Gaussian 09 GINC-KIMIK2035 CBGUSER 000188893 EM64L-G09RevD.01 25-Oct-2017 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 266.2529999999999 0 1 AuxInfo=1/0/N:15,20,7,8,11,19,18,16,17,13,14,10,6,5,9,12,4,3,2,1/E:(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,16.3,19.1/rA:47SO1NCCCCCC3CCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s6;s3;s10;s1s2s3;s9;s9;s11;s13;s14;s16s17;s1;s19;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16245.inp" -scrdir="/scratch/" chk=000188893.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 000188893 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R46 R47 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 20 12 19 12 5 10 12 5 6 7 8 21 22 9 23 24 25 26 27 28 29 30 13 14 11 31 32 15 33 34 16 35 17 36 37 38 39 18 40 18 41 42 20 43 44 45 46 47 1.8115 1.8306 1.2134 1.4896 1.485 1.3783 1.5655 1.5536 1.5321 1.5402 1.1096 1.1181 1.504 1.1081 1.1102 1.0952 1.0953 1.0995 1.0954 1.0981 1.0931 1.4043 1.4045 1.5393 1.1148 1.114 1.5247 1.1097 1.1073 1.397 1.0884 1.3972 1.0876 1.097 1.0971 1.0958 1.3985 1.0888 1.3983 1.0886 1.0872 1.5104 1.1059 1.1142 1.0996 1.0996 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 A82 A83 A84 A85 12 5 5 10 5 5 5 6 6 7 3 3 3 4 4 21 4 4 4 9 9 23 4 4 4 25 25 26 4 4 4 28 28 29 6 6 13 3 3 3 11 11 31 10 10 10 15 15 33 1 1 2 9 9 16 9 9 17 11 11 11 37 37 38 13 13 18 14 14 18 16 16 17 1 1 1 20 20 43 19 19 19 45 45 46 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 10 12 12 6 7 8 7 8 8 4 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 14 14 11 31 32 31 32 32 15 33 34 33 34 34 2 3 3 16 35 35 17 36 36 37 38 39 38 39 39 18 40 40 18 41 41 17 42 42 20 43 44 43 44 44 45 46 47 46 47 47 101.2177 117.7446 118.1802 123.3698 109.514 110.2344 106.2836 110.7543 110.2126 109.7449 114.0711 109.2248 108.3358 110.119 108.2516 106.5488 113.8605 109.2628 108.702 109.6921 109.3896 105.6014 111.5875 111.9223 111.4833 107.5099 107.755 106.3079 111.6288 110.795 112.3449 106.641 108.0383 107.1144 120.3948 120.3062 119.2885 111.7631 110.2316 108.6139 110.7091 109.8999 105.4079 110.8463 110.1277 110.1498 109.8779 110.1846 105.5244 120.1143 114.429 125.4441 120.2395 119.9352 119.825 120.2414 119.9923 119.7662 111.7002 110.9265 112.0675 107.0354 107.6072 107.2465 120.2822 119.8001 119.9177 120.2715 119.8145 119.914 119.676 120.1548 120.1692 108.1399 107.902 109.4198 112.2667 111.8968 107.1217 110.8164 112.0909 112.5843 106.8661 107.0093 107.1516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 19 19 12 12 12 10 10 10 12 12 12 5 5 5 12 12 12 5 5 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 23 23 24 24 6 6 14 14 6 6 13 13 3 3 3 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 9 9 35 35 9 9 36 36 13 13 40 40 14 14 41 41 1 1 1 43 43 43 44 44 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 12 12 19 19 19 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 3 20 43 44 4 21 22 4 21 22 11 31 32 11 31 32 1 2 1 2 3 21 22 3 21 22 3 21 22 9 23 24 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 14 13 14 13 14 16 35 16 35 17 36 17 36 15 33 34 15 33 34 15 33 34 37 38 39 37 38 39 37 38 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 42 45 46 47 45 46 47 45 46 47 2.3418 -176.436 -128.4718 109.8697 -6.3572 96.7317 -26.9625 -142.6435 -92.5625 143.7432 28.0623 89.7244 -146.707 -31.6878 -80.4608 43.1078 158.127 -178.437 2.8607 -8.2919 173.0058 -66.0275 57.1829 173.3008 56.0671 179.2775 -64.6047 174.9339 -61.8557 54.2621 -174.8578 -51.8412 62.935 63.3594 -173.6241 -58.8479 -58.2756 64.7409 179.5171 168.103 -71.3646 47.5614 -70.5379 49.9945 168.9205 51.3716 171.904 -69.17 -61.0837 -179.7763 60.4588 -179.6635 61.6439 -58.121 58.104 -60.5886 179.6465 -87.7562 93.4336 149.462 -29.3482 34.0714 -144.7388 -179.188 0.9888 -0.3658 179.8111 179.1513 -0.9704 0.328 -179.7937 -176.8781 61.315 -54.669 59.8233 -61.9836 -177.9676 -56.2125 -178.0193 65.9966 -60.3052 -179.6293 60.5337 61.6478 -57.6763 -177.5133 177.506 58.1819 -61.6551 0.1893 -179.8626 -179.9873 -0.0392 -0.1134 179.9374 -179.992 0.0588 0.0287 179.9597 -179.9193 0.0117 -0.0666 -179.9976 179.8825 -0.0485 -178.8827 61.8228 -59.0755 -59.9569 -179.2514 59.8503 60.5359 -58.7586 -179.6568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 282 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 47 47 47 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= 15931 NPrTT= 78315 LenC2= 13815 LenP2D= 42512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.01D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00232 0.00247 0.00249 0.00339 0.00412 0.00425 0.00575 0.00586 0.00763 0.00977 0.01211 0.01478 0.01557 0.02051 0.02076 0.02082 0.02105 0.02111 0.02115 0.02119 0.02121 0.02171 0.03617 0.03888 0.03929 0.04501 0.04594 0.04851 0.04892 0.04973 0.05004 0.05290 0.05305 0.05386 0.05484 0.05510 0.05516 0.05548 0.05567 0.05654 0.05722 0.05818 0.06186 0.06682 0.08160 0.09459 0.09859 0.09965 0.11526 0.12022 0.12629 0.12907 0.13180 0.13274 0.14821 0.14951 0.15426 0.15921 0.15976 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16016 0.16033 0.16049 0.16102 0.16510 0.16832 0.21652 0.21943 0.21996 0.22001 0.22260 0.22653 0.23221 0.23661 0.24424 0.24646 0.25036 0.25213 0.25621 0.26444 0.27363 0.28506 0.28563 0.29195 0.29996 0.30428 0.31040 0.31821 0.31883 0.32108 0.32333 0.32518 0.32613 0.32635 0.32772 0.32865 0.32928 0.32988 0.33071 0.33722 0.33772 0.33777 0.33917 0.33969 0.34014 0.34072 0.34107 0.34174 0.34211 0.34296 0.34436 0.34775 0.34963 0.34999 0.35058 0.35135 0.36288 0.39528 0.41586 0.41610 0.45153 0.45904 0.45948 0.48157 0.49980 0.87334 RFO step: Lambda=-4.88971960D-08. 