0.00008 0.00003 -0.00007 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00021 -0.00005 0.00011 -0.00033 -0.00004 -0.00006 0.00018 -0.00002 0.00017 -0.00003 0.00015 -0.00005 -0.00005 -0.00002 -0.00003 -0.00001 0.00002 0.00001 -0.00007 -0.00003 -0.00004 0.00011 0.00009 0.00012 0.00010 0.00018 0.00015 -0.00003 0.00001 0.00016 0.00020 -0.00015 -0.00005 0.00039 0.00049 0.00076 0.00079 0.00020 0.00022 0.00012 0.00001 0.00008 -0.00003 0.00057 0.00047 0.00054 0.00044 -0.00018 -0.00030 -0.00009 -0.00021 0.00013 0.00009 0.00003 -0.00001 0.00008 0.00005 0.00019 0.00016 0.00004 0.00003 0.00008 0.00007 -0.00001 -0.00002 0.00002 0.00001 -0.00005 -0.00004 -0.00004 -0.00003 -0.00004 0.00008 -0.00003 -0.00004 0.00007 0.00001 -0.00002 -0.00008 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00019 -0.00002 0.00007 0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00006 0.00013 -0.00009 -0.00015 -0.00002 0.00017 0.00012 -0.00002 0.00005 0.00007 -0.00013 0.00003 -0.00005 0.00003 -0.00003 0.00002 0.00001 0.00010 0.00002 0.00004 -0.00010 -0.00003 -0.00003 -0.00002 -0.00006 0.00010 -0.00008 0.00004 0.00004 -0.00001 0.00005 -0.00004 0.00000 -0.00003 0.00004 -0.00002 -0.00004 0.00006 -0.00004 -0.00006 0.00009 -0.00002 0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00004 -0.00002 -0.00001 0.00028 0.00001 0.00031 0.00044 0.00005 0.00024 -0.00075 -0.00045 -0.00070 -0.00039 -0.00082 -0.00051 0.00044 0.00038 0.00038 0.00057 0.00051 0.00052 0.00042 0.00037 0.00037 -0.00116 -0.00096 -0.00126 -0.00106 -0.00104 -0.00084 -0.00033 0.00013 -0.00062 -0.00016 -0.00056 -0.00012 -0.00071 -0.00027 -0.00014 -0.00006 0.00003 0.00011 0.00059 0.00014 0.00012 -0.00032 0.00054 0.00033 0.00046 0.00025 -0.00017 -0.00006 0.00003 0.00015 0.00016 0.00016 -0.00004 -0.00004 0.00000 0.00003 -0.00011 -0.00008 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00003 0.00005 0.00000 -0.00009 0.00003 -0.00005 -0.00002 0.00012 0.00002 -0.00001 -0.00009 0.00000 -0.00001 0.00004 0.00005 -0.00008 -0.00005 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00018 -0.00002 0.00009 0.00002 0.00001 -0.00005 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00005 0.00017 -0.00006 -0.00019 -0.00007 0.00017 0.00015 0.00001 0.00004 0.00008 -0.00012 0.00003 -0.00019 0.00013 -0.00003 0.00008 -0.00004 0.00009 0.00006 0.00004 -0.00009 -0.00004 -0.00006 -0.00003 0.00006 -0.00001 -0.00016 0.00000 0.00016 -0.00002 0.00008 -0.00006 0.00016 -0.00013 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00012 0.00013 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00006 -0.00003 0.00042 0.00011 0.00002 0.00019 -0.00057 -0.00046 -0.00053 -0.00042 -0.00067 -0.00057 0.00038 0.00037 0.00035 0.00055 0.00054 0.00052 0.00036 0.00034 0.00033 -0.00105 -0.00087 -0.00114 -0.00096 -0.00086 -0.00068 -0.00036 0.00014 -0.00046 0.00004 -0.00071 -0.00016 -0.00032 0.00022 0.00062 0.00073 0.00023 0.00033 0.00070 0.00015 0.00020 -0.00036 0.00110 0.00080 0.00099 0.00069 -0.00036 -0.00036 -0.00005 -0.00006 0.00029 0.00025 -0.00001 -0.00005 0.00008 0.00007 0.00008 0.00008 0.00005 0.00002 0.00009 0.00006 -0.00004 0.00000 -0.00003 0.00001 -0.00003 -0.00007 0.00001 -0.00003 3.39900 3.42928 2.64205 1.88351 2.41167 2.36232 2.86930 2.94205 2.89148 2.08447 2.63395 2.64391 2.78503 2.70729 2.06463 2.08424 2.08355 2.08742 2.06321 2.84392 2.68510 2.68518 2.66886 2.06895 2.66258 2.06918 2.67216 2.07029 2.67641 2.07005 2.07070 1.57450 1.91127 1.94182 1.90867 1.91228 1.91234 1.91233 1.87520 2.08752 1.94875 2.24559 1.92897 2.05296 2.29813 1.97980 2.13599 2.16739 1.91574 1.92415 1.93123 1.89941 1.89679 1.89595 1.99262 2.13723 2.15265 2.09811 2.09737 2.08763 2.13675 1.94331 2.20311 2.14666 2.05309 2.08173 2.09760 2.09489 2.08960 2.10179 2.06617 2.11520 2.09768 2.09063 2.09483 2.09521 2.09325 2.09471 2.09201 2.09524 2.09587 -3.10523 -0.01421 0.01428 3.08089 0.02040 -3.12606 1.79826 -1.28312 -2.37007 0.83173 -0.31901 2.88279 -0.99232 1.09981 -3.08565 -3.10503 -1.01290 1.08483 1.12492 -3.06614 -0.96842 1.93598 -1.21071 -2.21457 0.92193 -0.13825 2.99825 0.01074 -3.13617 3.09602 -0.05089 -0.01124 3.09193 -3.06386 0.03931 -0.23771 2.91725 2.80982 -0.31840 0.00045 -3.10233 -3.13572 0.04469 2.55731 -0.52104 -0.59765 2.60719 -3.09066 0.00059 -0.01330 3.07795 3.10739 -0.02597 0.02660 -3.10676 -0.00869 3.12282 -3.10008 0.03143 -0.01787 3.12928 3.11526 -0.02078 0.01760 -3.13619 -3.11388 0.01551 -0.00434 -3.13373 3.13169 0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.003386 0.000930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.121737e-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 1 1 2 2 3 4 5 5 5 5 6 7 7 8 8 9 9 9 10 11 13 13 14 14 15 15 16 16 17 17 