Gaussian 09 GINC-KIMIK2020 CBGUSER 000238853 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.27519999999976 0 1 AuxInfo=1/0/N:17,12,11,21,22,23,24,10,18,15,20,25,14,13,16,19,8,5,6,7,4,9,2,3,1/E:(4,5)(6,7)(23,24)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,23.1,24.1/rA:43SO1O1NN2N2N2NNCCCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s4;s10;s11;s4s6;s5s13;s4s5;s1s7s14;s12;s1;s6s7s8;s18;s20;s20;s21;s22;s9s23s24;s10;s10;s11;s11;s12;s12;s15;s17;s17;s17;s18;s18;s21;s22;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4709.inp" -scrdir="/scratch/" chk=000238853.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238853 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 32 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 14 15 17 17 17 18 18 18 20 20 21 21 22 22 23 23 24 24 16 18 9 9 10 13 15 14 15 13 19 16 19 19 42 43 25 11 26 27 12 28 29 17 30 31 14 16 32 33 34 35 20 36 37 21 22 23 38 24 39 25 40 25 41 1.7458 1.8221 1.2209 1.2209 1.4749 1.3935 1.4377 1.4041 1.3352 1.3689 1.3787 1.3442 1.4083 1.3859 1.0097 1.0088 1.4769 1.5364 1.1135 1.1181 1.534 1.1073 1.1098 1.5263 1.108 1.1086 1.4528 1.4083 1.0812 1.0964 1.0967 1.0963 1.49 1.11 1.111 1.4069 1.4069 1.393 1.0914 1.3931 1.0912 1.4042 1.0959 1.4041 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 16 10 10 13 14 13 16 19 19 42 2 2 3 4 4 4 11 11 26 10 10 10 12 12 28 11 11 11 17 17 30 4 4 6 5 5 13 4 4 5 1 1 7 12 12 12 33 33 34 1 1 1 20 20 36 6 6 7 18 18 21 20 20 23 20 20 24 21 21 25 22 22 25 9 9 23 1 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 13 15 15 15 19 19 42 43 43 3 25 25 11 26 27 26 27 27 12 28 29 28 29 29 17 30 31 30 31 31 6 14 14 13 16 16 5 32 32 7 14 14 33 34 35 34 35 35 20 36 37 36 37 37 7 8 8 21 22 22 23 38 38 24 39 39 25 40 40 25 41 41 23 24 24 103.5252 126.6596 126.9494 106.1897 105.9227 113.1899 118.0268 118.7128 118.8349 117.1762 124.6576 117.6756 117.6667 111.0223 108.7086 108.5152 111.0218 110.3045 107.1496 110.82 110.4947 109.7946 110.1427 109.9962 105.4601 111.3881 110.1419 109.9465 109.6386 109.5862 105.9951 129.7124 105.6698 124.6037 109.8003 133.7791 116.4185 112.4019 121.3074 126.2863 119.6067 119.0956 121.2967 111.1576 111.7028 111.8121 107.2752 107.3308 107.3132 104.5621 110.3876 110.433 113.2651 113.1866 105.11 126.4309 117.4607 116.0656 120.0815 120.0847 119.8338 120.3009 120.0134 119.684 120.2994 120.033 119.6662 119.2383 120.9999 119.7618 119.2393 121.0 119.7607 119.4592 119.4539 121.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 18 18 16 16 16 13 13 13 15 15 15 10 10 15 15 10 10 13 13 15 15 14 14 19 19 13 13 19 19 16 16 42 42 43 43 2 2 3 3 4 4 4 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 4 4 6 6 5 5 13 13 1 1 36 36 37 37 18 18 22 22 18 18 21 21 20 20 38 38 20 20 39 39 21 21 40 40 22 22 41 41 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 16 16 18 18 18 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 15 15 13 13 19 19 16 16 19 19 19 19 19 19 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 14 14 14 14 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 14 20 36 37 11 26 27 11 26 27 6 14 6 14 5 32 5 32 13 16 4 32 4 14 7 8 1 14 6 8 6 7 6 7 23 24 23 24 12 28 29 12 28 29 12 28 29 17 30 31 17 30 31 17 30 31 33 34 35 33 34 35 33 34 35 5 16 5 16 1 7 1 7 21 22 21 22 21 22 23 38 23 38 24 39 24 39 25 40 25 40 25 41 25 41 9 24 9 24 9 23 9 23 -0.8558 179.5055 -177.0717 60.7934 -55.0062 96.5435 -141.0525 -24.8388 -77.5768 44.8272 161.0409 5.0442 -176.2992 -179.846 -1.1894 176.3576 -4.3592 1.2665 -179.4504 -0.0457 179.3874 -0.7424 -179.9826 179.561 1.1325 -2.2224 175.2945 179.7238 -0.6457 2.0649 -175.4823 13.866 -168.358 167.5089 -14.715 0.116 -179.9632 179.9761 -0.103 178.3487 55.9745 -59.937 57.2966 -65.0776 179.0109 -61.3243 176.3014 60.39 -179.9241 -58.0465 58.3988 -57.3451 64.5325 -179.0222 58.4799 -179.6425 -63.1972 -179.7985 -60.0127 60.2713 58.0327 177.8185 -61.8974 -57.9125 61.8733 -177.8427 0.8097 -178.7333 179.5541 0.0112 -0.0509 -179.6833 179.3535 -0.2789 89.7579 -90.3154 -150.0117 29.915 -30.4846 149.442 179.6777 -0.7851 -0.2491 179.2881 -179.6768 0.7629 0.25 -179.3103 -0.0497 179.9153 -179.5885 0.3765 0.048 -179.9172 179.6099 -0.3552 -179.7263 0.3541 0.3083 -179.6113 179.7272 -0.3533 -0.3072 179.6123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 258 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 43 43 43 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= 18145 NPrTT= 92384 LenC2= 13194 LenP2D= 40273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.57D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00193 0.00275 0.00300 0.00418 0.00664 0.00719 0.00879 0.00944 0.01526 0.01641 0.01672 0.01702 0.01752 0.01825 0.01862 0.01957 0.02021 0.02058 0.02070 0.02108 0.02126 0.02148 0.02213 0.02384 0.02977 0.03558 0.03578 0.04146 0.04458 0.04835 0.04841 0.05146 0.05360 0.05509 0.05559 0.06352 0.07150 0.08035 0.08176 0.08310 0.09560 0.10112 0.10977 0.12054 0.12190 0.12668 0.13923 0.14977 0.15492 0.15799 0.15959 0.15989 0.16007 0.16013 0.16031 0.16104 0.16122 0.18794 0.19773 0.21261 0.21769 0.22088 0.22386 0.23028 0.23434 0.23944 0.24448 0.24819 0.24896 0.24978 0.25035 0.25098 0.25193 0.25495 0.25949 0.26394 0.27827 0.28953 0.29245 0.29821 0.30185 0.31721 0.32208 0.32249 0.32630 0.32672 0.32749 0.32823 0.32900 0.33477 0.34062 0.34095 0.34119 0.34150 0.34171 0.34237 0.34606 0.34677 0.34811 0.35710 0.35939 0.38604 0.41161 0.41552 0.42237 0.42695 0.43446 0.44229 0.44866 0.45169 0.46062 0.46391 0.46827 0.47390 0.47838 0.49171 0.49501 0.53674 0.54796 0.56079 0.81489 0.95001 RFO step: Lambda=-7.59237644D-09. 