1 2 0.00127773 0.00000087 0.00000055 0.00000001 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 R46 R47 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 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.58591 3.58177 2.38280 2.81228 2.80723 2.61203 2.96109 2.97202 2.92572 2.93220 2.09439 2.08832 2.87678 2.09751 2.09264 2.08694 2.08849 2.08606 2.09048 2.08546 2.09348 2.68392 2.68396 2.92379 2.09003 2.08583 2.91682 2.08945 2.09426 2.67022 2.07273 2.67045 2.07363 2.09026 2.08735 2.09157 2.67235 2.07125 2.67240 2.07132 2.07078 2.89879 2.08428 2.08299 2.09273 2.08474 2.08660 1.69810 2.06532 2.05795 2.13748 1.90855 1.92721 1.85041 1.93206 1.93160 1.91246 2.03505 1.87295 1.87578 1.90126 1.88596 1.88838 2.02581 1.88065 1.87298 1.90275 1.90129 1.87489 1.92998 1.94207 1.93201 1.88813 1.89751 1.87232 1.92973 1.93376 1.94865 1.88228 1.88480 1.88232 2.11133 2.11223 2.05952 1.97642 1.90704 1.88231 1.91940 1.91244 1.86244 1.94817 1.89960 1.90668 1.92013 1.91879 1.86864 2.10826 1.99691 2.17789 2.11395 2.08138 2.08783 2.11466 2.08168 2.08682 1.93810 1.93729 1.94581 1.87907 1.88116 1.87959 2.09757 2.09097 2.09462 2.09675 2.09168 2.09474 2.08386 2.09971 2.09959 1.96381 1.82323 1.84336 1.96717 1.94172 1.91720 1.91887 1.92684 1.94820 1.88456 1.88792 1.89586 -0.03994 3.11788 -1.54330 2.60037 0.57824 1.69480 -0.44193 -2.46948 -1.66705 2.47940 0.45185 1.49385 -2.64346 -0.62537 -1.41685 0.72902 2.74711 -3.10633 0.05223 -0.19470 2.96387 -1.06848 1.05342 3.10118 1.06151 -3.09978 -1.05202 3.13167 -1.02961 1.01815 -3.07480 -0.93643 1.07790 1.08132 -3.06350 -1.04917 -1.04265 1.09572 3.11005 3.06289 -1.12143 0.95888 -1.10421 0.99464 3.07496 1.03097 3.12983 -1.07304 -1.04666 -3.13256 1.05218 -3.11449 1.08279 -1.01565 1.03323 -1.05267 3.13207 -1.55888 1.59846 2.59761 -0.52824 0.55657 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0.00007 0.00001 -0.00001 0.00002 -0.00006 -0.00003 0.00009 -0.00001 -0.00006 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00008 -0.00002 0.00000 0.00003 -0.00001 0.00004 -0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00004 -0.00004 0.00001 -0.00003 0.00003 0.00007 -0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00007 0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00011 -0.00011 0.00024 -0.00011 0.00013 -0.00004 0.00001 -0.00015 0.00008 0.00001 -0.00001 0.00006 0.00065 0.00047 0.00089 0.00116 0.00115 0.00008 0.00002 0.00008 -0.00038 -0.00044 -0.00038 -0.00014 -0.00021 -0.00018 0.00033 0.00026 0.00030 0.00047 0.00029 0.00000 -0.00019 -0.00068 -0.00063 -0.00066 -0.00060 -0.00054 -0.00057 -0.00064 -0.00059 -0.00061 0.00044 0.00037 0.00034 0.00036 0.00029 0.00027 0.00042 0.00036 0.00033 0.00017 0.00024 0.00022 0.00028 0.00035 0.00033 0.00020 0.00027 0.00025 0.00042 0.00042 0.00044 0.00037 0.00038 0.00040 0.00041 0.00041 0.00043 0.00019 0.00012 0.00025 0.00018 0.00025 0.00018 -0.00003 -0.00001 0.00003 0.00005 0.00002 0.00001 -0.00004 -0.00005 -0.00011 -0.00010 -0.00009 -0.00008 -0.00007 -0.00007 -0.00004 -0.00003 -0.00002 0.00023 0.00024 0.00024 0.00020 0.00021 0.00021 0.00021 0.00022 0.00022 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00023 -0.00016 -0.00019 -0.00053 -0.00045 -0.00049 -0.00056 -0.00049 -0.00052 -0.00046 0.00004 0.00004 -0.00001 0.00001 -0.00004 0.00011 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00005 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00004 -0.00001 -0.00005 -0.00002 0.00007 -0.00002 0.00003 -0.00011 0.00009 0.00004 0.00001 -0.00002 -0.00006 -0.00006 0.00011 -0.00001 -0.00007 0.00000 0.00000 -0.00004 -0.00006 0.00001 0.00000 0.00000 0.00007 -0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00010 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00007 0.00009 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00009 -0.00014 0.00023 -0.00007 0.00008 -0.00001 0.00001 -0.00014 0.00006 0.00000 -0.00001 0.00008 0.00044 0.00041 0.00139 0.00162 0.00159 0.00005 -0.00002 0.00007 -0.00044 -0.00051 -0.00042 -0.00025 -0.00032 -0.00028 0.00024 0.00017 0.00021 0.00038 0.00034 -0.00012 -0.00016 -0.00076 -0.00069 -0.00074 -0.00069 -0.00062 -0.00068 -0.00073 -0.00067 -0.00072 0.00013 0.00010 0.00008 0.00003 0.00000 -0.00002 0.00016 0.00013 0.00011 0.00028 0.00034 0.00031 0.00041 0.00047 0.00045 0.00028 0.00034 0.00032 0.00051 0.00051 0.00052 0.00042 0.00043 0.00044 0.00053 0.00053 0.00054 0.00037 0.00026 0.00039 0.00029 0.00038 0.00027 -0.00004 -0.00003 0.00006 0.00008 0.00004 0.00003 -0.00007 -0.00008 -0.00012 -0.00012 -0.00011 -0.00009 -0.00009 -0.00008 -0.00003 -0.00003 -0.00002 0.00026 0.00027 0.00027 0.00025 0.00026 0.00025 0.00025 0.00026 0.00025 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00004 0.00002 -0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00003 0.00004 -0.00002 -0.00032 -0.00023 -0.00028 -0.00061 -0.00052 -0.00057 -0.00061 -0.00052 -0.00057 3.58545 3.58181 2.38285 2.81228 2.80724 2.61200 2.96120 2.97199 2.92569 2.93219 2.09438 2.08835 2.87674 2.09750 2.09263 2.08691 2.08844 2.08604 2.09045 2.08545 2.09344 2.68389 2.68393 2.92380 2.09004 2.08584 2.91683 2.08945 2.09425 2.67020 2.07271 2.67044 2.07361 2.09024 2.08733 2.09153 2.67233 2.07124 2.67237 2.07130 2.07077 2.89881 2.08424 2.08302 2.09272 2.08470 2.08658 1.69818 2.06530 2.05798 2.13737 1.90864 1.92725 1.85042 1.93204 1.93154 1.91240 2.03516 1.87295 1.87570 1.90126 1.88596 1.88834 2.02575 1.88066 1.87298 1.90275 1.90136 1.87487 1.92998 1.94210 1.93200 1.88816 1.89748 1.87229 1.92975 1.93377 1.94865 1.88225 1.88480 1.88230 2.11136 2.11219 2.05953 1.97639 1.90706 1.88241 1.91935 1.91243 1.86242 1.94816 1.89959 1.90670 1.92013 1.91880 1.86862 2.10818 1.99701 2.17787 2.11393 2.08140 2.08784 2.11465 2.08168 2.08683 1.93811 1.93731 1.94581 1.87905 1.88116 1.87959 2.09759 2.09097 2.09460 2.09675 2.09168 2.09474 2.08386 2.09971 2.09959 1.96372 1.82309 1.84359 1.96710 1.94180 1.91719 1.91888 1.92669 1.94826 1.88456 1.88791 1.89594 -0.03950 3.11829 -1.54191 2.60199 0.57983 1.69485 -0.44195 -2.46941 -1.66749 2.47890 0.45143 1.49360 -2.64378 -0.62565 -1.41662 0.72919 2.74732 -3.10596 0.05257 -0.19482 2.96371 -1.06923 1.05273 3.10044 1.06082 -3.10040 -1.05269 3.13094 -1.03028 1.01743 -3.07467 -0.93633 1.07798 1.08135 -3.06350 -1.04919 -1.04249 1.09585 3.11015 3.06317 -1.12110 0.95920 -1.10380 0.99511 3.07541 1.03125 3.13017 -1.07272 -1.04616 -3.13205 1.05270 -3.11407 1.08322 -1.01521 1.03376 -1.05214 3.13261 -1.55851 1.59872 2.59800 -0.52795 0.55695 -2.56901 -3.13847 -0.00374 -0.01205 3.12268 3.13760 0.00429 0.01119 -3.12211 -3.12597 1.03458 -1.00020 1.01821 -1.10441 -3.13920 -1.02369 3.13687 1.10208 -1.06157 3.13193 1.03645 1.04912 -1.04055 -3.13604 3.10284 1.01316 -1.08232 0.00494 3.13938 -3.12976 0.00468 -0.00321 -3.13855 3.13007 -0.00527 0.00336 3.13689 -3.13107 0.00247 -0.00421 -3.13775 3.13112 -0.00241 -3.10398 1.10186 -1.00876 -1.04801 -3.12536 1.04720 1.11438 -0.96297 -3.07359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000010 0.007171 0.001278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.192966e-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 R46 R47 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 20 12 19 12 5 10 12 5 6 7 8 21 22 9 23 24 25 26 27 28 29 30 13 14 11 31 32 15 33 34 16 35 17 36 37 38 39 18 40 18 41 42 20 43 44 45 46 47 1.8976 1.8954 1.2609 1.4882 1.4855 1.3822 1.5669 1.5727 1.5482 1.5517 1.1083 1.1051 1.5223 1.11 1.1074 1.1044 1.1052 1.1039 1.1062 1.1036 1.1078 1.4203 1.4203 1.5472 1.106 1.1038 1.5435 1.1057 1.1082 1.413 1.0968 1.4131 1.0973 1.1061 1.1046 1.1068 1.4141 1.0961 1.4142 1.0961 1.0958 1.534 1.103 1.1023 1.1074 1.1032 1.1042 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 A82 A83 A84 A85 12 5 5 10 5 5 5 6 6 7 3 3 3 4 4 21 4 4 4 9 9 23 4 4 4 25 25 26 4 4 4 28 28 29 6 6 13 3 3 3 11 11 31 10 10 10 15 15 33 1 1 2 9 9 16 9 9 17 11 11 11 37 37 38 13 13 18 14 14 18 16 16 17 1 1 1 20 20 43 19 19 19 45 45 46 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 10 12 12 6 7 8 7 8 8 4 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 14 14 11 31 32 31 32 32 15 33 34 33 34 34 2 3 3 16 35 35 17 36 36 37 38 39 38 39 39 18 40 40 18 41 41 17 42 42 20 43 44 43 44 44 45 46 47 46 47 47 97.2942 118.334 117.9119 122.4687 109.3516 110.4208 106.0208 110.6989 110.6725 109.5757 116.5997 107.3123 107.4741 108.9344 108.0574 108.1963 116.0703 107.7531 107.3137 109.0197 108.9358 107.4234 110.5795 111.2727 110.696 108.182 108.7192 107.276 110.5651 110.7961 111.6495 107.8464 107.991 107.8489 120.9706 121.0218 118.0017 113.2406 109.2653 107.8486 109.9735 109.575 106.7098 111.6221 108.8389 109.2447 110.0151 109.9383 107.065 120.7942 114.4147 124.7839 121.1203 119.2545 119.6241 121.1609 119.2714 119.566 111.0452 110.9987 111.4866 107.663 107.7825 107.6928 120.1821 119.8039 120.0127 120.1349 119.8443 120.0198 119.3963 120.3045 120.2975 112.518 104.4634 105.6168 112.7106 111.2524 109.8475 109.9434 110.3996 111.6237 107.9771 108.1698 108.6245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 19 19 12 12 12 10 10 10 12 12 12 5 5 5 12 12 12 5 5 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 23 23 24 24 6 6 14 14 6 6 13 13 3 3 3 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 9 9 35 35 9 9 36 36 13 13 40 40 14 14 41 41 1 1 1 43 43 43 44 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 12 12 19 19 19 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 2 3 20 43 44 4 21 22 4 21 22 11 31 32 11 31 32 1 2 1 2 3 21 22 3 21 22 3 21 22 9 23 24 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 14 13 14 13 14 16 35 16 35 17 36 17 36 15 33 34 15 33 34 15 33 34 37 38 39 37 38 39 37 38 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 42 45 46 47 45 46 47 45 46 -2.2885 178.6414 -88.4246 148.9901 33.1305 97.1048 -25.3206 -141.4909 -95.5151 142.0594 25.8891 85.5915 -151.459 -35.831 -81.1798 41.7697 157.3977 -177.9799 2.9927 -11.1556 169.817 -61.2192 60.3566 177.6846 60.8201 -177.6041 -60.2761 179.4317 -58.9924 58.3355 -176.1729 -53.6533 61.759 61.9549 -175.5254 -60.1131 -59.7395 62.7802 178.1925 175.4908 -64.2535 54.9399 -63.2668 56.9889 176.1823 59.0704 179.3261 -61.4805 -59.9694 -179.4827 60.2855 -178.4474 62.0393 -58.1925 59.1997 -60.3136 179.4545 -89.3172 91.5849 148.832 -30.2659 31.889 -147.2089 -179.8183 -0.2126 -0.6939 178.9119 179.769 0.2443 0.6451 -178.8797 -179.0982 59.284 -57.3013 58.3447 -63.273 -179.8584 -58.6514 179.7308 63.1455 -60.8387 179.4309 59.3688 60.0961 -59.6343 -179.6964 177.7657 58.0353 -62.0268 0.2836 179.8727 -179.3207 0.2684 -0.1855 -179.8266 179.3379 -0.3033 0.1943 179.7295 -179.3939 0.1413 -0.2427 -179.7779 179.3978 -0.1373 -177.8266 63.1454 -57.7817 -60.012 -179.04 60.0329 63.8839 -55.144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 266.2529999999999 AuxInfo=1/0/N:15,20,7,8,11,19,18,16,17,13,14,10,6,5,9,12,4,3,2,1/E:(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,16.3,19.1/rA:47SO1NCCCCCC3CCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s6;s3;s10;s1s2s3;s9;s9;s11;s13;s14;s16s17;s1;s19;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.638047 0.000000 2.691858 2.304669 0.000000 4.954644 3.538007 2.563620 0.000000 4.097275 2.804782 1.489602 1.565538 0.000000 5.387991 4.661389 3.102078 1.553585 2.547435 0.000000 4.692605 3.076654 3.006594 1.532073 2.541116 2.539248 0.000000 6.320948 4.526879 3.850567 1.540167 2.484991 2.537552 2.512707 0.000000 6.613573 5.793662 4.522014 2.562395 3.914184 1.503971 3.081147 3.024605 0.000000 2.979699 3.653947 1.484989 3.487142 2.546302 3.388280 4.156533 4.774371 4.820461 0.000000 3.482298 4.330200 2.503920 4.643112 3.364741 4.682305 5.441603 5.697375 6.154715 1.539284 0.000000 1.811469 1.213377 1.378259 3.375995 2.461221 4.164395 3.222637 4.614360 5.437198 2.521176 3.277298 0.000000 6.741274 6.072034 5.101838 3.381313 4.767594 2.524100 3.265968 4.029203 1.404280 5.441525 6.907137 5.768614 0.000000 7.875511 6.902830 5.585428 3.430383 4.731859 2.523176 4.169350 3.287719 1.404505 5.830713 7.009786 6.598150 2.423712 0.000000 4.525680 5.783218 3.845370 5.761623 4.663272 5.445265 6.640503 6.807897 6.812152 2.522823 1.524736 4.663866 7.557999 7.579565 0.000000 8.073166 7.348354 6.491627 4.622470 6.083179 3.807931 4.427937 4.984764 2.428895 6.821772 8.277906 7.121759 1.396989 2.794989 8.867200 0.000000 9.039936 8.047348 6.877588 4.658853 6.055656 3.807546 5.129641 4.409131 2.429272 7.135470 8.363647 7.807656 2.795231 1.397172 8.885510 2.418111 0.000000 9.131233 8.246412 7.269026 5.152509 6.635823 4.313298 5.241018 5.147332 2.809419 7.566634 8.928777 8.038818 2.424394 2.424236 9.466974 1.398493 1.398279 0.000000 1.830642 2.875421 4.097744 5.999313 5.267779 6.695129 5.355894 7.238808 7.784833 4.732181 5.168807 2.814765 7.738538 9.076954 6.272319 8.981336 10.155028 10.116754 0.000000 2.711893 4.031668 5.128147 7.269083 6.334158 7.959220 6.765370 8.463916 9.139745 5.557864 5.614791 3.928211 9.166556 10.405225 6.581180 