18 6 7 12 30 11 12 6 9 12 19 8 10 11 10 20 21 22 23 24 13 14 15 16 25 17 26 18 27 18 28 29 1.7987 1.8147 1.3981 0.9967 1.2761 1.2501 1.5184 1.5569 1.5301 1.1031 1.3938 1.3991 1.4738 1.4327 1.0925 1.1029 1.1026 1.1046 1.0918 1.505 1.4209 1.4209 1.4123 1.0948 1.409 1.095 1.4141 1.0955 1.4163 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 12 6 6 6 9 9 12 1 1 5 1 1 10 6 6 10 5 5 5 21 21 22 7 7 8 3 3 7 2 2 4 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 7 30 9 12 19 12 19 19 5 8 8 10 11 11 10 20 20 21 22 23 22 23 23 8 24 24 7 13 13 4 5 5 14 15 15 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 90.2149 109.4982 111.2618 109.3696 109.5693 109.559 109.5597 107.4404 119.6037 111.6506 128.6701 110.5199 117.6366 131.6659 113.4359 122.3783 124.1849 109.7587 110.2424 110.6491 108.8331 108.68 108.6332 114.1705 122.4509 123.3385 120.2221 120.1703 119.6032 122.4281 111.3387 126.2325 122.9856 117.6404 119.2754 120.1834 120.0276 119.7264 120.4237 118.3896 121.185 120.1883 119.7837 120.0255 120.0468 119.933 120.0195 119.8629 120.0494 120.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 30 30 9 9 12 12 19 19 6 6 6 12 12 12 19 19 19 6 6 9 9 19 19 1 1 5 5 1 1 11 11 1 1 10 10 6 6 20 20 3 3 7 7 11 11 15 15 11 11 14 14 13 13 25 25 13 13 26 26 14 14 27 27 15 15 28 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 7 7 12 12 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 8 10 11 4 5 1 8 1 8 1 8 21 22 23 21 22 23 21 22 23 2 4 2 4 2 4 10 20 10 20 8 24 8 24 3 13 3 13 7 24 7 24 14 15 14 15 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 -177.9204 -0.8124 0.7944 176.5159 1.168 -179.1208 103.0654 -73.4911 -135.7647 47.6788 -18.2391 165.2044 -56.8777 62.9935 -176.815 -177.9367 -58.0655 62.126 64.4325 -175.6963 -55.5048 110.9835 -69.3187 -126.8199 52.8778 -7.8715 171.8263 0.636 -179.6971 177.415 -2.9181 -0.6035 177.1636 -175.5277 2.2394 -13.6553 167.1046 160.978 -18.2622 -0.0147 -177.7593 -179.6747 2.5807 146.4599 -29.8993 -34.2995 149.3413 -177.0611 0.0544 -0.7587 176.3567 178.0238 -1.5023 1.5248 -178.0013 -0.5023 178.9203 -177.6264 1.7961 -1.0268 179.2937 178.4859 -1.1936 1.0106 -179.6905 -178.4105 0.8884 -0.2472 -179.5458 179.432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.21299999999985 AuxInfo=1/0/N:9,18,16,17,14,15,8,10,5,13,6,7,11,12,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:30SOO1O1CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s1;s6;s5;s7s8;s3s7;s2s4s5;s11;s13;s13;s14;s15;s16s17;s5;s8;s9;s9;s9;s10;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.960106 0.000000 3.383637 8.210916 0.000000 4.088938 2.266240 6.997823 0.000000 2.758985 2.424903 5.892997 2.442397 0.000000 1.712402 3.726308 4.542752 2.826562 1.478993 0.000000 1.680555 6.031315 2.338972 4.669533 3.838635 2.395073 0.000000 2.569068 4.502182 4.414451 3.144297 2.573109 1.377529 2.259726 0.000000 3.871801 2.821565 6.620479 3.496725 1.547293 2.544134 4.779565 3.245699 0.000000 2.569005 5.808075 3.247029 4.267669 3.763969 2.324166 1.336324 1.424797 4.512954 0.000000 2.710597 7.426950 1.240066 6.026378 5.244378 3.847864 1.494325 3.714365 6.189368 2.529574 0.000000 3.840993 1.359304 6.993532 1.224271 1.537517 2.519612 4.750799 3.227687 2.487145 4.490088 6.159669 0.000000 3.604626 8.074785 2.338957 6.471889 6.121159 4.777688 2.583982 4.649147 7.260728 3.476236 1.454106 6.796872 0.000000 3.749340 7.552465 3.592375 5.770873 5.914987 4.682591 2.953160 4.568650 7.220240 3.619120 2.467610 6.285003 1.395007 0.000000 4.823598 9.429744 2.780354 7.856808 7.445228 6.110730 3.849234 5.981366 8.546935 4.737561 2.467558 8.169134 1.394912 2.416054 0.000000 5.039292 8.520225 4.753754 6.675664 7.104020 5.961600 4.347901 5.855931 8.477948 4.946867 3.746676 7.303531 2.416169 1.394896 2.789834 0.000000 5.882442 10.221168 4.174116 8.543340 8.420797 7.138182 4.999880 7.013883 9.632869 5.815212 3.746576 8.976244 2.416011 2.789654 1.394898 2.415895 0.000000 5.972149 9.813700 4.985705 8.025326 8.272073 7.074828 5.200251 6.960750 9.602310 5.901715 4.243972 8.595109 2.789866 2.415899 2.416119 1.394720 1.394921 0.000000 2.722735 2.642600 6.022055 3.079937 1.099441 2.114301 4.162145 3.429853 2.143665 4.412117 5.413157 2.106920 6.229814 6.052009 7.485868 7.188131 8.430850 8.300251 0.000000 3.613918 4.411186 5.353868 3.071439 2.910777 2.174123 3.288759 1.082737 3.250204 2.221856 4.692521 3.243523 5.581532 5.415571 6.903653 6.633966 7.895546 7.779080 3.938941 0.000000 3.769328 3.854279 6.172371 4.417190 2.187151 2.762741 4.640326 3.445862 1.095571 4.497676 5.938672 3.455254 7.144356 7.313365 8.345838 8.633522 9.523868 9.651210 2.541975 3.610190 0.000000 4.445029 3.114808 6.931034 3.489994 2.195316 2.887806 