1 2 0.00047212 0.00000007 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.44226 3.61436 2.44263 2.44246 2.78653 2.63326 2.66462 2.66062 2.53714 2.56556 2.59162 2.56046 2.61859 2.60248 1.91987 1.91914 2.79968 2.92017 2.08966 2.08863 2.92080 2.09387 2.09147 2.91706 2.09646 2.09564 2.70882 2.67691 2.05671 2.08818 2.08986 2.09019 2.85077 2.07975 2.08543 2.68868 2.68358 2.65613 2.06944 2.66166 2.07086 2.67188 2.06569 2.66741 2.06571 1.75064 2.19538 2.23365 1.85267 1.81550 1.95819 2.07853 2.07867 2.08570 2.11833 2.16202 2.06003 2.06114 1.96736 1.88404 1.87817 1.93004 1.91721 1.88438 1.95383 1.91004 1.89901 1.91586 1.91460 1.86846 1.96090 1.91245 1.90788 1.91121 1.91075 1.85778 2.23070 1.84074 2.21169 1.93283 2.33398 2.01637 1.98301 2.12156 2.17859 2.10828 2.08175 2.09314 1.94339 1.93661 1.93857 1.88205 1.88182 1.87876 1.96714 1.82544 1.81600 1.96444 1.95169 1.92992 2.20836 2.04896 2.02585 2.09727 2.10854 2.07734 2.10883 2.07297 2.10138 2.11161 2.08642 2.08516 2.07181 2.12896 2.08242 2.06873 2.12947 2.08498 2.07740 2.07772 2.12806 0.02570 -3.11074 -1.76839 2.37525 0.34942 1.41735 -2.72902 -0.69927 -1.65756 0.47925 2.50900 0.05959 -3.09305 -3.13671 -0.00617 3.09257 -0.05553 0.00728 -3.14082 0.00071 3.14106 -0.00490 -3.13974 3.13061 0.00230 0.00846 -3.13912 -3.12713 0.00928 -0.01461 3.13290 0.01083 -3.13612 3.11917 -0.02778 0.00148 -3.13852 3.14149 0.00150 -3.13272 1.02235 -1.01378 1.03969 -1.08842 -3.12455 -1.03846 3.11661 1.08048 3.13189 -1.02265 1.00704 -1.02651 1.10213 3.13182 1.02195 -3.13259 -1.10289 -3.14107 -1.04456 1.04459 1.01277 3.10928 -1.08476 -1.01786 1.07865 -3.11539 0.00357 -3.13703 3.13427 -0.00633 -0.00375 -3.14024 3.13655 0.00007 1.32181 -1.82857 -2.90186 0.23095 -0.71693 2.41587 3.13186 -0.01413 -0.00110 3.13609 -3.13303 0.01039 -0.00012 -3.13989 0.00105 -3.14008 -3.13607 0.00599 0.00134 -3.14150 3.14111 -0.00173 -3.13973 0.00022 0.00141 3.14136 3.13855 -0.00140 -0.00183 3.14141 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 -0.00005 0.00002 0.00008 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00006 0.00004 0.00008 0.00006 -0.00002 -0.00004 -0.00002 -0.00005 -0.00007 -0.00005 -0.00006 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00007 -0.00005 -0.00006 -0.00005 0.00006 0.00005 0.00006 0.00006 0.00004 0.00006 0.00007 0.00006 0.00007 0.00000 0.00003 0.00001 0.00004 0.00000 -0.00005 -0.00004 -0.00009 -0.00052 -0.00051 -0.00052 -0.00052 -0.00050 -0.00049 -0.00004 -0.00005 -0.00004 -0.00005 0.00000 0.00002 0.00000 0.00002 0.00004 0.00002 0.00005 0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00000 -0.00008 0.00012 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00010 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00007 -0.00005 0.00002 0.00010 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00004 -0.00001 0.00005 0.00000 -0.00010 -0.00036 -0.00033 -0.00028 0.00035 0.00037 0.00038 0.00066 0.00068 0.00068 0.00025 0.00024 0.00000 -0.00002 -0.00026 -0.00025 -0.00001 0.00001 -0.00003 -0.00006 0.00002 0.00001 0.00004 0.00005 -0.00007 -0.00009 0.00002 0.00011 0.00000 0.00001 0.00008 0.00006 -0.00021 -0.00022 0.00001 -0.00001 0.00005 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 0.00007 0.00007 0.00008 0.00006 0.00006 0.00007 0.00007 0.00007 0.00008 0.00004 0.00004 0.00004 0.00005 0.00004 0.00005 0.00004 0.00003 0.00003 0.00003 0.00006 0.00002 0.00004 0.00000 -0.00009 -0.00003 -0.00013 -0.00019 -0.00019 -0.00026 -0.00027 -0.00018 -0.00019 -0.00002 -0.00006 -0.00001 -0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00006 0.00006 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 3.44218 3.61448 2.44261 2.44245 2.78652 2.63325 2.66464 2.66062 2.53714 2.56557 2.59159 2.56047 2.61861 2.60250 1.91987 1.91914 2.79978 2.92017 2.08966 2.08862 2.92082 2.09387 2.09147 2.91706 2.09646 2.09564 2.70879 2.67693 2.05671 2.08818 2.08986 2.09019 2.85076 2.07974 2.08543 2.68871 2.68355 2.65612 2.06944 2.66169 2.07086 2.67188 2.06569 2.66737 2.06570 1.75063 2.19540 2.23362 1.85266 1.81550 1.95819 2.07853 2.07867 2.08569 2.11833 2.16205 2.06000 2.06114 1.96736 1.88407 1.87813 1.93004 1.91722 1.88439 1.95384 1.91003 1.89902 1.91587 1.91458 1.86846 1.96089 1.91245 1.90788 1.91122 1.91075 1.85779 2.23070 1.84075 2.21168 1.93283 2.33394 2.01641 1.98301 2.12153 2.17863 2.10831 2.08176 2.09310 1.94338 1.93661 1.93856 1.88205 1.88182 1.87876 1.96713 1.82537 1.81595 1.96445 1.95179 1.92991 2.20839 2.04896 2.02583 2.09729 2.10852 2.07734 2.10883 2.07294 2.10141 2.11161 2.08644 2.08513 2.07179 2.12898 2.08242 2.06870 2.12945 2.08503 2.07736 2.07772 2.12810 0.02570 -3.11083 -1.76875 2.37492 0.34914 1.41770 -2.72865 -0.69890 -1.65690 0.47993 2.50969 0.05984 -3.09281 -3.13671 -0.00618 3.09230 -0.05578 0.00727 -3.14081 0.00067 3.14100 -0.00487 -3.13973 3.13065 0.00236 0.00838 -3.13921 -3.12711 0.00939 -0.01462 3.13291 0.01090 -3.13606 3.11896 -0.02801 0.00148 -3.13853 3.14154 0.00152 -3.13271 1.02235 -1.01378 1.03968 -1.08845 -3.12458 -1.03849 3.11657 1.08043 3.13196 -1.02258 1.00712 -1.02645 1.10219 3.13190 1.02202 -3.13252 -1.10281 -3.14102 -1.04452 1.04463 1.01282 3.10932 -1.08472 -1.01782 1.07868 -3.11536 0.00360 -3.13697 3.13429 -0.00629 -0.00376 -3.14033 3.13652 -0.00006 1.32163 -1.82876 -2.90213 0.23068 -0.71712 2.41568 3.13184 -0.01419 -0.00111 3.13604 -3.13304 0.01041 -0.00014 -3.13988 0.00107 -3.14007 -3.13600 0.00604 0.00137 -3.14149 3.14111 -0.00175 -3.13976 0.00021 0.00139 3.14136 3.13855 -0.00142 -0.00181 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001754 0.000472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.218818e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 14 15 17 17 17 18 18 18 20 20 21 21 22 22 23 23 24 24 16 18 9 9 10 13 15 14 15 13 19 16 19 19 42 43 25 11 26 27 12 28 29 17 30 31 14 16 32 33 34 35 20 36 37 21 22 23 38 24 39 25 40 25 41 1.8216 1.9126 1.2926 1.2925 1.4746 1.3935 1.4101 1.4079 1.3426 1.3576 1.3714 1.3549 1.3857 1.3772 1.016 1.0156 1.4815 1.5453 1.1058 1.1053 1.5456 1.108 1.1068 1.5436 1.1094 1.109 1.4334 1.4166 1.0884 1.105 1.1059 1.1061 1.5086 1.1006 1.1036 1.4228 1.4201 1.4056 1.0951 1.4085 1.0959 1.4139 1.0931 1.4115 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 16 10 10 13 14 13 16 19 19 42 2 2 3 4 4 4 11 11 26 10 10 10 12 12 28 11 11 11 17 17 30 4 4 6 5 5 13 4 4 5 1 1 7 12 12 12 33 33 34 1 1 1 20 20 36 6 6 7 18 18 21 20 20 23 20 20 24 21 21 25 22 22 25 9 9 23 1 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 13 15 15 15 19 19 42 43 43 3 25 25 11 26 27 26 27 27 12 28 29 28 29 29 17 30 31 30 31 31 6 14 14 13 16 16 5 32 32 7 14 14 33 34 35 34 35 35 20 36 37 36 37 37 7 8 8 21 22 22 23 38 38 24 39 39 25 40 40 25 41 