10.435444 11.536546 11.554532 1.510425 0.000000 4.764507 3.770753 2.130378 2.208404 1.109566 2.767312 3.504716 2.734572 4.157338 2.617986 3.094169 3.302356 5.229790 4.734557 4.231439 6.506797 6.117106 6.887392 6.094418 7.024515 0.000000 4.326178 2.445972 2.125347 2.190350 1.118143 3.505472 2.804606 2.643955 4.730770 3.389064 3.939872 2.556945 5.530005 5.468044 5.363123 6.786864 6.737063 7.316198 5.179908 6.179251 1.785535 0.000000 5.814139 5.223802 3.360763 2.185725 2.707054 1.108105 3.491024 2.810997 2.147782 3.335696 4.381431 4.621775 3.380767 2.653550 4.976871 4.536208 4.024933 4.796801 7.274177 8.421085 2.460010 3.710026 0.000000 4.671530 4.454921 2.764656 2.179958 2.790748 1.110186 2.759384 3.492307 2.145479 2.798291 4.246445 3.757551 2.671053 3.362099 4.918012 4.034832 4.521097 4.793203 6.067532 7.317781 3.127907 3.825107 1.766951 0.000000 5.679306 4.068729 4.070134 2.186617 3.500736 2.887844 1.095168 2.706279 2.863404 5.125069 6.458639 4.291262 2.794165 3.828988 7.589146 3.714528 4.543230 4.499319 6.235248 7.686943 4.356161 3.739376 3.899746 3.251037 0.000000 4.001502 2.942270 2.803001 2.190906 2.898107 2.729995 1.095336 3.479759 3.329901 3.795311 5.192917 2.859118 3.228520 4.619818 6.312054 4.460497 5.549271 5.488119 4.701014 6.155437 3.886946 3.329982 3.734601 2.493748 1.766633 0.000000 4.595497 2.474060 3.168586 2.188576 2.703281 3.500133 1.099464 2.849664 4.131636 4.539137 5.646171 3.020503 4.328481 5.117470 6.988415 5.418094 6.066145 6.199131 4.958281 6.322246 3.748315 2.519914 4.333430 3.716306 1.772734 1.756390 0.000000 6.417392 4.276477 4.113206 2.194475 2.737417 3.505036 2.761080 1.095401 4.037519 5.246607 6.037348 4.625872 4.896263 4.319846 7.287044 5.816822 5.342522 6.013915 7.114657 8.289636 3.105297 2.422503 3.809586 4.344972 2.999484 3.807062 2.659022 0.000000 7.077215 5.297016 4.714253 2.186031 3.465440 2.800477 2.769479 1.098074 2.696725 5.589716 6.636586 5.426717 3.570334 2.730628 7.674793 4.280114 3.611907 4.301593 7.931326 9.237867 3.751003 3.671134 3.209588 3.809136 2.509614 3.742949 3.243475 1.759144 0.000000 6.801576 5.187495 4.171283 2.201633 2.741695 2.793466 3.483500 1.093128 3.354911 4.857636 5.585584 5.133337 4.584294 3.304235 6.570590 5.504197 4.497389 5.472718 7.879097 9.012097 2.529363 2.987776 2.620553 3.807744 3.737899 4.350228 3.843571 1.770987 1.762715 0.000000 2.587075 3.949000 2.143115 4.117420 3.422198 3.848112 4.489093 5.543096 5.127749 1.114799 2.196771 2.751468 5.491258 6.268031 2.784789 6.842419 7.478804 7.731097 4.388323 5.218594 3.666972 4.244132 3.968038 2.985265 5.402569 3.865825 4.924244 6.045305 6.249944 5.743184 0.000000 4.011410 4.414661 2.121814 3.232480 2.627763 2.720097 4.165700 4.423533 4.101429 1.113953 2.185766 3.383436 4.864795 4.988385 2.743038 6.197127 6.294426 6.814823 5.741629 6.643532 2.444070 3.662682 2.442005 2.213834 4.998904 3.915614 4.757607 5.091977 5.145787 4.367573 1.773007 0.000000 2.929193 4.057349 2.778049 5.206503 3.837281 5.454475 5.778406 6.294110 6.931828 2.185469 1.109656 3.068876 7.574994 7.876427 2.169499 8.966103 9.221734 9.711006 4.457414 4.688423 3.776975 4.181892 5.300050 4.964184 6.846244 5.461451 5.810261 6.484055 7.263151 6.296002 2.552074 3.107304 0.000000 4.212933 4.458727 2.726141 4.508405 3.108402 4.716666 5.494461 5.300963 6.203157 2.183976 1.107287 3.602218 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-0.7560 -8.6449 -8371.3325 -1943.6251 -1123.1175 6.3986 -206.5060 82.3873 -117.8516 -210.4461 -91.9312 -1685.4547 -1767.7848 -518.9658 -117.1668 -75.3291 60.8616 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 0 0 0 0 266.2529999999999 AuxInfo=1/0/N:15,20,7,8,11,19,18,16,17,13,14,10,6,5,9,12,4,3,2,1/E:(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,16.3,19.1/rA:47SO1NCCCCCC3CCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s6;s3;s10;s1s2s3;s9;s9;s11;s13;s14;s16s17;s1;s19;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764175 0.000000 2.771217 2.342874 0.000000 5.102011 3.610139 2.599670 0.000000 4.177896 2.812788 1.488196 1.566942 0.000000 5.475554 4.713860 3.107755 1.572725 2.561635 0.000000 4.946235 3.203455 3.112144 1.548224 2.558361 2.567440 0.000000 6.476171 4.622655 3.879120 1.551652 2.490976 2.569840 2.532669 0.000000 6.739635 5.904311 4.561075 2.625892 3.963941 1.522324 3.143810 3.123793 0.000000 3.015411 3.688194 1.485523 3.536391 2.553428 3.422480 4.292831 4.784589 4.870258 0.000000 3.566484 4.380552 2.532684 4.659101 3.362120 4.692331 5.557155 5.643867 6.174102 1.547203 0.000000 1.897579 1.260925 1.382228 3.439703 2.459903 4.189704 3.370559 4.689536 5.511083 2.514349 3.305645 0.000000 6.909918 6.224630 5.178122 3.479513 4.841541 2.561224 3.378871 4.170289 1.420268 5.537151 6.984137 5.885390 0.000000 8.012286 7.033752 5.637493 3.499721 4.804895 2.561888 4.225702 3.391860 1.420288 5.876940 7.010509 6.687849 2.434853 0.000000 4.555631 5.842531 3.891071 5.823597 4.707322 5.504302 6.795582 6.797929 6.866314 2.556608 1.543515 4.691522 7.661788 7.611610 0.000000 8.263009 7.530173 6.586056 4.737528 6.177901 3.864331 4.549886 5.154340 2.467434 6.929119 8.362750 7.263042 1.413019 2.817778 8.974642 0.000000 9.207571 8.214100 6.954417 4.753111 6.149665 3.865206 5.212280 4.546608 2.468052 7.204471 8.384963 7.929511 2.818710 1.413144 8.931651 2.441914 0.000000 9.323516 8.436507 7.365994 5.268313 6.741369 4.380356 5.351712 5.316283 2.858043 7.664881 8.990753 8.184469 2.450642 2.450191 9.551033 1.414147 1.414174 0.000000 1.895389 2.896144 4.146281 6.136996 5.293369 6.816279 5.608696 7.381147 7.979438 4.779447 5.219768 2.847210 8.008071 9.277083 6.305982 9.289993 10.407223 10.417992 0.000000 2.858765 3.464247 4.831513 6.931564 5.852069 7.763247 6.562958 8.005711 9.036795 5.441709 5.478082 3.580930 9.226463 10.251540 6.581170 10.544898 11.455494 11.593150 1.533972 0.000000 4.806996 3.761052 2.103499 2.193326 1.108304 2.784491 3.511207 2.693974 4.199706 2.587246 3.032386 3.275117 5.294313 4.799319 4.236527 6.590855 6.199519 6.981038 6.081162 6.506305 0.000000 4.381258 2.403423 2.103240 2.179458 1.105093 3.511309 2.774587 2.673566 4.783541 3.369546 3.921430 2.524449 5.599386 5.558700 5.387184 6.883925 6.851406 