5.026319 3.122428 1.095952 4.464958 6.482464 2.725676 7.556876 7.480500 8.868286 8.737721 9.951605 9.893666 3.065608 2.770810 1.772105 0.000000 4.693170 2.530037 7.590926 3.903928 2.199861 3.482255 5.770209 4.286044 1.095148 5.571898 7.157280 2.751715 8.185148 8.088176 9.467079 9.298784 10.520103 10.444749 2.437930 4.241589 1.769308 1.770023 0.000000 3.611531 6.668541 3.468904 4.990474 4.742145 3.351671 2.154030 2.225286 5.369687 1.082095 2.874462 5.349719 3.664513 3.855657 4.781880 5.073543 5.808599 5.931041 5.459903 2.647852 5.343896 5.159026 6.445249 0.000000 3.244695 6.554649 3.960942 4.704832 5.048936 3.885998 2.614826 3.782991 6.396443 3.079567 2.727168 5.280893 2.179850 1.085494 3.415909 2.126498 3.874396 3.381986 5.263790 4.576342 6.609982 6.617862 7.240611 3.458412 0.000000 5.186537 9.997160 2.508012 8.543123 7.871630 6.525227 4.200954 6.394120 8.842037 5.110519 2.709775 8.749813 2.170163 3.410643 1.086852 3.876430 2.139080 3.390975 7.894573 7.324848 8.509998 9.178068 9.776057 5.117874 4.333835 0.000000 5.517165 8.394031 5.709486 6.488395 7.263164 6.249517 4.970814 6.158596 8.697040 5.428914 4.619963 7.235093 3.400560 2.154419 3.875905 1.086072 3.399924 2.153651 7.361307 6.841223 8.981064 8.925908 9.458325 5.574089 2.439594 4.962476 0.000000 6.842141 11.276164 4.836871 9.625542 9.439754 8.152776 5.962274 8.027086 10.622476 6.789386 4.619887 10.038717 3.400447 3.875836 2.154395 3.400043 1.086181 2.153999 9.418380 8.910949 10.459908 10.955367 11.511129 6.730563 4.960509 2.457583 4.296635 0.000000 6.978798 10.612729 6.050907 8.796807 9.202726 8.053745 6.259430 7.944140 10.572933 6.920576 5.330034 9.426670 3.875928 3.400125 3.400283 2.153983 2.154115 1.086061 9.209613 8.726593 10.665241 10.861387 11.388233 6.917550 4.272071 4.283768 2.480344 2.480643 0.000000 5.703423 0.980912 8.926949 2.385737 3.293939 4.463569 6.682130 5.099740 3.725356 6.388184 8.065085 1.950025 8.599730 7.944057 9.963485 8.807709 10.664715 10.143365 3.542155 4.906726 4.787235 3.851263 3.421008 7.181492 6.907552 10.601469 8.564510 11.732830 10.879473 0.000000 0.8990392 0.1842387 0.1648531 -9.99080 -9.94052 -9.92913 -9.92382 -9.91995 -9.91859 -9.91628 -9.91441 -9.91396 -9.91378 -9.90610 -9.90399 -9.89683 -7.73004 -5.75142 -5.74618 -5.74143 -1.04370 -0.96880 -0.95517 -0.84966 -0.80105 -0.75285 -0.71257 -0.69365 -0.69335 -0.67080 -0.61573 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AuxInfo=1/0/N:9,18,16,17,14,15,8,10,5,13,6,7,11,12,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:30SOO1O1CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s1;s6;s5;s7s8;s3s7;s2s4s5;s11;s13;s13;s14;s15;s16s17;s5;s8;s9;s9;s9;s10;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.558065 0.000000 3.017369 7.469743 0.000000 4.850742 2.322057 7.605453 0.000000 2.870404 2.419279 5.846178 2.482942 0.000000 1.798721 3.398218 4.563372 3.120174 1.518376 0.000000 1.814677 5.652484 2.386224 5.387849 4.044150 2.559871 0.000000 2.651047 4.176627 4.718646 3.196969 2.625430 1.393809 2.377257 0.000000 3.795653 3.562624 6.547911 3.027981 1.556914 2.538493 4.851512 3.334275 0.000000 2.651485 5.369784 3.710387 4.582143 3.837759 2.362970 1.399072 1.432664 4.545040 0.000000 2.818935 6.993153 1.276135 6.854614 5.426632 3.987963 1.473818 3.818887 6.184981 2.621276 0.000000 4.032155 1.398142 6.950856 1.250074 1.530102 2.487519 4.926434 3.089307 2.521950 4.431469 6.362489 0.000000 4.213783 8.033583 2.413326 7.673562 6.605728 5.102705 2.574636 4.582652 7.360687 3.180114 1.505033 7.361948 0.000000 4.801992 7.943169 3.654576 7.452847 6.826132 5.330053 3.095037 4.569757 7.702639 3.212685 2.571503 7.300337 1.420906 0.000000 5.311074 9.375515 2.874892 8.994152 7.816236 6.332005 3.790343 5.842588 8.440748 4.439783 2.503638 8.676518 1.420884 2.452028 0.000000 6.212509 9.203980 4.818324 8.597078 8.166301 6.676933 4.485573 5.803651 9.008015 4.468985 3.855773 8.553669 2.455887 1.412290 2.825893 0.000000 6.610981 10.461077 4.258986 9.955707 9.004466 7.495378 4.986835 6.843648 9.638977 5.411846 3.809907 9.748739 2.455978 2.829518 1.409006 2.449455 0.000000 6.996208 10.387305 5.065005 9.780468 9.161221 7.646211 5.270237 6.828911 9.894882 5.425650 4.340928 9.696644 2.837756 2.450010 2.447351 1.414060 1.416283 0.000000 2.854287 2.388020 5.843985 3.314014 1.103058 2.155036 4.385233 3.473069 2.188751 4.493880 5.631957 2.137676 6.930599 7.252071 8.109169 8.633941 9.361077 9.596050 0.000000 3.703275 4.195427 5.767281 2.645279 2.939861 2.183411 3.407988 1.092541 3.427377 2.237205 4.803450 2.971059 5.393362 5.193379 6.637918 6.292469 7.520481 7.371762 3.949796 0.000000 3.554321 4.432698 6.048613 4.059948 2.191216 2.761670 4.659190 3.617598 1.102924 