41 23 24 24 100.3042 125.7861 127.9787 106.1504 104.0202 112.1962 119.0913 119.099 119.5016 121.3712 123.8746 118.0308 118.0945 112.7216 107.9478 107.6113 110.5829 109.8481 107.9668 111.9462 109.4375 108.8052 109.7705 109.6983 107.0547 112.3516 109.5753 109.3133 109.5044 109.4782 106.4429 127.8098 105.4664 126.7205 110.7432 133.7271 115.5297 113.6183 121.5565 124.8241 120.7958 119.2756 119.928 111.3478 110.9596 111.0718 107.8337 107.8201 107.6448 112.7091 104.59 104.0492 112.5539 111.8236 110.5761 126.5299 117.3968 116.0726 120.165 120.8104 119.0228 120.8269 118.7724 120.4002 120.9861 119.543 119.4708 118.7061 121.9803 119.3137 118.5294 122.0098 119.4608 119.0265 119.0449 121.9286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 18 18 16 16 16 13 13 13 15 15 15 10 10 15 15 10 10 13 13 15 15 14 14 19 19 13 13 19 19 16 16 42 42 43 43 2 2 3 3 4 4 4 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 4 4 6 6 5 5 13 13 1 1 36 36 37 37 18 18 22 22 18 18 21 21 20 20 38 38 20 20 39 39 21 21 40 40 22 22 41 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 16 16 18 18 18 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 15 15 13 13 19 19 16 16 19 19 19 19 19 19 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 14 14 14 14 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 14 20 36 37 11 26 27 11 26 27 6 14 6 14 5 32 5 32 13 16 4 32 4 14 7 8 1 14 6 8 6 7 6 7 23 24 23 24 12 28 29 12 28 29 12 28 29 17 30 31 17 30 31 17 30 31 33 34 35 33 34 35 33 34 35 5 16 5 16 1 7 1 7 21 22 21 22 21 22 23 38 23 38 24 39 24 39 25 40 25 40 25 41 25 41 9 24 9 24 9 23 9 1.4725 -178.2322 -101.3216 136.092 20.0202 81.208 -156.3615 -40.0654 -94.9713 27.4592 143.7553 3.4143 -177.2189 -179.7203 -0.3535 177.191 -3.1817 0.417 -179.9557 0.0405 179.9696 -0.2805 -179.8937 179.3708 0.1321 0.4846 -179.8585 -179.1713 0.5315 -0.8373 179.5018 0.6203 -179.6867 178.7152 -1.5918 0.0846 -179.824 179.9944 0.0858 -179.4918 58.5761 -58.0855 59.5699 -62.3622 -179.0237 -59.4993 178.5686 61.9071 179.444 -58.5936 57.6993 -58.8149 63.1475 179.4403 58.5537 -179.4839 -63.191 -179.9698 -59.8487 59.8505 58.0275 178.1486 -62.1522 -58.3191 61.802 -178.4988 0.2045 -179.7386 179.5805 -0.3627 -0.2151 -179.9225 179.7113 0.004 75.7343 -104.7691 -166.2644 13.2322 -41.0773 138.4193 179.4424 -0.8097 -0.0631 179.6847 -179.5093 0.5955 -0.007 -179.9023 0.0603 -179.9133 -179.6834 0.343 0.0768 -179.9946 179.9721 -0.0993 -179.8934 0.0124 0.0809 179.9867 179.8255 -0.0803 -0.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.27519999999976 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AuxInfo=1/0/N:17,12,11,21,22,23,24,10,18,15,20,25,14,13,16,19,8,5,6,7,4,9,2,3,1/E:(4,5)(6,7)(23,24)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,23.1,24.1/rA:43SO1O1NN2N2N2NNCCCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s4;s10;s11;s4s6;s5s13;s4s5;s1s7s14;s12;s1;s6s7s8;s18;s20;s20;s21;s22;s9s23s24;s10;s10;s11;s11;s12;s12;s15;s17;s17;s17;s18;s18;s21;s22;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.390707 0.000000 7.530799 2.281161 0.000000 5.042716 10.402644 11.407800 0.000000 3.329935 9.542769 10.147751 2.303860 0.000000 4.683563 9.182869 10.337911 2.470714 3.648592 0.000000 2.771497 7.515182 8.323436 4.084239 3.768603 2.462384 0.000000 5.109911 8.277181 9.478913 4.801002 5.494445 2.348529 2.343978 0.000000 6.783859 1.292584 1.292496 10.348156 9.249642 9.196033 7.282808 8.322714 0.000000 6.489162 11.408240 12.586205 1.474567 3.724707 3.091226 5.219014 5.373790 11.473217 0.000000 7.157634 11.087288 12.471566 2.514460 4.542026 3.652552 5.783745 5.729124 11.312874 1.545286 0.000000 8.669062 12.350968 13.848821 3.880000 6.006656 4.833511 7.135475 6.729906 12.661535 2.561665 1.545620 0.000000 4.106632 9.361134 10.355575 1.393459 2.338090 1.357638 2.712957 3.534055 9.278886 2.553262 3.338785 4.730406 0.000000 2.801499 8.777408 9.509252 2.249847 1.407939 2.495020 2.399513 4.111653 8.530939 3.687774 4.456316 5.937264 1.433443 0.000000 4.615474 10.443348 11.232547 1.410057 1.342598 3.569888 4.498745 5.761089 10.270816 2.592602 3.490005 4.859846 2.241221 2.168125 0.000000 1.821566 7.801317 8.421203 3.564517 2.597332 2.862023 1.354935 3.589217 7.464034 4.923526 5.591612 7.055620 2.410738 1.416561 3.573294 0.000000 9.536670 12.329704 13.987759 5.080356 7.036050 5.805174 7.982079 7.466315 12.781693 3.940817 2.566403 1.543643 5.796424 6.938480 5.977462 7.964464 0.000000 1.912638 6.510011 6.515156 6.429974 5.089111 5.367310 2.946437 4.905708 5.803878 7.783412 8.379510 9.837744 5.245654 4.227901 6.285116 2.867521 10.632958 0.000000 4.058658 8.249144 9.321712 3.615641 4.117845 1.371427 1.385696 1.377175 8.197010 4.436798 4.935048 6.137890 2.265119 2.735476 4.443947 2.362567 6.992352 4.309733 0.000000 2.856875 5.033230 5.035441 7.207320 5.906227 6.071333 3.709445 5.423411 4.295372 8.519178 8.874731 10.336295 6.022714 5.064862 7.080759 3.752996 10.940070 1.508565 4.977820 0.000000 3.511305 4.181474 4.806021 6.953355 5.992788 5.629739 3.524005 4.856908 3.778389 8.138142 8.271533 9.677114 5.747615 5.030314 7.011380 3.821844 10.123305 2.541092 4.551555 1.422787 0.000000 3.813694 4.803682 4.184706 8.477322 6.977629 7.474139 5.110826 6.814990 3.778105 9.826214 10.169770 11.652148 7.352316 6.296558 8.216590 5.036878 12.220321 2.546956 6.395727 1.420090 2.449793 0.000000 4.764063 2.776656 3.654495 8.018327 7.101709 6.723506 4.817737 5.876913 2.495361 9.134109 9.076602 10.439343 6.873884 6.217646 8.074123 5.116271 10.704878 3.837016 5.701829 2.459579 1.405564 2.832244 0.000000 4.995616 3.651990 2.777075 9.382955 7.958896 8.343382 6.087608 7.590808 2.493572 10.679262 10.849498 12.308081 8.275327 7.290561 9.150349 6.087675 12.722585 3.844448 7.273445 2.461706 2.835734 1.408488 2.470323 0.000000 5.365436 2.380252 2.380967 9.159308 7.993693 7.996806 5.943630 7.166995 1.481529 10.348584 10.336002 11.734586 8.046300 7.235321 9.067462 6.097844 12.005590 4.322366 6.957079 2.813845 2.425657 2.423912 1.413900 1.411530 0.000000 7.066629 12.327485 13.424570 2.098110 4.022629 4.087962 6.088567 6.386353 12.348199 1.105800 2.193669 2.816415 3.388352 4.309944 2.732328 5.640632 