7.434760 5.142071 5.503304 1.792903 0.000000 5.855825 5.250728 3.335603 2.184038 2.712473 1.109956 3.508754 2.804909 2.156573 3.320844 4.334340 4.613195 3.407172 2.686985 4.985280 4.583309 4.075217 4.855426 7.341205 8.158473 2.471125 3.718971 0.000000 4.716567 4.453385 2.741778 2.176318 2.772717 1.107377 2.772984 3.506575 2.153569 2.854969 4.298992 3.735223 2.690621 3.399003 5.030863 4.076438 4.576671 4.852321 6.155874 7.214042 3.133890 3.779775 1.787280 0.000000 5.918759 4.241283 4.148470 2.195135 3.523968 2.841918 1.104359 2.772342 2.839483 5.211131 6.533163 4.440910 2.815406 3.812637 7.689531 3.760880 4.558638 4.540860 6.530307 7.553562 4.358383 3.764747 3.854695 3.180381 0.000000 4.170421 2.915921 2.838152 2.204540 2.851798 2.801715 1.105180 3.507906 3.460635 3.921607 5.301075 2.890607 3.421230 4.746795 6.476303 4.664021 5.711264 5.681782 4.865000 5.990963 3.861432 3.198929 3.791572 2.550969 1.789616 0.000000 5.017539 2.758038 3.384989 2.196269 2.766987 3.533250 1.103897 2.793744 4.173108 4.763769 5.853318 3.326713 4.430206 5.130413 7.226171 5.517241 6.096215 6.267060 5.358392 6.151156 3.776642 2.526393 4.351951 3.765753 1.794628 1.778941 0.000000 6.574486 4.362617 4.133029 2.199383 2.722015 3.537262 2.774878 1.106235 4.149084 5.241506 5.964370 4.696678 5.059002 4.443193 7.255650 6.017842 5.509643 6.217260 7.237986 7.715651 3.038778 2.431244 3.804383 4.350534 3.112006 3.799506 2.579053 0.000000 7.262332 5.414248 4.757898 2.200327 3.476368 2.837152 2.786408 1.103579 2.808876 5.623492 6.603279 5.524629 3.733475 2.836098 7.684129 4.476657 3.759813 4.492059 8.126161 8.856428 3.721040 3.696419 3.208383 3.838058 2.568980 3.803354 3.158335 1.786035 0.000000 6.895752 5.255358 4.159294 2.214324 2.741658 2.820705 3.512542 1.107822 3.449640 4.805760 5.452752 5.165071 4.712652 3.422153 6.478977 5.667531 4.647537 5.645764 7.960501 8.488848 2.472650 3.035062 2.602609 3.816209 3.800483 4.381730 3.812478 1.791107 1.787347 0.000000 2.544809 3.963175 2.124662 4.204876 3.427205 3.927725 4.678925 5.598807 5.233645 1.105997 2.187718 2.711966 5.651285 6.367321 2.791544 7.017083 7.607309 7.894738 4.421471 5.265155 3.638144 4.206763 3.991902 3.092334 5.543640 4.060599 5.204882 6.080215 6.343822 5.731685 0.000000 4.022041 4.438170 2.104809 3.268358 2.643817 2.744902 4.264424 4.426305 4.126111 1.103771 2.180936 3.362992 4.920732 5.016271 2.786910 6.263574 6.339203 6.879114 5.780822 6.513735 2.447177 3.660340 2.432046 2.271994 5.032615 4.023541 4.919966 5.083536 5.164875 4.319380 1.773004 0.000000 3.022717 4.068968 2.775107 5.196441 3.786450 5.448302 5.878317 6.214769 6.948068 2.172831 1.105688 3.070505 7.658557 7.873532 2.184775 9.062065 9.245144 9.781383 4.487402 4.547325 3.665148 4.101927 5.236230 4.995900 6.922271 5.542686 6.014025 6.376897 7.211054 6.137645 2.530774 3.086174 0.000000 4.349570 4.540089 2.767337 4.474250 3.099203 4.668747 5.556883 5.183289 6.156658 2.179986 1.108234 3.666551 7.136954 6.825422 2.185695 8.491765 8.231082 8.980294 5.840315 5.957751 2.489453 3.543516 4.170434 4.536185 6.522104 5.519557 5.772537 5.435258 6.198513 4.843655 3.097711 2.530232 1.780424 0.000000 6.139575 5.655379 4.774222 3.521267 4.715033 2.761728 3.109230 4.529027 2.177796 5.169805 6.689341 5.294648 1.096843 3.430544 7.403756 2.175294 3.915484 3.441338 7.164547 8.462529 5.325650 5.450167 3.740031 2.493573 2.701262 2.815811 4.148848 5.307410 4.272207 5.180655 5.114575 4.723963 7.251248 6.982839 0.000000 8.186415 7.149105 5.626024 3.557374 4.648181 2.763298 4.598972 3.166218 2.178389 5.800129 6.738454 6.783873 3.431095 1.097316 7.310924 3.915022 2.175168 3.441090 9.509590 10.354122 4.411440 5.375912 2.483360 3.729449 4.368411 5.218390 5.399175 4.212487 2.783712 2.851707 6.441968 4.899924 7.650766 6.403853 4.339867 0.000000 4.283110 6.050744 4.215687 6.298528 5.271233 5.883422 7.094090 7.436296 7.182609 2.826982 2.198213 4.832999 7.801293 8.047715 1.106118 9.099852 9.312457 9.792148 6.057665 6.442428 4.982332 5.979406 5.502978 5.223393 7.969673 6.610763 7.568077 7.921749 8.271994 7.231619 2.608664 3.160068 2.540513 3.110715 7.422188 7.877152 0.000000 5.246060 6.497424 4.718235 6.674303 5.445040 6.461271 7.690046 7.525042 7.842987 3.520784 2.196462 5.424058 8.703007 8.510311 1.104578 10.014599 9.847047 10.538414 6.861164 6.910041 4.879008 5.995483 5.872361 6.067215 8.617956 7.424549 8.032560 7.900816 8.461960 7.122444 3.810266 3.799765 2.536074 2.526053 8.473848 8.117509 1.784663 0.000000 5.304055 6.379416 4.206117 5.706173 4.797092 5.150116 6.819658 6.589973 6.397446 2.822327 2.204306 5.232038 7.266028 7.002874 1.106809 8.506917 8.282482 8.966659 7.122630 7.515563 4.190132 5.612124 4.479938 4.763701 7.611552 6.579762 7.371759 7.181426 7.394380 6.163183 3.148391 2.598973 3.113921 2.560012 7.137261 6.651858 1.787824 1.785559 0.000000 8.604004 7.983694 7.217650 5.538232 6.947680 4.736834 5.106573 6.059449 3.455678 7.578708 9.065744 7.750926 2.176588 3.913795 9.668414 1.096059 3.437237 2.179849 9.516683 10.850389 7.457278 7.619088 5.532799 4.776520 4.275361 5.069414 6.026500 6.849908 5.386628 6.659296 7.535865 6.992669 9.700889 9.285492 2.499980 5.011020 9.692695 10.735927 9.251506 0.000000 10.168570 9.105162 7.808413 5.561887 6.902881 4.738068 6.130741 5.120806 3.456451 8.022649 9.102135 8.837302 3.914762 2.177163 9.597249 3.437314 1.096095 2.179979 11.390126 12.384945 6.833817 7.566662 4.772957 5.524422 5.485558 6.711018 6.948788 6.040958 4.301882 5.061480 8.494240 7.112898 10.003582 8.857767 5.011515 2.500061 10.045650 10.456378 8.881598 4.346377 0.000000 10.352459 9.457277 8.450973 6.331805 7.822027 5.476162 6.338311 6.300843 3.953854 8.746988 10.076606 9.239076 3.444867 3.444543 10.603881 2.182774 2.182722 1.095812 11.404961 12.607985 8.061890 8.487518 5.929724 5.926565 5.456765 6.663876 7.211353 7.156918 5.406835 6.623750 8.946909 7.953937 10.870969 10.067923 4.347054 4.346842 10.825340 11.592016 9.992734 2.515332 2.515379 0.000000 2.419353 3.880320 4.953426 6.915921 6.184340 7.446207 6.298585 8.239262 8.523300 5.420583 5.918840 3.734426 8.403903 9.873777 6.834388 9.632294 10.942193 10.838766 1.102955 2.208163 6.977985 6.131118 8.014855 6.678251 7.138309 5.436381 