4.576032 5.843392 3.480070 7.092934 7.629102 8.044377 8.949005 9.297820 9.705082 2.551905 3.932511 0.000000 4.306862 4.023873 6.886497 2.782049 2.197153 2.817472 4.988327 3.137126 1.102561 4.393373 6.358396 2.752579 7.373346 7.605472 8.448835 8.828199 9.555170 9.727139 3.101656 2.927847 1.793652 0.000000 4.686921 3.566599 7.507643 3.309490 2.203886 3.496687 5.889581 4.352973 1.104618 5.611705 7.213077 2.792649 8.424759 8.756792 9.510558 10.070059 10.724371 10.979400 2.508892 4.349482 1.793608 1.792787 0.000000 3.706042 6.230006 4.189293 5.191335 4.808042 3.389890 2.188306 2.227972 5.408330 1.091801 2.970380 5.248344 2.997235 2.744744 4.167808 3.788138 4.909745 4.754288 5.537487 2.646891 5.458854 5.088235 6.478434 0.000000 4.408640 7.040810 3.971677 6.578412 6.145370 4.705459 2.837096 3.919975 7.140413 2.730681 2.805850 6.454038 2.185086 1.094839 3.445915 2.174088 3.923595 3.439315 6.593581 4.485354 7.205821 7.044114 8.155980 2.371698 0.000000 5.313312 9.644359 2.570860 9.361284 7.933297 6.513530 4.035170 6.201454 8.454746 4.878441 2.665688 8.948799 2.167334 3.435218 1.094966 3.920425 2.186776 3.447661 8.142464 7.068476 7.928001 8.542728 9.499092 4.774014 4.338916 0.000000 6.850039 9.369856 5.768267 8.695802 8.557229 7.118941 5.164540 6.156060 9.455919 4.943941 4.742452 8.758750 3.446965 2.175292 3.921248 1.095548 3.442778 2.179485 9.070747 6.503157 9.511906 9.216994 10.492459 4.191662 2.499543 5.015594 0.000000 7.483151 11.474961 4.928333 10.967637 9.936465 8.440039 5.923528 7.822184 10.498341 6.397937 4.676968 10.747146 3.447428 3.924941 2.173839 3.442381 1.095423 2.181318 10.271070 8.503945 10.084150 10.419287 11.582624 5.901268 5.018944 2.522691 4.348455 0.000000 8.080841 11.355330 6.133816 10.684513 10.187799 8.677072 6.344231 7.799764 10.913148 6.419140 5.436509 10.663355 3.933521 3.442395 3.440042 2.179922 2.182294 1.095766 10.648973 8.270239 10.744090 10.698622 11.999604 5.671619 4.342986 4.355942 2.511000 2.513590 0.000000 5.422503 0.996721 8.265591 2.404031 3.290125 4.177533 6.355559 4.738536 4.322073 5.938532 7.704122 1.969398 8.636789 8.402328 10.013530 9.591341 11.026051 10.839158 3.376994 4.579719 5.275433 4.619354 4.256260 6.697554 7.435446 10.360379 9.649046 12.066845 11.762422 0.000000 0.9745416 0.1601818 0.1475260 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 7917 LenP2D= 25395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.05D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1162.85860726226 -1162.78653214127 0.072075120990 -1163.17527741988 -0.388745278619 -1163.01122028909 0.164057130795 -1163.27475607622 -0.263535787129 -1163.32068883525 -0.045932759027 -1163.32223072841 -0.001541893164 -1163.32246808183 -0.000237353418 -1163.32255538100 -0.000087299175 -1163.32255789081 -0.000002509807 -1163.32263423091 -0.000076340101 -1163.32263328775 0.000000943165 -1163.32263455132 -0.000001263576 -1163.32263459676 -0.000000045439 -1163.32263461511 -0.000000018346 -1163.32263461725 -0.000000002146 -1163.32263461744 -0.000000000186 -1163.32263461747 -0.000000000026 -1163.32263461745 0.000000000015 -1163.32263462 19 1.160055880087e+03 -5.413766734055e+03 1.749711852266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882433. IVT= 156410 IEndB= 156410 NGot= 2818572288 MDV= 2563521548 LenX= 2563521548 LenY= 2563476163 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.03646850e-01 1.11923458e+00 3.02163058e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 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 0.005645469 0.007659463 0.060633248 0.022460381 -0.008918572 0.019733522 -0.012991019 -0.044920520 0.008404498 -0.015937782 0.028914956 -0.026757159 0.025159942 0.006028160 0.009420098 0.037605047 0.006142610 -0.020544570 -0.081033161 -0.003667068 0.004440438 0.009928184 -0.001019841 -0.007451568 0.001338052 -0.007055228 0.000722549 0.022646309 0.000733001 -0.036789596 0.013832363 0.000200849 -0.006448730 -0.017742982 -0.022740018 0.004721494 0.009451352 0.006645968 -0.002507474 0.005540997 0.017097820 -0.003527284 -0.018486973 -0.007440174 0.004132188 0.003186408 0.010402266 -0.001938766 -0.008183340 -0.006395853 0.002274947 -0.008218751 0.011060873 -0.000202542 0.000389527 -0.000528548 0.007030254 0.004432714 0.001438583 -0.003738825 -0.003291383 -0.004456224 0.000862232 0.000126333 -0.000783696 -0.005683667 0.003322526 0.003264194 0.002432507 -0.003939120 -0.000826140 -0.003951892 0.007725617 -0.003729281 -0.000914673 0.004160599 -0.006547523 0.000254336 0.001728325 0.005993392 -0.001105005 -0.005925537 -0.001671138 0.001182668 -0.004656631 0.004991774 0.000092643 0.001726534 0.010125916 -0.004775873 0.081033161 