4.255994 8.498074 5.406210 9.305396 9.021871 10.569215 10.041460 11.464593 11.206153 0.000000 6.784643 11.696293 12.907635 2.093357 4.350875 2.836468 5.161589 4.926903 11.769380 1.105257 2.183869 2.804312 2.729330 4.039794 3.376141 5.104757 4.237237 7.888707 4.186100 8.695357 8.312005 10.052594 9.356651 10.946273 10.613815 1.788406 0.000000 7.109811 10.923356 12.259462 2.761873 4.357649 4.277586 6.112367 6.386769 11.140526 2.180645 1.108028 2.185234 3.697021 4.530895 3.315448 5.724407 2.805549 8.469374 5.467368 8.879928 8.289598 10.098409 9.021802 10.721669 10.213974 2.542175 3.095992 0.000000 6.822837 10.217963 11.699016 2.747688 4.651737 3.101412 5.186723 4.929714 10.504376 2.171505 1.106759 2.183358 3.097134 4.266558 3.851495 5.191286 2.801846 7.853333 4.263846 8.238296 7.515198 9.556077 8.260614 10.168355 9.566831 3.096115 2.517696 1.781001 0.000000 9.131864 13.218666 14.632551 4.171077 6.215996 5.536306 7.811781 7.574423 13.475935 2.794601 2.183740 1.109400 5.243952 6.361701 4.953292 7.593374 2.181090 10.434280 6.885453 11.013937 10.449117 12.306806 11.258218 13.015661 12.515270 2.593719 3.139506 2.539492 3.098776 0.000000 8.904688 12.638621 14.162108 4.156481 6.419446 4.684399 7.106984 6.392450 12.951056 2.783204 2.180030 1.108967 4.835171 6.170834 5.320940 7.195028 2.180428 9.935934 5.971835 10.498840 9.841976 11.860948 10.654145 12.559103 11.988777 3.134144 2.568558 3.097771 2.533893 1.776814 0.000000 5.483424 11.278772 12.037222 2.186113 2.157779 4.563545 5.582870 6.810566 11.108347 2.897156 3.714434 4.907360 3.276902 3.227862 1.088365 4.612002 6.013202 7.238966 5.512594 8.020007 7.978227 9.090227 8.994399 10.003434 9.941676 2.631921 3.805726 3.351714 4.322368 4.771775 5.490938 0.000000 10.591050 13.325313 15.030472 6.013828 8.041364 6.707297 8.962434 8.294065 13.813777 4.756994 3.530541 2.201313 6.763515 7.953888 6.929449 8.988429 1.105017 11.669506 7.908341 11.997432 11.168559 13.291136 11.742119 13.793258 13.056882 4.943474 4.925428 3.820924 3.817466 2.525529 2.526752 6.900537 0.000000 9.333586 11.585873 13.339156 5.241638 7.151926 5.515402 7.603124 6.907058 12.106973 4.262087 2.830684 2.197081 5.704011 6.863142 6.237898 7.733437 1.105905 10.267461 6.575865 10.472918 9.555412 11.757043 10.059701 12.187403 11.387991 4.816064 4.451361 3.167917 2.613629 3.106984 2.543775 6.446160 1.786786 0.000000 9.549059 12.214039 13.835229 5.252448 6.967191 6.257359 8.266749 8.017056 12.664813 4.269863 2.832492 2.198634 6.054717 7.034198 5.924628 8.104944 1.106079 10.750106 7.417678 10.988354 10.178903 12.205293 10.696173 12.655590 11.939289 4.482638 4.806200 2.619036 3.164586 2.548442 3.107563 5.841752 1.786773 1.785494 0.000000 2.435136 7.161278 6.845185 7.158085 5.669359 6.211902 3.837884 5.749803 6.310595 8.539171 9.252295 10.709820 6.031874 4.946812 6.909982 3.664075 11.577548 1.100555 5.180136 2.181875 3.460429 2.678131 4.631747 4.079319 4.853907 9.178399 8.624842 9.341423 8.791458 11.249475 10.792114 7.810798 12.607039 11.257317 11.696185 0.000000 2.429156 6.855178 7.112584 6.116283 5.139559 4.713536 2.275233 3.962543 6.291197 7.374845 8.001091 9.390668 4.828220 4.055839 6.200557 2.652263 10.218581 1.103560 3.533125 2.175175 2.756702 3.377681 4.120334 4.566152 4.836853 8.150844 7.339392 8.229962 7.422798 10.032392 9.377334 7.221420 11.216524 9.815310 10.443594 1.811839 0.000000 3.409915 4.850387 5.782362 6.098890 5.428210 4.613159 2.670678 3.837396 4.667578 7.207497 7.322449 8.692224 4.852242 4.327612 6.320885 3.183084 9.156753 2.729790 3.540026 2.173359 1.095101 3.436695 2.175471 3.930708 3.425816 8.137516 7.326975 7.422672 6.529098 9.494164 8.809435 7.328756 10.185227 8.575410 9.277216 3.788272 2.588420 0.000000 3.958149 5.774287 4.842493 8.890471 7.229597 8.015117 5.614034 7.437598 4.659378 10.289302 10.761295 12.262597 7.806666 6.654978 8.523951 5.415439 12.923366 2.754486 6.958290 2.179955 3.443142 1.095851 3.928091 2.168747 3.418802 10.961220 10.512715 10.685746 10.222344 12.854717 12.466971 9.356542 13.995947 12.521868 12.906516 2.436199 3.679312 4.340381 0.000000 5.511391 2.428546 3.973272 8.135524 7.470862 6.771690 5.168424 5.885340 2.689806 9.124750 8.895150 10.177500 7.027139 6.554949 8.311207 5.577589 10.300202 4.729614 5.828026 3.461476 2.190432 3.924945 1.093115 3.448694 2.169652 10.078505 9.341580 8.846921 8.008647 11.054579 10.392579 9.221907 11.308405 9.579406 10.292701 5.605581 4.862650 2.538733 5.020781 0.000000 5.857839 3.973765 2.431458 10.382563 8.855551 9.414464 7.139844 8.665944 2.690444 11.701102 11.876473 13.345492 9.305072 8.267729 10.077201 7.083174 13.746715 4.738219 8.349010 3.462849 3.928485 2.193396 3.450137 1.093125 2.169124 12.458327 11.992831 11.708985 11.214914 14.035076 13.620777 10.891390 14.822710 13.219818 13.644215 4.791744 5.515163 5.023543 2.527197 4.332859 0.000000 6.039799 8.973404 10.308853 4.958742 6.033833 2.523991 3.270918 1.015954 9.120320 5.250746 5.513341 6.314552 3.859914 4.714323 6.091277 4.421624 7.013002 5.919353 2.071144 6.416027 5.773606 7.805384 6.706219 8.534183 8.033414 6.274492 4.662454 6.295838 4.695331 7.196192 5.847181 7.085294 7.751696 6.420785 7.674122 6.755387 4.972729 4.729860 8.447381 6.600107 9.612458 0.000000 5.114333 7.788885 8.908919 5.668091 6.078949 3.272243 2.512525 1.015566 7.787142 6.342528 6.696968 7.725714 4.337774 4.671421 6.511514 3.863641 8.415128 4.529899 2.074963 4.955137 4.417835 6.287824 5.407722 7.033239 6.636210 7.343159 5.920456 7.303308 5.873172 8.578926 7.397945 7.584709 9.249619 7.810256 8.940397 5.329556 3.526230 3.498627 6.913232 5.469562 8.084914 1.771376 0.000000 0.3415360 0.0768356 0.0704818 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= 256 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 92384 LenC2= 13867 LenP2D= 42107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.04D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 268 268 268 268 268 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1495.42639387212 -1495.52992432200 -0.103530449879 -1482.59318528869 12.936739033314 -1495.58457136990 -12.991386081212 -1495.82042683428 -0.235855464386 -1495.73931998174 0.081106852544 -1495.91234315805 -0.173023176308 -1495.95237016422 -0.040027006168 -1495.95437359328 -0.002003429061 -1495.95546171363 -0.001088120351 -1495.95556903696 -0.000107323333 -1495.95563456446 -0.000065527501 -1495.95566038001 -0.000025815545 -1495.95567807119 -0.000017691186 -1495.95576674772 -0.000088676527 -1495.95576970663 -0.000002958914 -1495.95576870296 0.000001003675 -1495.95577100298 -0.000002300019 -1495.95577143156 -0.000000428584 -1495.95577148450 -0.000000052941 -1495.95577148529 -0.000000000786 -1495.95577148536 -0.000000000069 -1495.95577148539 -0.000000000033 -1495.95577149 23 1.490659628878e+03 -7.744481334073e+03 2.638204245717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.40731924e+00 -1.66233236e+00 -2.22804443e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007558175 0.035792341 -0.003336430 0.029339744 0.023245899 0.088564047 0.048501900 0.009858982 -0.082373272 0.006831854 0.005279422 -0.002350916 0.007591847 0.005069354 0.000729016 0.000992612 0.002591126 0.001220857 -0.019193717 -0.021577006 0.001995718 0.001083754 0.007501116 -0.007116890 -0.062866502 -0.026814899 -0.004997811 0.002046676 -0.003444675 -0.004178513 -0.000234646 -0.002061629 0.000933857 -0.001347597 -0.001011657 -0.001428201 0.017887767 -0.003460697 -0.000998021 -0.027177650 0.001222564 -0.001416631 -0.005505538 -0.023081004 0.000502818 -0.013656999 -0.003787102 -0.001576325 -0.005995565 -0.000100270 0.002764143 -0.000690641 -0.031429434 0.002824410 0.005005117 0.009632885 0.002150132 0.002687254 -0.008627320 0.000686674 -0.003894453 -0.000584401 0.003431009 -0.003099231 -0.001254145 -0.003877925 0.010233201 0.005905322 0.011274292 0.012598544 0.004292054 -0.009458132 -0.010935126 -0.004335410 -0.000983879 0.001717769 -0.001712389 0.003635365 0.004182577 0.007071915 0.002573547 -0.000513156 0.001437849 -0.001951529 -0.000597524 -0.000692507 -0.002474201 0.000525790 0.001002231 -0.000699489 0.000924937 -0.000439629 -0.000071440 -0.001520884 0.004437466 -0.000756372 -0.006144161 -0.000285160 0.000281377 0.002707470 -0.004201087 0.003559449 0.002060211 0.006091815 0.001038044 0.000669601 0.005683377 0.001095383 0.000630117 0.006030644 -0.002273624 -0.001853005 -0.000860016 0.001501921 -0.001522369 -0.001164852 -0.001849722 0.000586800 -0.000147986 -0.001937936 0.000171218 0.000177690 0.002009207 -0.009164186 0.000058022 0.001047712 0.009378016 -0.001308798 0.002288283 0.088564047 0.015256896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1495.98208519331 -1495.98209255691 -0.000007363600 -1495.98209254410 0.000000012811 -1495.98209257916 -0.000000035054 -1495.98209258275 -0.000000003594 -1495.98209258832 -0.000000005567 -1495.98209258894 -0.000000000622 -1495.98209258897 -0.000000000035 -1495.98209258897 0.000000000002 -1495.98209259 9 1.489837285055e+03 -7.812478210765e+03 2.672713949114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.106338 -18.795363 -18.795327 -14.206179 -14.072102 -14.027868 -14.015245 -14.011829 -14.007183 -10.021583 -9.990867 -9.985635 -9.973270 -9.973107 -9.957453 -9.947071 -9.943145 -9.942547 -9.937161 -9.935568 -9.932697 -9.928153 -9.909689 -9.907848 -9.892685 -7.707028 -5.730218 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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0.194922 0.200244 0.267178 0.220085 0.215388 0.213737 0.280213 0.313886 0.276469 0.245081 0.283586 0.285481 0.331608 0.329292 0.00000 -2.93578695e+00 -1.46273528e+00 -6.27896003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4620 -3.7179 -1.5960 8.4883 -151.7786 -145.5947 -167.3795 -11.2966 -29.0244 -2.2619 3.1390 9.3229 -12.4619 -11.2966 -29.0244 -2.2619 -276.4825 -35.7201 30.8471 21.1195 6.6523 -154.2207 -3.3688 -20.5022 41.8394 -5.2586 -16418.5027 -1098.8434 -3097.5117 -263.6546 -1307.5585 305.5571 -119.7226 -674.2654 -56.8805 -2814.6455 -3444.4247 -706.5598 -215.4790 -130.7562 24.0056 0 -1495.9820926 4.47E-9 8.639E-6 2.3337676,6.9313489,-9.2651164,-8.3987186,-21.5789585,-1.6816843 C01 [X(C16H18N6O2S1)] -2.935787 -1.4627353 -0.627896 @ -0.000028482 0.000010367 -0.000001780 -0.000001675 0.000000673 -0.000008696 -0.000004165 0.000000477 -0.000002711 -0.000004104 -0.000015148 0.000004023 0.000005061 0.000001980 0.000004184 0.000008461 -0.000012285 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0.000000439 0.000000620 0.000000831 0.000000562 0.000000110 0.000000963 -0.000000871 -0.000007292 0.000005330 -0.000002292 -0.000002159 0.000000607 -0.000004996 -0.000000427 0.000002923 -0.000003826 0.000001522 0.000000037 -0.000000195 0.000000468 -0.000000603 0.000000306 -0.000002438 -0.000001711 -0.000003466 0.000000164 0.000000344 -0.000000317 -0.000002714 0.000000411 -0.000002111 340.27519999999976 AuxInfo=1/0/N:17,12,11,21,22,23,24,10,18,15,20,25,14,13,16,19,8,5,6,7,4,9,2,3,1/E:(4,5)(6,7)(23,24)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,23.1,24.1/rA:43SO1O1NN2N2N2NNCCCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s4;s10;s11;s4s6;s5s13;s4s5;s1s7s14;s12;s1;s6s7s8;s18;s20;s20;s21;s22;s9s23s24;s10;s10;s11;s11;s12;s12;s15;s17;s17;s17;s18;s18;s21;s22;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000238853 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H18N6O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.27519999999976 0 1 AuxInfo=1/0/N:17,12,11,21,22,23,24,10,18,15,20,25,14,13,16,19,8,5,6,7,4,9,2,3,1/E:(4,5)(6,7)(23,24)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,23.1,24.1/rA:43SO1O1NN2N2N2NNCCCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s4;s10;s11;s4s6;s5s13;s4s5;s1s7s14;s12;s1;s6s7s8;s18;s20;s20;s21;s22;s9s23s24;s10;s10;s11;s11;s12;s12;s15;s17;s17;s17;s18;s18;s21;s22;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24570.inp" -scrdir="/scratch/" chk=000238853-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 000238853 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 32 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000051 0.099446 0.026191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.384643e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2153.9448582527 294 684 294 94 94 