6.137310 8.163373 8.921576 8.845595 4.864121 6.387860 5.202627 6.657978 7.476154 10.187375 6.419972 7.412085 7.649688 9.752125 11.961268 11.789967 0.000000 2.435640 2.345734 4.052497 5.642520 4.987374 6.461980 4.904654 6.820707 7.523368 4.972284 5.612924 2.691256 7.491173 8.814280 6.834867 8.723703 9.886782 9.851095 1.102269 2.189487 5.904544 4.737548 7.102966 5.895051 5.766393 4.210227 4.545005 6.609967 7.489940 7.514778 4.730365 5.880072 5.009237 6.114816 6.657587 9.098461 6.686250 7.463145 7.552865 8.926306 10.872188 10.811629 1.804728 0.000000 3.840435 4.138910 5.793331 7.716975 6.723398 8.630485 7.195084 8.733878 9.840673 6.500251 6.574597 4.481729 9.952682 11.066440 7.686936 11.225560 12.227106 12.304284 2.176771 1.107427 7.436113 6.276322 9.092592 8.103694 8.128412 6.637678 6.678068 8.356688 9.540586 9.286462 6.311746 7.556525 5.642821 7.016255 9.158126 11.207307 7.534528 7.995709 8.622573 11.469906 13.166810 13.291208 2.554243 2.557233 0.000000 3.080898 2.967696 4.410872 6.412750 5.235828 7.380889 6.168520 7.341012 8.702776 5.154911 5.085029 3.237105 9.033532 9.831325 6.328021 10.370998 11.075265 11.324155 2.179416 1.103199 5.835043 4.750065 7.710727 6.968976 7.199559 5.764132 5.667081 6.965616 8.244669 7.773317 5.206782 6.202607 4.177508 5.376851 8.370879 9.843929 6.376804 6.607290 7.232280 10.769268 11.952357 12.357474 3.115132 2.506739 1.788176 0.000000 3.051958 4.272370 5.220885 7.541434 6.355896 8.241605 7.325987 8.654325 9.574149 5.550880 5.361285 4.123561 9.809564 10.780451 6.267901 11.156385 12.021692 12.197609 2.195594 1.104181 6.878355 6.108805 8.533441 7.632174 8.345099 6.718866 7.009115 8.432580 9.550268 9.036815 5.300553 6.651789 4.338475 5.923337 9.047056 10.839041 6.044676 6.479731 7.279192 11.480955 12.942512 13.229426 2.578129 3.112976 1.791154 1.792852 0.000000 0.5085224 0.1375655 0.1262772 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= 248 248 249 249 249 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 78315 LenC2= 13766 LenP2D= 42248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.10D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 248 248 250 251 251 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1190.37494561877 -1190.26156514135 0.113380477421 -1190.67362828431 -0.412063142965 -1190.64359285155 0.030035432758 -1190.83061979446 -0.187026942908 -1190.88952579159 -0.058905997132 -1190.89103137221 -0.001505580615 -1190.89154165829 -0.000510286082 -1190.89155547657 -0.000013818275 -1190.89192665205 -0.000371175482 -1190.89192579395 0.000000858098 -1190.89192773265 -0.000001938697 -1190.89192791100 -0.000000178353 -1190.89192795564 -0.000000044642 -1190.89192795875 -0.000000003112 -1190.89192795924 -0.000000000491 -1190.89192795932 -0.000000000077 -1190.89192795927 0.000000000056 -1190.89192796 18 1.186481422871e+03 -6.242112516176e+03 2.138253200726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20194870e-01 -6.66724878e-01 -3.07031401e-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 44 45 46 47 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003869038 -0.013351202 -0.031361621 0.001983785 0.038964045 0.064413443 0.009222709 -0.009746078 -0.000010787 -0.006269397 -0.007198866 0.005280974 -0.004228892 0.006306883 0.005968216 -0.005448011 -0.003711486 -0.007042344 -0.002416105 0.006839939 0.004361012 0.004299825 0.004738149 0.001160260 -0.008770619 -0.005959116 -0.002993874 0.002421761 0.002151203 -0.000899543 -0.004160191 0.001495984 0.002499850 0.009221973 -0.034150510 -0.037993189 -0.002234214 0.002835667 -0.001690561 0.000679347 -0.002269631 0.001387436 -0.004255749 -0.005361888 -0.002205923 0.001775085 0.009955627 -0.004748172 0.008627725 -0.005793002 0.004406495 0.008992566 0.003457142 -0.001047744 0.002744599 0.018862283 0.010287667 -0.016448601 0.002123181 0.001780635 -0.000340392 0.000906473 -0.003383893 0.001934424 -0.000030945 -0.007494769 0.000743599 -0.001201723 0.002678941 0.000554829 0.001884727 0.002214133 0.006208793 0.001179587 -0.000168155 -0.002810828 0.000783146 -0.006068470 -0.001058674 -0.000726444 0.002838343 -0.005135355 0.002041499 0.004823491 0.003453505 0.001674200 -0.000608874 0.000005993 -0.009516659 0.000277503 -0.001022966 -0.001496617 0.004993010 -0.005441202 0.002089929 0.003151075 0.002904695 0.001194314 -0.001362787 0.002734942 0.000203836 0.000317755 -0.004246396 0.001824780 -0.002256278 -0.001632587 -0.005440978 0.002084519 -0.001075622 0.003547773 -0.004846822 -0.003600359 -0.004044054 0.000576339 0.006612432 -0.002754973 -0.000508678 0.000996939 0.004327641 -0.002527290 0.004189317 -0.002689733 0.001673414 0.005534849 0.001913974 -0.000828164 -0.001259612 -0.001548721 0.000105372 0.000653472 -0.005578747 -0.005905391 -0.001886304 0.004920014 0.001141047 0.001410268 -0.002804251 0.002166743 -0.000296319 -0.000846373 -0.004634345 0.064413443 0.009344497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1190.90628248405 -1190.90632636909 -0.000043885044 -1190.90645712421 -0.000130755116 -1190.90643256774 0.000024556467 -1190.90645849933 -0.000025931595 -1190.90645978539 -0.000001286056 -1190.90645992744 -0.000000142048 -1190.90645993015 -0.000000002714 -1190.90645993037 -0.000000000216 -1190.90645993036 0.000000000006 -1190.90645993036 0.000000000002 -1190.90645993 11 1.185565534470e+03 -6.200185363367e+03 2.117817734524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.080381 -18.743768 -14.037804 -10.011335 -9.938425 -9.931955 -9.920369 -9.918229 -9.912636 -9.904641 -9.904157 -9.903515 -9.902053 -9.901127 -9.899933 -9.898805 -9.890403 -9.884169 -9.881934 -9.869836 -7.681595 -5.704450 -5.699705 -5.691636 -0.956228 -0.861447 -0.776798 -0.745378 -0.719946 -0.712345 -0.686046 -0.671243 -0.651917 -0.633372 -0.616317 -0.614815 -0.607692 -0.548310 -0.542335 -0.541070 -0.527484 -0.498190 -0.474309 -0.452706 -0.444680 -0.428836 -0.419014 -0.413590 -0.408839 -0.405325 -0.395779 -0.384711 -0.380544 -0.375073 -0.371005 -0.365605 -0.359337 -0.352693 -0.345941 -0.343182 -0.337763 -0.332100 -0.325849 -0.322220 -0.320784 -0.317106 -0.313063 -0.305522 -0.301812 -0.295828 -0.293009 -0.285589 -0.283290 -0.282123 -0.277082 -0.223362 -0.215860 -0.214605 -0.209288 -0.198788 -0.035906 -0.035666 -0.017705 0.003550 0.019984 0.071417 0.077883 0.080435 0.087287 0.094137 0.102133 0.105462 0.109189 0.122778 0.123744 0.125917 0.129494 0.132979 0.137029 0.139938 0.143353 0.144547 0.146042 0.153938 0.158313 0.166712 0.167557 0.171735 0.173748 0.175504 0.177139 0.182055 0.185999 0.190593 0.195316 0.197115 0.201001 0.203938 0.208724 0.217084 0.224983 0.226111 0.237505 0.243457 0.250128 0.256529 0.261363 0.266311 0.269109 0.273878 0.284081 0.286111 0.288838 0.291358 0.302291 0.304597 0.309045 0.311338 0.320003 0.330434 0.331953 0.334243 0.341387 0.346050 0.351701 0.353557 0.363037 0.364806 0.375668 0.381876 0.384492 0.388349 0.398594 0.406331 0.412263 0.413261 0.416134 0.422334 0.432554 0.436944 0.448365 0.457056 0.469565 0.481223 0.485794 0.489301 0.507486 0.516723 0.531276 0.535502 0.542859 0.566185 0.575726 0.587228 0.601810 0.612389 0.616854 0.626044 0.648960 0.654509 0.662429 0.669342 0.687925 0.692349 0.733532 0.741311 0.753531 0.771350 0.787463 0.810873 0.839748 0.853956 0.861694 0.877593 0.904433 0.915928 0.924619 0.930128 0.940879 0.943643 0.964443 0.973955 0.990749 1.000371 1.007783 1.040582 1.042371 1.043715 1.051843 1.062062 1.074086 1.083070 1.094395 1.096630 1.104249 1.117769 1.123997 1.131464 1.137552 1.153470 1.157313 1.174725 1.202549 1.216262 1.220413 1.243034 1.254263 1.257760 1.281135 1.299593 1.326792 1.353900 1.387122 1.416272 1.488696 1.494813 1.530079 1.726534 5.153938 5.168229 5.296685 7.452425 22.339157 22.402790 22.497695 22.511517 22.518348 22.556983 22.560301 22.604304 22.632576 22.639039 22.645303 22.653283 22.657488 22.685309 22.694604 22.710054 22.784665 31.513848 41.565121 191.704101 121.096062 29.117113 22.046538 15.958191 15.958036 15.957472 15.958042 15.960648 15.955484 15.955807 15.955722 15.956344 15.954788 15.954732 15.958211 15.956043 15.957750 15.957667 15.956148 15.955937 18.392459 17.452953 17.460331 17.471754 2.490092 2.033936 1.459057 1.396781 1.701630 1.437282 1.546361 1.599573 1.651046 1.533515 1.552557 1.447903 1.489461 1.415801 1.438750 1.411407 1.494620 1.460162 1.270094 1.122151 1.301641 1.324872 1.099122 1.179107 1.079667 1.184228 1.224877 1.446457 1.224870 1.198345 1.188053 1.166298 1.302707 1.283549 1.205761 1.450062 1.218007 1.353672 1.173265 1.200558 1.187630 1.134758 1.206989 1.246200 1.195658 1.084959 1.341171 1.374702 1.349181 1.318986 1.669929 1.140921 1.596093 1.984726 2.025203 1.864133 1.419712 1.381430 2.191966 2.061580 2.374757 1.250269 1.138358 1.322011 1.314964 1.286366 1.492764 1.125394 1.023553 1.111199 1.158673 1.160549 1.085864 1.197815 1.203575 1.193941 1.197152 1.221201 1.115443 1.346979 1.207180 1.053523 1.187508 1.138781 1.143808 1.171938 1.206979 1.082720 0.991191 1.173287 1.324289 1.138411 1.286412 1.399978 1.331646 1.377819 1.470217 1.536980 1.257165 1.377436 1.274929 1.524488 1.313109 1.257978 1.347162 1.284748 1.349230 1.541998 1.450552 1.393552 1.327822 1.301066 1.529200 1.692347 1.749256 1.350071 1.521111 1.863469 1.734103 1.700772 1.682608 1.703957 1.712056 1.878772 1.639243 1.727515 1.872259 1.765020 1.822632 2.078970 2.215814 1.824475 2.165288 2.424675 2.107597 2.314572 2.381959 2.254004 2.144504 2.205841 2.048214 2.281424 2.024583 2.108771 2.233565 2.133248 2.282652 2.047310 1.772755 2.061645 2.220282 2.295391 2.326088 2.968028 2.418603 2.455428 1.929412 2.054960 2.366606 2.346006 2.595786 2.540858 2.515019 2.437039 2.394415 2.400951 2.664346 2.901514 3.049647 2.811308 2.837782 2.912391 2.988656 2.906526 2.945745 2.998955 2.950673 2.955849 2.985255 3.029602 2.965949 3.018903 2.855278 3.045072 2.646384 2.781372 2.634546 2.634449 2.641351 2.733276 2.712376 2.869579 2.637746 2.658760 2.769866 2.715171 2.580426 2.648524 2.675179 2.648846 2.650560 2.696296 2.671163 2.780070 2.726696 2.808412 2.878166 2.836805 2.972981 2.866540 3.072180 3.662212 3.230066 5.086980 13.879334 13.846200 13.871755 29.762194 57.407969 57.397009 57.411874 57.415005 57.408428 57.406514 57.405685 57.397550 57.379843 57.393129 57.395480 57.396064 57.383592 57.398552 57.378637 57.394504 57.382186 80.071203 105.844025 495.245418 1.185565534470D+03 PT6483.400S 2017-10-25T00:40:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.142542 -0.209035 -0.072841 0.437898 -0.488648 -0.650651 -0.787330 -0.773723 0.497092 -0.395107 -0.348034 -0.097060 -0.403869 -0.412995 -0.691974 -0.249279 -0.250499 -0.246732 -0.608979 -0.639017 0.212461 0.250314 0.198378 0.229443 0.237980 0.214255 0.257568 0.226591 0.248740 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74106 1.22732 0.97819 1.00766 1.07589 0.85509 1.79829 1.79941 1.79719 0.21122 0.21083 0.21149 0.69281 0.71005 0.67706 0.64416 0.63859 0.62753 1.13251 0.85918 0.97037 0.87195 1.18523 1.11867 1.07557 0.40431 0.34403 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.096170 -0.243780 -0.077102 0.380153 -0.462505 -0.618019 -0.741406 -0.743117 0.485283 -0.401862 -0.337761 -0.051791 -0.402714 -0.402294 -0.679546 -0.240949 -0.244261 -0.241823 -0.587481 -0.623377 0.207133 0.253618 0.192849 0.224626 0.232794 0.215518 0.233452 0.219061 0.245276 0.197276 0.240450 0.235589 0.231597 0.196571 0.236091 0.229512 0.217930 0.224117 0.206470 0.224495 0.223753 0.227745 0.245609 0.292028 0.214299 0.250092 0.220231 0.00000 2.00076082e-01 -7.96873250e-01 -2.15245702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5085 -2.0254 -0.5471 2.1588 -125.3965 -124.2314 -134.2137 0.9210 3.7710 -5.3855 2.5507 3.7158 -6.2665 0.9210 3.7710 -5.3855 118.2464 -14.0045 49.7769 24.4003 19.8087 10.5527 32.2333 -6.9530 4.3746 -8.9876 -8512.5277 -1930.2246 -1207.7619 24.5464 -245.2649 106.9228 -138.2737 -285.7389 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266.2529999999999 AuxInfo=1/0/N:15,20,7,8,11,19,18,16,17,13,14,10,6,5,9,12,4,3,2,1/E:(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,16.3,19.1/rA:47SO1NCCCCCC3CCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s6;s3;s10;s1s2s3;s9;s9;s11;s13;s14;s16s17;s1;s19;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000188893 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H27NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.2529999999999 