0.016024096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1163.36501331421 -1163.36504985436 -0.000036540156 -1163.36504890228 0.000000952078 -1163.36505008521 -0.000001182923 -1163.36505014009 -0.000000054879 -1163.36505016742 -0.000000027339 -1163.36505016912 -0.000000001698 -1163.36505016929 -0.000000000167 -1163.36505016932 -0.000000000031 -1163.36505016930 0.000000000022 -1163.36505017 10 1.158598194833e+03 -5.334767263735e+03 1.710917168997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882433. IVT= 156410 IEndB= 156410 NGot= 2818572288 MDV= 2563521548 LenX= 2563521548 LenY= 2563476163 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.02441 0.02475 0.01636 0.01774 -0.02055 -0.00537 0.00685 -0.06627 0.00557 -0.00269 0.00917 0.00087 -0.00695 -0.00240 0.00131 -0.00120 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 O 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 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 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 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 O 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 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 0.74109 1.22726 0.97912 1.00553 1.09578 0.89159 1.79036 1.80455 1.79965 0.21155 0.20958 0.20994 0.60252 0.78107 0.72457 0.29198 0.76434 0.57219 1.13239 0.85934 0.95777 0.88480 1.18447 1.08697 1.16856 0.42530 0.30774 0.39608 1.13256 0.85913 0.97624 0.87587 1.33689 1.00648 1.01358 0.45331 0.30202 0.27216 1.13254 0.85915 0.97676 0.85467 1.09863 1.19735 1.07913 0.39544 0.39548 0.24713 1.17426 0.81405 0.72179 0.65365 0.85040 0.85407 0.94616 0.02563 0.04289 0.14866 1.17448 0.81392 0.75068 0.59213 0.88106 0.81305 0.85400 -0.07721 0.26694 0.04221 1.17443 0.81385 0.74143 0.69225 0.85942 0.84735 0.87401 -0.05061 0.26284 0.03505 1.17436 0.81409 0.75039 0.52399 0.90435 0.81433 0.90708 0.04683 0.20559 0.12939 1.17426 0.81434 0.72735 0.70070 0.92191 0.86894 0.91098 0.20218 0.16239 0.18946 1.17440 0.81398 0.75470 0.55316 0.92633 0.78266 0.89766 0.07552 0.20746 0.09177 1.17456 0.81373 0.78468 0.36795 0.92097 0.76868 0.79959 -0.04555 0.13588 0.12174 1.17471 0.81388 0.80986 0.25800 0.75125 0.84688 0.81391 0.15558 0.12636 0.05841 1.17437 0.81389 0.75608 0.44452 0.89975 0.89374 0.80783 -0.10209 -0.15591 0.15610 1.17440 0.81398 0.75388 0.56380 0.93403 0.89732 0.77623 0.16972 0.08844 0.20644 1.17441 0.81401 0.75575 0.55993 0.89879 0.92387 0.78007 0.04264 0.21205 0.19442 1.17441 0.81414 0.75490 0.52620 0.90263 0.91489 0.78828 -0.02986 0.16639 0.22567 1.17441 0.81414 0.75511 0.53398 0.92789 0.89276 0.78486 0.13186 0.02882 0.18782 1.17444 0.81414 0.75821 0.53576 0.92345 0.89102 0.77995 0.10379 0.03722 0.21115 0.51014 0.23041 0.50744 0.20456 0.50899 0.25360 0.50804 0.24814 0.50996 0.26169 0.51085 0.20569 0.51557 0.21836 0.51116 0.21849 0.51549 0.25241 0.51530 0.25139 0.51542 0.25127 0.47179 0.14787 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 S O O O 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 0.297336 -0.403426 -0.228240 -0.236281 -0.231571 -0.111253 -0.250027 -0.270392 -0.672517 -0.277645 0.157778 0.191158 0.311715 -0.378243 -0.355936 -0.237646 -0.231657 -0.229123 0.259452 0.287998 0.237409 0.243825 0.228350 0.283458 0.266069 0.270348 0.232097 0.233307 0.233312 0.380342 0.00000 4.04507725e-01 7.28338751e-01 -8.85180186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0282 1.8513 -2.2499 3.0897 -88.6876 -106.2894 -122.1952 -4.0549 12.8888 3.1892 17.0365 -0.5653 -16.4712 -4.0549 12.8888 3.1892 -84.8906 26.4231 -94.6027 -5.3313 16.9475 -14.0758 -24.0530 8.3097 -31.3949 17.6546 -6794.5176 -806.8295 -753.5820 303.0002 209.6756 207.9760 169.3446 -83.0022 181.7517 -1223.8215 -1580.8978 -284.0408 79.2324 41.5690 7.2693 0 -1163.3650502 4.337E-9 2.446E-5 12.6662146,-0.4203056,-12.245909,-3.0147091,9.5825379,2.3710594 C01 [X(C14H12O3S1)] 0.4045077 0.7283388 -0.8851802 @ 0.000032888 -0.000028406 0.000020690 0.000002576 0.000020225 -0.000040099 0.000003697 -0.000046699 0.000057008 -0.000005466 -0.000000643 -0.000003738 -0.000000211 -0.000018272 -0.000015797 -0.000016798 -0.000018205 0.000041860 -0.000028746 0.000018810 -0.000009520 -0.000005065 0.000038469 0.000008597 -0.000015439 0.000022432 0.000016860 0.000028257 -0.000029262 -0.000026150 -0.000039061 0.000091689 -0.000090843 0.000001383 -0.000006974 0.000023827 0.000085443 0.000006495 0.000033930 0.000004406 -0.000013358 0.000001092 -0.000062920 -0.000017855 -0.000000710 -0.000017160 0.000001633 -0.000012264 0.000022430 -0.000014467 0.000012667 0.000012012 0.000011484 0.000001169 -0.000007066 0.000010790 -0.000004333 0.000000741 0.000002412 -0.000012605 -0.000001121 -0.000009808 -0.000007626 