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.27519999999976 AuxInfo=1/0/N:17,12,11,21,22,23,24,10,18,15,20,25,14,13,16,19,8,5,6,7,4,9,2,3,1/E:(4,5)(6,7)(23,24)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,23.1,24.1/rA:43SO1O1NN2N2N2NNCCCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s4;s10;s11;s4s6;s5s13;s4s5;s1s7s14;s12;s1;s6s7s8;s18;s20;s20;s21;s22;s9s23s24;s10;s10;s11;s11;s12;s12;s15;s17;s17;s17;s18;s18;s21;s22;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.390708 0.000000 7.530800 2.281162 0.000000 5.042716 10.402645 11.407801 0.000000 3.329935 9.542770 10.147751 2.303861 0.000000 4.683562 9.182869 10.337911 2.470715 3.648592 0.000000 2.771496 7.515183 8.323436 4.084240 3.768603 2.462384 0.000000 5.109911 8.277181 9.478913 4.801002 5.494445 2.348528 2.343978 0.000000 6.783860 1.292584 1.292496 10.348157 9.249643 9.196033 7.282808 8.322714 0.000000 6.489162 11.408240 12.586205 1.474566 3.724707 3.091227 5.219014 5.373790 11.473217 0.000000 7.157634 11.087288 12.471566 2.514460 4.542026 3.652553 5.783746 5.729125 11.312874 1.545286 0.000000 8.669061 12.350968 13.848821 3.879999 6.006656 4.833511 7.135475 6.729906 12.661535 2.561665 1.545619 0.000000 4.106632 9.361135 10.355575 1.393458 2.338091 1.357638 2.712958 3.534056 9.278887 2.553262 3.338785 4.730405 0.000000 2.801498 8.777409 9.509252 2.249848 1.407939 2.495021 2.399513 4.111653 8.530939 3.687774 4.456316 5.937264 1.433444 0.000000 4.615473 10.443348 11.232548 1.410057 1.342598 3.569888 4.498745 5.761089 10.270816 2.592602 3.490005 4.859846 2.241221 2.168124 0.000000 1.821566 7.801318 8.421203 3.564517 2.597333 2.862023 1.354935 3.589217 7.464035 4.923526 5.591613 7.055621 2.410739 1.416562 3.573295 0.000000 9.536669 12.329705 13.987759 5.080356 7.036050 5.805175 7.982079 7.466316 12.781693 3.940817 2.566403 1.543643 5.796424 6.938481 5.977462 7.964465 0.000000 1.912638 6.510012 6.515156 6.429975 5.089112 5.367310 2.946438 4.905708 5.803879 7.783412 8.379511 9.837744 5.245655 4.227902 6.285117 2.867521 10.632959 0.000000 4.058658 8.249145 9.321713 3.615641 4.117844 1.371426 1.385696 1.377175 8.197010 4.436798 4.935048 6.137890 2.265119 2.735477 4.443947 2.362566 6.992352 4.309734 0.000000 2.856875 5.033230 5.035441 7.207320 5.906227 6.071333 3.709444 5.423411 4.295372 8.519177 8.874731 10.336295 6.022714 5.064863 7.080759 3.752996 10.940070 1.508565 4.977820 0.000000 3.511306 4.181474 4.806020 6.953355 5.992788 5.629739 3.524005 4.856908 3.778389 8.138142 8.271534 9.677114 5.747616 5.030314 7.011380 3.821845 10.123305 2.541093 4.551556 1.422787 0.000000 3.813694 4.803682 4.184705 8.477323 6.977629 7.474138 5.110825 6.814989 3.778105 9.826214 10.169771 11.652148 7.352316 6.296559 8.216590 5.036878 12.220321 2.546956 6.395727 1.420090 2.449793 0.000000 4.764063 2.776657 3.654496 8.018327 7.101709 6.723505 4.817737 5.876913 2.495362 9.134109 9.076602 10.439343 6.873885 6.217646 8.074123 5.116270 10.704877 3.837016 5.701829 2.459579 1.405563 2.832244 0.000000 4.995616 3.651991 2.777075 9.382955 7.958895 8.343381 6.087608 7.590808 2.493573 10.679262 10.849498 12.308081 8.275328 7.290561 9.150349 6.087675 12.722585 3.844448 7.273446 2.461706 2.835734 1.408487 2.470323 0.000000 5.365436 2.380252 2.380967 9.159308 7.993693 7.996805 5.943629 7.166994 1.481530 10.348583 10.336002 11.734586 8.046300 7.235321 9.067462 6.097843 12.005589 4.322366 6.957079 2.813845 2.425656 2.423912 1.413899 1.411531 0.000000 7.066629 12.327486 13.424571 2.098110 4.022630 4.087962 6.088568 6.386353 12.348200 1.105800 2.193670 2.816414 3.388352 4.309944 2.732328 5.640633 4.255994 8.498075 5.406210 9.305396 9.021872 10.569216 10.041460 11.464594 11.206153 0.000000 6.784643 11.696294 12.907635 2.093356 4.350874 2.836468 5.161589 4.926904 11.769380 1.105257 2.183870 2.804312 2.729330 4.039794 3.376141 5.104757 4.237237 7.888708 4.186099 8.695357 8.312006 10.052594 9.356651 10.946273 10.613814 1.788406 0.000000 7.109810 10.923357 12.259462 2.761872 4.357648 4.277586 6.112367 6.386769 11.140526 2.180645 1.108027 2.185234 3.697020 4.530894 3.315448 5.724407 2.805550 8.469374 5.467367 8.879928 8.289597 10.098409 9.021801 10.721669 10.213973 2.542174 3.095991 0.000000 6.822837 10.217963 11.699016 2.747688 4.651737 3.101412 5.186723 4.929714 10.504376 2.171505 1.106759 2.183358 3.097133 4.266558 3.851495 5.191286 2.801846 7.853333 4.263845 8.238296 7.515198 9.556077 8.260614 10.168355 9.566830 3.096115 2.517695 1.781001 0.000000 9.131864 13.218666 14.632551 4.171076 6.215996 5.536306 7.811781 7.574423 13.475935 2.794601 2.183739 1.109400 5.243951 6.361701 4.953292 7.593374 2.181090 10.434280 6.885453 11.013937 10.449117 12.306806 11.258218 13.015660 12.515270 2.593719 3.139506 2.539491 3.098776 0.000000 8.904687 12.638622 14.162108 4.156480 6.419446 4.684399 7.106984 6.392450 12.951056 2.783204 2.180029 1.108967 4.835170 6.170834 5.320939 7.195028 2.180428 9.935934 5.971834 10.498840 9.841976 11.860948 10.654144 12.559102 11.988776 3.134144 2.568557 3.097771 2.533893 1.776814 0.000000 5.483424 11.278773 12.037222 2.186113 2.157778 4.563545 5.582870 6.810566 11.108347 2.897156 3.714435 4.907361 3.276902 3.227861 1.088364 4.612002 6.013203 7.238966 5.512593 8.020007 7.978227 9.090227 8.994399 10.003433 9.941675 2.631921 3.805726 3.351714 4.322368 4.771775 5.490938 0.000000 10.591050 13.325313 15.030472 6.013827 8.041364 6.707297 8.962434 8.294065 13.813777 4.756994 3.530541 2.201313 6.763515 7.953888 6.929449 8.988429 1.105017 11.669507 7.908341 11.997432 11.168559 13.291136 11.742119 13.793258 13.056881 4.943475 4.925428 3.820924 3.817467 2.525529 2.526752 6.900538 0.000000 9.333585 11.585873 13.339156 5.241637 7.151926 5.515402 7.603123 6.907058 12.106973 4.262086 2.830683 2.197081 5.704010 6.863142 6.237898 7.733437 1.105905 10.267461 6.575864 10.472918 9.555412 11.757042 10.059700 12.187403 11.387991 4.816064 4.451361 3.167917 2.613629 3.106983 2.543774 6.446160 1.786786 0.000000 9.549059 12.214040 13.835230 5.252448 6.967191 6.257359 8.266749 8.017056 12.664813 4.269863 2.832491 2.198633 6.054717 7.034198 5.924627 8.104944 1.106079 10.750107 7.417677 10.988353 10.178903 12.205293 10.696173 12.655590 11.939289 4.482638 4.806200 2.619037 3.164587 2.548441 3.107562 5.841753 1.786772 1.785494 0.000000 2.435136 7.161279 6.845185 7.158085 5.669359 6.211902 3.837883 5.749803 6.310596 8.539171 9.252295 10.709820 6.031874 4.946812 6.909982 3.664075 11.577548 1.100554 5.180136 2.181875 3.460429 2.678131 4.631746 4.079319 4.853907 9.178399 8.624841 9.341422 8.791458 11.249474 10.792114 7.810797 12.607039 11.257316 11.696185 0.000000 2.429156 6.855179 7.112584 6.116284 5.139559 4.713536 2.275233 3.962542 6.291197 7.374845 8.001091 9.390668 4.828220 4.055839 6.200557 2.652263 10.218581 1.103560 3.533125 2.175175 2.756703 3.377681 4.120334 4.566152 4.836853 8.150845 7.339392 8.229962 7.422798 10.032392 9.377334 7.221420 11.216524 9.815310 10.443594 1.811839 0.000000 3.409914 4.850388 5.782363 6.098890 5.428210 4.613159 2.670678 3.837396 4.667578 7.207496 7.322450 8.692224 4.852242 4.327613 6.320884 3.183083 9.156753 2.729790 3.540026 2.173359 1.095101 3.436694 2.175470 3.930708 3.425815 8.137517 7.326975 7.422672 6.529098 9.494164 8.809434 7.328756 10.185227 8.575409 9.277216 3.788272 2.588420 0.000000 3.958149 5.774287 4.842493 8.890471 7.229597 8.015117 5.614034 7.437598 4.659379 10.289302 10.761295 12.262597 7.806667 6.654979 8.523951 5.415439 12.923366 2.754486 6.958290 2.179955 3.443142 1.095851 3.928091 2.168747 3.418803 10.961221 10.512715 10.685746 10.222344 12.854717 12.466971 9.356542 13.995947 12.521868 12.906517 2.436199 3.679313 4.340381 0.000000 5.511391 2.428547 3.973272 8.135524 7.470863 6.771690 5.168424 5.885340 2.689806 9.124750 8.895150 10.177500 7.027139 6.554949 8.311207 5.577588 10.300202 4.729614 5.828026 3.461476 2.190431 3.924944 1.093115 3.448694 2.169651 10.078505 9.341580 8.846921 8.008647 11.054578 10.392578 9.221907 11.308405 9.579406 10.292701 5.605581 4.862650 2.538733 5.020781 0.000000 5.857840 3.973765 2.431458 10.382564 8.855551 9.414464 7.139844 8.665945 2.690444 11.701103 11.876473 13.345492 9.305073 8.267729 10.077202 7.083174 13.746715 4.738219 8.349011 3.462849 3.928485 2.193397 3.450138 1.093125 2.169125 12.458328 11.992831 11.708985 11.214915 14.035077 13.620777 10.891390 14.822710 13.219818 13.644215 4.791745 5.515164 5.023543 2.527197 4.332859 0.000000 6.039798 8.973404 10.308854 4.958741 6.033832 2.523990 3.270918 1.015954 9.120321 5.250745 5.513340 6.314552 3.859913 4.714323 6.091276 4.421624 7.013002 5.919353 2.071144 6.416027 5.773607 7.805384 6.706220 8.534184 8.033414 6.274491 4.662453 6.295837 4.695330 7.196191 5.847180 7.085293 7.751696 6.420784 7.674121 6.755387 4.972729 4.729861 8.447382 6.600107 9.612459 0.000000 5.114333 7.788886 8.908919 5.668091 6.078949 3.272243 2.512525 1.015565 7.787143 6.342528 6.696968 7.725714 4.337774 4.671422 6.511514 3.863641 8.415128 4.529900 2.074964 4.955137 4.417836 6.287824 5.407722 7.033239 6.636210 7.343159 5.920456 7.303308 5.873171 8.578926 7.397944 7.584709 9.249618 7.810255 8.940397 5.329556 3.526230 3.498628 6.913233 5.469563 8.084915 1.771376 0.000000 C16H18N6O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.27519999999976 AuxInfo=1/0/N:17,12,11,21,22,23,24,10,18,15,20,25,14,13,16,19,8,5,6,7,4,9,2,3,1/E:(4,5)(6,7)(23,24)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,23.1,24.1/rA:43SO1O1NN2N2N2NNCCCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s4;s10;s11;s4s6;s5s13;s4s5;s1s7s14;s12;s1;s6s7s8;s18;s20;s20;s21;s22;s9s23s24;s10;s10;s11;s11;s12;s12;s15;s17;s17;s17;s18;s18;s21;s22;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3415359 0.0768356 0.0704818 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= 18145 NPrTT= 92384 LenC2= 13867 LenP2D= 42107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.04D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 268 268 268 268 268 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1495.44012904279 -1495.54045499697 -0.100325954187 -1482.83015432192 12.710300675060 -1495.52191322603 -12.691758904114 -1494.41894148254 1.102971743486 -1495.94642257963 -1.527481097089 -1495.95856155033 -0.012138970696 -1495.96734444592 -0.008782895593 -1495.98082279385 -0.013478347929 -1495.98193314772 -0.001110353866 -1495.98202305790 -0.000089910189 -1495.98204856894 -0.000025511034 -1495.98203414049 0.000014428449 -1495.98203043328 0.000003707208 -1495.98204161009 -0.000011176813 -1495.98204404679 -0.000002436696 -1495.98204514564 -0.000001098849 -1495.98204529297 -0.000000147330 -1495.98204534524 -0.000000052271 -1495.98204534725 -0.000000002008 -1495.98204534731 -0.000000000061 -1495.98204534730 0.000000000010 -1495.98204535 22 1.489837590968e+03 -7.812478917331e+03 2.672714422763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 939524096 MDV= 939345511 LenX= 939345511 LenY= 939258634 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 8.84D+02 1.54D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 5.93D+02 7.81D+00. 129 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.42D+00 1.20D-01. 129 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.76D-03 4.56D-03. 99 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 3.07D-07 5.12D-05. 23 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 3.24D-11 8.99D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 6.19D-15 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 641 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.093 2.158 223.480 -1.863 24.664 193.659 659.647 -27.543 464.273 -19.584 95.371 406.