0.000000913 -0.000012222 -0.000003348 -0.000004022 -0.000006944 -0.000002014 -0.000010448 -0.000001466 -0.000001807 0.000007396 -0.000003116 -0.000002793 0.000013740 0.000005002 0.000006570 -0.000001504 -0.000001468 -0.000003284 -0.000001637 0.000005608 -0.000000200 0.000001147 0.000001329 -0.000000983 -0.000000365 -0.000007212 0.000013843 248.21299999999985 AuxInfo=1/0/N:9,18,16,17,14,15,8,10,5,13,6,7,11,12,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:30SOO1O1CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s1;s6;s5;s7s8;s3s7;s2s4s5;s11;s13;s13;s14;s15;s16s17;s5;s8;s9;s9;s9;s10;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000005468 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21299999999985 0 1 AuxInfo=1/0/N:9,18,16,17,14,15,8,10,5,13,6,7,11,12,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:30SOO1O1CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s1;s6;s5;s7s8;s3s7;s2s4s5;s11;s13;s13;s14;s15;s16s17;s5;s8;s9;s9;s9;s10;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26075.inp" -scrdir="/scratch/" chk=000005468-Freq.chk nprocshared=8 mem=31GB #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 000005468 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 32 16 16 16 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 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 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 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 (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| 0.000143 0.000042 0.090810 0.031415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.386823e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1301.8868548811 212 492 212 68 68 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 30 30 30 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 0 248.21299999999985 AuxInfo=1/0/N:9,18,16,17,14,15,8,10,5,13,6,7,11,12,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:30SOO1O1CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s1;s6;s5;s7s8;s3s7;s2s4s5;s11;s13;s13;s14;s15;s16s17;s5;s8;s9;s9;s9;s10;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.558065 0.000000 3.017369 7.469743 0.000000 4.850742 2.322057 7.605453 0.000000 2.870404 2.419279 5.846178 2.482942 0.000000 1.798722 3.398217 4.563373 3.120173 1.518376 0.000000 1.814677 5.652484 2.386224 5.387849 4.044150 2.559871 0.000000 2.651047 4.176626 4.718647 3.196969 2.625429 1.393809 2.377257 0.000000 3.795653 3.562624 6.547911 3.027982 1.556914 2.538493 4.851512 3.334274 0.000000 2.651485 5.369783 3.710387 4.582143 3.837759 2.362970 1.399072 1.432665 4.545040 0.000000 2.818935 6.993152 1.276135 6.854614 5.426632 3.987964 1.473818 3.818887 6.184982 2.621277 0.000000 4.032155 1.398143 6.950856 1.250074 1.530101 2.487518 4.926434 3.089306 2.521949 4.431469 6.362489 0.000000 4.213783 8.033582 2.413327 7.673562 6.605728 5.102706 2.574636 4.582653 7.360688 3.180114 1.505033 7.361947 0.000000 4.801992 7.943169 3.654576 7.452847 6.826132 5.330053 3.095037 4.569757 7.702638 3.212685 2.571503 7.300336 1.420905 0.000000 5.311074 9.375514 2.874891 8.994152 7.816236 6.332005 3.790343 5.842588 8.440747 4.439783 2.503638 8.676518 1.420884 2.452028 0.000000 6.212509 9.203980 4.818323 8.597077 8.166300 6.676933 4.485573 5.803652 9.008015 4.468985 3.855773 8.553669 2.455886 1.412290 2.825893 0.000000 6.610980 10.461076 4.258986 9.955706 9.004465 7.495378 4.986835 6.843648 9.638976 5.411845 3.809906 9.748739 2.455978 2.829518 1.409005 2.449454 0.000000 6.996208 10.387306 5.065005 9.780468 9.161222 7.646212 5.270238 6.828912 9.894882 5.425650 4.340928 9.696644 2.837756 2.450011 2.447351 1.414061 1.416283 0.000000 2.854287 2.388020 5.843985 3.314014 1.103058 2.155036 4.385233 3.473068 2.188750 4.493880 5.631957 2.137675 6.930599 7.252071 8.109169 8.633942 9.361077 9.596051 0.000000 3.703275 4.195426 5.767281 2.645279 2.939861 2.183410 3.407987 1.092540 3.427377 2.237204 4.803450 2.971059 5.393362 5.193378 6.637918 6.292469 7.520481 7.371762 3.949796 0.000000 3.554322 4.432698 6.048613 4.059948 2.191216 2.761669 4.659189 3.617597 1.102924 4.576032 5.843392 3.480070 7.092934 7.629102 8.044376 8.949004 9.297820 9.705082 2.551904 3.932510 0.000000 4.306862 4.023873 6.886497 2.782049 2.197154 2.817471 4.988326 3.137125 1.102562 4.393373 6.358396 2.752578 7.373345 7.605472 8.448834 8.828199 9.555169 9.727139 3.101656 2.927846 1.793653 0.000000 4.686921 3.566598 7.507644 3.309490 2.203886 3.496686 5.889580 4.352972 1.104618 5.611704 7.213076 2.792648 8.424759 8.756791 9.510557 10.070058 10.724370 10.979400 2.508891 4.349482 1.793609 1.792787 0.000000 3.706042 6.230006 4.189293 5.191335 4.808042 3.389890 2.188305 2.227972 5.408330 1.091801 2.970380 5.248343 2.997235 2.744743 4.167807 3.788138 4.909744 4.754288 5.537487 2.646891 5.458853 5.088235 6.478434 0.000000 4.408640 7.040809 3.971678 6.578411 6.145370 4.705459 2.837096 3.919975 7.140413 2.730682 2.805850 6.454037 2.185086 1.094839 3.445915 2.174089 3.923595 3.439316 6.593581 4.485353 7.205821 7.044113 8.155980 2.371698 0.000000 5.313311 9.644359 2.570859 9.361283 7.933297 6.513531 4.035170 6.201455 8.454746 4.878441 2.665688 8.948799 2.167334 3.435219 1.094966 3.920425 2.186776 3.447662 8.142465 7.068476 7.928000 8.542728 9.499092 4.774014 4.338917 0.000000 6.850038 9.369855 5.768266 8.695801 8.557229 7.118941 5.164540 6.156060 9.455918 4.943940 4.742452 8.758750 3.446964 2.175291 3.921248 1.095548 3.442778 2.179486 9.070747 6.503157 9.511905 9.216993 10.492458 4.191662 2.499542 5.015594 0.000000 7.483151 11.474961 4.928332 10.967637 9.936465 8.440039 5.923528 7.822185 10.498342 6.397937 4.676968 10.747146 3.447428 3.924942 2.173840 3.442381 1.095424 2.181318 10.271071 8.503945 10.084149 10.419287 11.582624 5.901268 5.018944 2.522691 4.348456 0.000000 8.080840 11.355329 6.133816 10.684513 10.187799 8.677073 6.344231 7.799765 10.913148 6.419140 5.436510 10.663354 3.933521 3.442395 3.440042 2.179922 2.182295 1.095765 10.648974 8.270240 10.744090 10.698621 11.999604 5.671619 4.342986 4.355942 2.511000 2.513590 0.000000 5.422503 0.996721 8.265591 2.404030 3.290124 4.177532 6.355559 4.738535 4.322073 5.938532 7.704122 1.969399 8.636789 8.402327 10.013529 9.591341 11.026050 10.839158 3.376994 4.579719 5.275433 4.619354 4.256259 6.697554 7.435445 10.360379 9.649045 12.066845 11.762421 0.000000 C14H12O3S 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 0 248.21299999999985 AuxInfo=1/0/N:9,18,16,17,14,15,8,10,5,13,6,7,11,12,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:30SOO1O1CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s1;s6;s5;s7s8;s3s7;s2s4s5;s11;s13;s13;s14;s15;s16s17;s5;s8;s9;s9;s9;s10;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9745415 0.1601818 0.1475260 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= 9316 NPrTT= 47384 LenC2= 7917 LenP2D= 25395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.05D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1162.93658073788 -1162.66700096517 0.269579772713 -1163.04057440529 -0.373573440124 -1163.19222698737 -0.151652582078 -1163.34495635700 -0.152729369626 -1163.36020439987 -0.015248042874 -1163.36359462711 -0.003390227241 -1163.36489701279 -0.001302385680 -1163.36503692293 -0.000139910137 -1163.36504502000 -0.000008097076 -1163.36504763443 -0.000002614428 -1163.36504029860 0.000007335830 -1163.36504046785 -0.000000169246 -1163.36504042104 0.000000046813 -1163.36504056203 -0.000000140999 -1163.36504057282 -0.000000010786 -1163.36504057331 -0.000000000492 -1163.36504057343 -0.000000000118 -1163.36504057343 0.000000000000 -1163.36504057345 -0.000000000017 -1163.36504057 20 1.158598096117e+03 -5.334766880528e+03 1.710916888956e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882781. IVT= 156758 IEndB= 156758 NGot= 4160749568 MDV= 3905698480 LenX= 3905698480 LenY= 3905653095 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735102. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 6.20D+02 1.73D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 1.60D+02 2.71D+00. 90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 9.81D-01 7.92D-02. 90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 5.46D-04 1.57D-03. 75 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 9.14D-08 2.45D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 1.20D-11 3.38D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 2.34D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.810 3.981 168.885 6.029 6.850 104.317 467.011 -13.546 413.722 14.876 58.200 194.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1296.800S 2017-04-14T03:57:35.000+02:00 -88.12995 -18.82754 -18.78290 -18.75158 -10.05432 -9.99541 -9.96022 -9.95380 -9.94877 -9.93170 -9.92765 -9.92276 -9.92174 -9.92131 -9.91941 -9.91782 -9.91649 -9.90849 -7.73117 -5.75296 -5.74821 -5.74297 -1.03325 -0.95323 -0.94571 -0.82444 -0.78920 -0.75435 -0.70581 -0.68773 -0.68734 -0.67074 -0.62781 -0.59747 -0.56387 -0.55548 -0.54489 -0.50486 -0.49578 -0.47877 -0.45869 -0.44636 -0.42572 -0.42220 -0.41393 -0.40767 -0.39454 -0.39257 -0.38595 -0.37262 -0.36848 -0.36453 -0.35752 -0.34884 -0.33722 -0.33607 -0.33017 -0.32203 -0.31821 -0.31379 -0.30825 -0.29143 -0.24988 -0.24183 -0.23954 -0.23803 -0.22253 -0.20545 -0.11025 -0.07109 -0.05579 -0.04892 -0.01667 -0.01019 0.02339 0.03009 0.04537 0.08962 0.09367 0.09539 