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5254.900S 2018-01-11T04:36:21.000+01:00 -88.10632 -18.79537 -18.79533 -14.20618 -14.07210 -14.02786 -14.01525 -14.01184 -14.00718 -10.02158 -9.99086 -9.98563 -9.97327 -9.97310 -9.95745 -9.94707 -9.94314 -9.94254 -9.93716 -9.93557 -9.93270 -9.92815 -9.90968 -9.90784 -9.89268 -7.70701 -5.73021 -5.72487 -5.71683 -1.10409 -0.96339 -0.94858 -0.92627 -0.85014 -0.83909 -0.82193 -0.81678 -0.76074 -0.73490 -0.72692 -0.70470 -0.70058 -0.67954 -0.65760 -0.61841 -0.60285 -0.59663 -0.58598 -0.57778 -0.54711 -0.53736 -0.53409 -0.51148 -0.49903 -0.49259 -0.47272 -0.46362 -0.45618 -0.45067 -0.44425 -0.44027 -0.43130 -0.42890 -0.42651 -0.41513 -0.40672 -0.40211 -0.40129 -0.39602 -0.38172 -0.37238 -0.36680 -0.35384 -0.34897 -0.34712 -0.32976 -0.32607 -0.32415 -0.31297 -0.30728 -0.30611 -0.29631 -0.28229 -0.27845 -0.26508 -0.25315 -0.25239 -0.25065 -0.24255 -0.24040 -0.23358 -0.22024 -0.21404 -0.19431 -0.13456 -0.07615 -0.06356 -0.05565 -0.03929 -0.01101 0.00115 0.02045 0.05222 0.06011 0.06915 0.06992 0.07847 0.08177 0.08917 0.09428 0.09930 0.10634 0.10937 0.11016 0.11667 0.12764 0.13309 0.13577 0.14160 0.14647 0.14801 0.15522 0.15705 0.15952 0.16317 0.16473 0.16764 0.16992 0.18344 0.19296 0.19562 0.20442 0.21011 0.21366 0.21422 0.21950 0.22808 0.23670 0.24434 0.24788 0.25027 0.25752 0.26291 0.26514 0.27240 0.27545 0.28576 0.28777 0.29711 0.29958 0.30109 0.30302 0.31067 0.31305 0.31841 0.32684 0.32905 0.32968 0.33319 0.33956 0.34041 0.34346 0.35614 0.35839 0.36491 0.37208 0.38054 0.38292 0.38597 0.39113 0.39663 0.40313 0.40435 0.41196 0.41644 0.42555 0.43118 0.43649 0.45360 0.45439 0.45859 0.46810 0.46963 0.48192 0.48462 0.49006 0.50646 0.51642 0.53142 0.53654 0.54143 0.55642 0.55893 0.57113 0.57735 0.57796 0.58738 0.60089 0.61803 0.62215 0.62757 0.63501 0.64764 0.65613 0.67518 0.67910 0.68679 0.69382 0.71138 0.71803 0.72886 0.73763 0.74098 0.75023 0.76854 0.78360 0.80874 0.82141 0.83757 0.84286 0.84691 0.86225 0.87382 0.88729 0.89220 0.89875 0.91655 0.92907 0.93225 0.94573 0.95622 0.97788 0.98122 1.00848 1.01316 1.02012 1.03235 1.03751 1.06652 1.07403 1.07520 1.09817 1.10017 1.11341 1.12284 1.15262 1.16464 1.17236 1.18118 1.19776 1.24320 1.25369 1.26264 1.29717 1.33748 1.35723 1.38606 1.39093 1.43285 1.44180 1.47214 1.48548 1.54595 1.54782 1.74421 5.12737 5.14085 5.25747 7.47432 22.26318 22.35092 22.43163 22.48394 22.48709 22.51321 22.55098 22.56213 22.58704 22.59646 22.62718 22.63724 22.65087 22.68698 22.72689 22.75615 31.34657 31.44537 31.48066 31.52369 31.53823 31.55945 41.45289 41.55755 191.73237 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.280878 -0.212498 -0.212449 -0.168787 -0.047601 -0.060918 -0.096893 -0.590828 0.025122 -0.380039 -0.349244 -0.339707 0.165573 0.083793 -0.236887 -0.309785 -0.691278 -0.886096 -0.041592 0.567583 -0.318326 -0.393090 -0.355196 -0.351849 0.377935 0.212095 0.239256 0.205110 0.228555 0.194908 0.200235 0.267197 0.220091 0.215387 0.213725 0.280205 0.313891 0.276465 0.245068 0.283625 0.285475 0.331605 0.329283 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N N N N N N C C C C C C C C C C C C C C C C 0.280878 -0.212498 -0.212449 -0.168787 -0.047601 -0.060918 -0.096893 0.070060 0.025122 0.071312 0.084421 0.055436 0.165573 0.083793 0.030311 -0.309785 -0.042074 -0.291999 -0.041592 0.567583 -0.041860 -0.148023 -0.071571 -0.066373 0.377935 0.00000 -2.92115645e+00 -6.14661890e-01 1.49644268e+00 3.80093385e+02 2.15828993e+00 2.23479735e+02 -1.86259458e+00 2.46635692e+01 1.93658807e+02 -8.6096 -2.8774 -0.0011 -0.0003 0.0010 3.9963 7.6181 12.9585 21.8453 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.9489 12.7390 21.8423 24.5273 40.3866 53.5019 68.5671 72.5185 99.4751 104.7409 116.4163 140.6606 158.0016 178.9515 197.7490 206.6576 229.5636 234.1310 254.2892 296.1891 306.7858 339.4198 351.0665 358.2662 375.7072 407.5350 409.8776 430.8471 444.4900 486.3954 505.9491 506.0419 508.7870 549.6162 588.2306 606.1111 624.4373 634.9444 642.6173 645.9695 674.0317 713.0198 727.8667 735.2915 746.8468 761.4682 779.9964 787.8060 798.3673 815.8601 819.9573 851.3676 866.2037 875.6936 893.5280 901.6639 925.4841 964.2658 987.7372 1003.4343 1006.8199 1016.3141 1037.5513 1074.8591 1077.0718 1092.2025 1105.3440 1114.5249 1123.9320 1179.7757 1181.0449 1194.9849 1198.4432 1219.9272 1223.9279 1252.0429 1257.2694 1272.5919 1287.5475 1291.0478 1302.0772 1307.5073 1323.4138 1342.0874 1348.5703 1361.5475 1363.6297 1380.1716 1391.5048 1404.5848 1422.2792 1434.1467 1441.9496 1462.9178 1469.0301 1476.5381 1477.5769 1480.3006 1487.6903 1501.9020 1520.2844 1575.4816 1594.9404 1606.3199 1609.5197 2966.0754 2976.7436 2984.9301 3006.9449 3011.1211 3022.0992 3043.3085 3071.1812 3077.3879 3078.3379 3110.8650 3139.8598 3149.4375 3181.3804 3183.7620 3228.4336 3566.6448 3724.1406 2.8630 6.6639 6.1967 5.5932 5.7029 1.8240 7.0101 8.5195 2.4410 6.5048 5.2815 7.4075 5.3621 5.5403 5.6269 2.0370 1.4954 4.1012 4.5354 5.4252 5.6240 4.4326 2.6520 4.3499 6.1695 3.1915 5.9350 3.6270 1.1913 4.2053 2.2202 3.1144 2.1869 5.1688 8.0299 5.6925 6.9535 4.9608 6.4305 5.4488 4.3450 11.1781 3.8685 1.2042 4.7440 6.9628 4.6983 1.2703 7.9074 1.6926 5.7354 1.3305 1.6241 5.5671 1.8421 1.7344 1.2582 4.9267 1.3569 1.3746 2.9720 3.8017 2.3279 2.3948 2.1222 3.2470 1.3188 2.3734 4.0586 1.2150 1.1806 2.0440 1.8605 3.6183 4.8413 1.2097 1.4899 1.2946 3.0440 1.1027 1.3190 4.1441 2.6201 1.6499 2.0042 1.5916 7.6145 6.1800 1.2179 8.6308 3.2603 2.8589 1.1494 1.2776 1.0714 1.0581 1.0653 2.4581 1.0928 3.0224 7.7031 9.5689 7.6845 2.3501 2.5413 1.0591 1.0368 1.0601 1.0651 1.0934 1.0606 1.1024 1.1028 1.1010 1.1027 1.1043 1.0906 1.0910 1.0944 1.0956 1.0982 1.0442 1.1058 0.0000 0.0006 0.0017 0.0020 0.0055 0.0031 0.0194 0.0264 0.0142 0.0420 0.0422 0.0864 0.0789 0.1045 0.1296 0.0513 0.0464 0.1325 0.1728 0.2804 0.3119 0.3009 0.1926 0.3290 0.5131 0.3123 0.5875 0.3967 0.1387 0.5862 0.3348 0.4699 0.3335 0.9199 1.6370 1.2321 1.5975 1.1783 1.5646 1.3396 1.1630 3.3483 1.2075 0.3836 1.5590 2.3787 1.6841 0.4645 2.9695 0.6638 2.2719 0.5682 0.7180 2.5153 0.8665 0.8308 0.6349 2.6990 0.7800 0.8155 1.7750 2.3136 1.4765 1.6301 1.4505 2.2821 0.9493 1.7370 3.0207 0.9964 0.9702 1.7197 1.5744 3.1727 4.2730 1.1173 1.3876 1.2353 2.9732 1.0829 1.3176 4.1742 2.7037 1.7509 2.1475 1.7384 8.3422 6.9359 1.3894 10.0322 3.8858 3.4645 1.4081 1.6110 1.3623 1.3592 1.3703 3.1736 1.4251 4.0168 10.4897 13.9938 11.5174 3.5727 3.8788 5.4897 5.4127 5.5651 5.6743 5.8411 5.7070 6.0158 6.1285 6.1435 6.1567 6.2967 6.3350 6.3760 6.5261 6.5429 6.7439 7.8266 9.0364 0.0860 0.4286 0.3461 0.1510 0.4359 0.2729 0.0799 2.1195 0.2407 1.9128 1.9015 4.7650 5.6452 0.1341 0.1995 0.8347 0.5243 0.7520 0.2733 3.0804 2.9868 8.8027 12.5949 2.3898 3.3564 0.1863 0.4569 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