0.10661 0.11625 0.12282 0.12388 0.13229 0.13996 0.14620 0.15074 0.15441 0.16161 0.16551 0.16924 0.18374 0.19588 0.19887 0.21048 0.21542 0.22328 0.23976 0.24105 0.25008 0.25721 0.26778 0.27454 0.27946 0.28536 0.29561 0.30622 0.32416 0.32938 0.33061 0.33882 0.34506 0.34580 0.35293 0.35986 0.37434 0.37652 0.38147 0.38566 0.39211 0.39632 0.39682 0.40362 0.41230 0.41989 0.42732 0.43529 0.43644 0.44449 0.45340 0.46509 0.47287 0.48299 0.49044 0.50378 0.50732 0.52480 0.54059 0.55298 0.57755 0.58277 0.58856 0.60456 0.61944 0.62323 0.63639 0.64139 0.65703 0.65929 0.68035 0.69701 0.72059 0.74399 0.76908 0.78227 0.78768 0.81481 0.81913 0.83986 0.86308 0.89537 0.90494 0.91736 0.92550 0.93120 0.94689 0.95862 0.97883 0.99719 1.01517 1.02653 1.03597 1.05980 1.08507 1.09821 1.10232 1.10702 1.11600 1.15154 1.16701 1.21969 1.25390 1.30505 1.32520 1.40408 1.48133 1.59102 1.67355 1.68537 5.08832 5.11073 5.24007 7.51396 22.27298 22.38415 22.45470 22.48215 22.54142 22.54444 22.56614 22.59779 22.63423 22.64429 22.66226 22.67227 22.74047 22.76466 41.43197 41.52237 41.54853 191.79241 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 S O O O 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 0.297361 -0.403410 -0.228226 -0.236265 -0.231477 -0.111286 -0.250016 -0.270401 -0.672539 -0.277693 0.157791 0.191072 0.311523 -0.378107 -0.355768 -0.237687 -0.231708 -0.229112 0.259429 0.288023 0.237410 0.243825 0.228355 0.283455 0.266055 0.270298 0.232103 0.233343 0.233304 0.380347 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 S O O O C C C C C C C C C C C C C C 0.297361 -0.023063 -0.228226 -0.236265 0.027953 -0.111286 -0.250016 0.017623 0.037051 0.005762 0.157791 0.191072 0.311523 -0.112052 -0.085469 -0.005585 0.001635 0.004192 0.00000 -3.62716063e-01 1.12826645e+00 2.70127314e-01 2.80810283e+02 3.98102576e+00 1.68885375e+02 6.02911091e+00 6.84967670e+00 1.04316539e+02 -9.1862 -4.1703 0.0006 0.0011 0.0017 3.2824 20.8646 29.3285 39.3616 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1743 29.2735 39.3398 46.0993 80.3819 92.4192 129.1193 145.3532 165.1255 212.0393 227.8789 229.6296 261.3157 301.5265 322.5604 359.8269 405.5301 406.7902 444.3081 499.1556 527.1845 568.8499 597.7366 613.2812 617.4068 629.9966 665.2846 686.2546 697.1794 701.5625 711.9333 767.8941 794.3129 802.3651 836.4881 845.5221 862.0612 926.0563 942.9559 981.1639 985.9010 989.1977 1003.3793 1018.2581 1027.4675 1035.7468 1069.6723 1082.9068 1086.8472 1119.3055 1142.0681 1174.4854 1188.9221 1223.6785 1239.5073 1281.7487 1300.0805 1317.5180 1330.6803 1367.0317 1382.1238 1386.8144 1432.3000 1469.4454 1473.5134 1475.4102 1486.6893 1515.9006 1545.0661 1586.0925 1607.1622 1660.9391 2996.1137 3053.0998 3097.4003 3114.0088 3128.5696 3138.6397 3150.3500 3159.7114 3169.8384 3175.4671 3193.8739 3501.1943 4.8768 6.4842 6.0722 5.5346 6.6379 5.4909 7.0966 5.7244 5.0846 4.6739 4.3179 1.0684 4.8907 8.0140 5.7727 7.2488 2.9367 4.7213 4.8166 5.0524 5.4879 3.7884 3.5441 6.1604 2.9525 2.5743 5.2132 2.9255 3.3756 5.4426 1.8104 4.3865 2.4627 2.9326 1.5722 3.4135 1.2534 1.4208 1.4115 2.5976 1.4692 4.7906 1.3337 2.0861 2.0053 2.4570 1.6214 1.5977 1.8505 3.3138 2.3053 1.0558 1.1256 1.4724 1.5147 2.9505 2.2359 1.3623 2.2839 1.7835 8.6483 1.2024 2.2785 1.1224 1.0631 2.2372 5.2078 9.3278 5.8706 6.2013 6.0304 8.2825 1.0346 1.0854 1.1005 1.1013 1.0851 1.0882 1.0926 1.0962 1.1011 1.0912 1.0996 1.0639 0.0012 0.0033 0.0055 0.0069 0.0253 0.0276 0.0697 0.0713 0.0817 0.1238 0.1321 0.0332 0.1968 0.4293 0.3539 0.5530 0.2845 0.4603 0.5602 0.7417 0.8986 0.7223 0.7461 1.3651 0.6631 0.6020 1.3595 0.8117 0.9667 1.5783 0.5406 1.5240 0.9155 1.1124 0.6482 1.4378 0.5488 0.7179 0.7394 1.4734 0.8414 2.7619 0.7911 1.2744 1.2473 1.5530 1.0931 1.1039 1.2879 2.4461 1.7716 0.8581 0.9374 1.2990 1.3711 2.8559 2.2266 1.3933 2.3827 1.9638 9.7336 1.3625 2.7540 1.4279 1.3600 2.8693 6.7818 12.6291 8.2571 9.1916 9.1773 13.4622 5.4721 5.9611 6.2206 6.2924 6.2575 6.3161 6.3889 6.4480 6.5185 6.4829 6.6089 7.6836 1.2803 2.3707 1.5485 1.9599 0.5805 1.3068 0.8353 1.9672 0.4787 0.5035 1.6735 0.5799 3.1587 3.8939 1.5272 1.5346 0.4664 15.9826 3.3411 9.7538 8.9255 20.0302 27.1241 1.9287 72.7184 26.9427 38.1218 30.3178 5.9101 16.9601 119.4125 14.4679 14.6450 8.5485 46.8204 39.1969 8.5679 0.4415 3.0689 3.6439 5.5694 0.3434 0.6935 23.6281 24.9482 312.6802 7.4134 11.9548 45.9818 14.2072 27.7361 0.1255 13.9869 17.3450 8.0499 176.8106 100.8742 8.2831 42.5441 29.6391 1.9307 23.6148 6.7518 9.5044 11.8652 6.2834 230.4914 119.5003 44.9446 6.1513 16.8526 185.2698 27.6074 2.0286 31.9572 11.9775 0.2362 6.3711 20.0496 18.3650 21.3109 3.4310 0.6002 27.2340 16 8 8 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