0 1 AuxInfo=1/0/N:15,20,7,8,11,19,18,16,17,13,14,10,6,5,9,12,4,3,2,1/E:(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,16.3,19.1/rA:47SO1NCCCCCC3CCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s6;s3;s10;s1s2s3;s9;s9;s11;s13;s14;s16s17;s1;s19;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17140.inp" -scrdir="/scratch/" chk=000188893-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 000188893 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000255 0.000062 0.111034 0.025270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.171861e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1705.8956338949 262 600 262 80 80 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 47 47 47 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 0 0 0 0 266.2529999999999 AuxInfo=1/0/N:15,20,7,8,11,19,18,16,17,13,14,10,6,5,9,12,4,3,2,1/E:(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,16.3,19.1/rA:47SO1NCCCCCC3CCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s6;s3;s10;s1s2s3;s9;s9;s11;s13;s14;s16s17;s1;s19;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764175 0.000000 2.771218 2.342874 0.000000 5.102011 3.610139 2.599669 0.000000 4.177896 2.812788 1.488196 1.566941 0.000000 5.475554 4.713860 3.107754 1.572724 2.561635 0.000000 4.946236 3.203455 3.112144 1.548225 2.558361 2.567441 0.000000 6.476172 4.622655 3.879120 1.551652 2.490977 2.569840 2.532670 0.000000 6.739636 5.904312 4.561075 2.625893 3.963942 1.522325 3.143811 3.123794 0.000000 3.015412 3.688194 1.485523 3.536391 2.553428 3.422481 4.292832 4.784589 4.870258 0.000000 3.566483 4.380552 2.532684 4.659100 3.362120 4.692331 5.557155 5.643868 6.174103 1.547202 0.000000 1.897580 1.260925 1.382229 3.439704 2.459903 4.189705 3.370559 4.689537 5.511084 2.514350 3.305645 0.000000 6.909918 6.224631 5.178122 3.479513 4.841541 2.561224 3.378872 4.170290 1.420268 5.537151 6.984137 5.885391 0.000000 8.012286 7.033752 5.637492 3.499722 4.804896 2.561889 4.225703 3.391861 1.420288 5.876941 7.010509 6.687850 2.434853 0.000000 4.555630 5.842531 3.891071 5.823597 4.707322 5.504301 6.795582 6.797929 6.866314 2.556607 1.543515 4.691522 7.661788 7.611610 0.000000 8.263009 7.530173 6.586056 4.737528 6.177901 3.864331 4.549886 5.154340 2.467433 6.929119 8.362750 7.263043 1.413019 2.817777 8.974641 0.000000 9.207570 8.214099 6.954417 4.753111 6.149665 3.865206 5.212281 4.546608 2.468051 7.204471 8.384962 7.929511 2.818710 1.413143 8.931650 2.441913 0.000000 9.323516 8.436507 7.365993 5.268312 6.741369 4.380356 5.351712 5.316283 2.858042 7.664881 8.990753 8.184469 2.450642 2.450191 9.551033 1.414147 1.414173 0.000000 1.895388 2.896144 4.146281 6.136996 5.293369 6.816278 5.608695 7.381147 7.979439 4.779447 5.219768 2.847209 8.008071 9.277083 6.305981 9.289993 10.407222 10.417991 0.000000 2.858764 3.464247 4.831513 6.931564 5.852069 7.763246 6.562957 8.005711 9.036795 5.441709 5.478082 3.580929 9.226462 10.251540 6.581169 10.544898 11.455493 11.593149 1.533972 0.000000 4.806996 3.761052 2.103499 2.193326 1.108305 2.784491 3.511207 2.693974 4.199707 2.587246 3.032386 3.275117 5.294313 4.799319 4.236526 6.590855 6.199519 6.981038 6.081162 6.506304 0.000000 4.381257 2.403423 2.103239 2.179458 1.105093 3.511308 2.774586 2.673566 4.783542 3.369545 3.921430 2.524448 5.599386 5.558701 5.387184 6.883924 6.851406 7.434759 5.142071 5.503304 1.792903 0.000000 5.855825 5.250729 3.335603 2.184038 2.712473 1.109956 3.508755 2.804909 2.156573 3.320844 4.334341 4.613195 3.407172 2.686985 4.985280 4.583309 4.075216 4.855426 7.341205 8.158472 2.471125 3.718971 0.000000 4.716567 4.453385 2.741777 2.176317 2.772717 1.107377 2.772984 3.506575 2.153570 2.854970 4.298992 3.735223 2.690620 3.399003 5.030863 4.076438 4.576670 4.852321 6.155873 7.214041 3.133890 3.779774 1.787281 0.000000 5.918760 4.241283 4.148470 2.195136 3.523968 2.841918 1.104360 2.772342 2.839484 5.211132 6.533163 4.440911 2.815406 3.812637 7.689531 3.760880 4.558638 4.540860 6.530307 7.553562 4.358383 3.764748 3.854695 3.180381 0.000000 4.170421 2.915921 2.838151 2.204539 2.851797 2.801715 1.105180 3.507906 3.460635 3.921608 5.301075 2.890608 3.421230 4.746794 6.476303 4.664021 5.711264 5.681781 4.865000 5.990963 3.861432 3.198928 3.791571 2.550969 1.789616 0.000000 5.017538 2.758038 3.384988 2.196270 2.766987 3.533250 1.103896 2.793744 4.173109 4.763768 5.853318 3.326713 4.430207 5.130413 7.226170 5.517241 6.096215 6.267060 5.358391 6.151156 3.776642 2.526393 4.351951 3.765752 1.794629 1.778940 0.000000 6.574486 4.362616 4.133028 2.199383 2.722014 3.537262 2.774878 1.106234 4.149085 5.241505 5.964370 4.696678 5.059002 4.443194 7.255649 6.017842 5.509643 6.217260 7.237985 7.715650 3.038778 2.431244 3.804382 4.350534 3.112006 3.799505 2.579053 0.000000 7.262333 5.414248 4.757898 2.200328 3.476369 2.837152 2.786408 1.103580 2.808877 5.623493 6.603280 5.524630 3.733475 2.836098 7.684129 4.476657 3.759813 4.492058 8.126161 8.856428 3.721040 3.696420 3.208383 3.838058 2.568980 3.803354 3.158336 1.786036 0.000000 6.895752 5.255358 4.159294 2.214323 2.741658 2.820704 3.512542 1.107821 3.449640 4.805760 5.452752 5.165071 4.712652 3.422153 6.478977 5.667531 4.647537 5.645763 7.960501 8.488848 2.472650 3.035062 2.602608 3.816209 3.800483 4.381730 3.812478 1.791108 1.787348 0.000000 2.544809 3.963175 2.124662 4.204876 3.427206 3.927725 4.678925 5.598808 5.233645 1.105998 2.187718 2.711966 5.651285 6.367321 2.791544 7.017084 7.607309 7.894738 4.421470 5.265154 3.638144 4.206763 3.991903 3.092334 5.543640 4.060599 5.204882 6.080215 6.343823 5.731684 0.000000 4.022041 4.438170 2.104809 3.268357 2.643817 2.744902 4.264424 4.426305 4.126112 1.103771 2.180937 3.362992 4.920732 5.016271 2.786910 6.263574 6.339203 6.879114 5.780822 6.513734 2.447177 3.660340 2.432046 2.271994 5.032615 4.023540 4.919966 5.083536 5.164875 4.319380 1.773004 0.000000 3.022717 4.068968 2.775108 5.196441 3.786450 5.448302 5.878317 6.214769 6.948069 2.172830 1.105688 3.070505 7.658557 7.873533 2.184774 9.062065 9.245143 9.781383 4.487402 4.547325 3.665148 4.101926 5.236230 4.995900 6.922272 5.542686 6.014025 6.376897 7.211055 6.137645 2.530774 3.086174 0.000000 4.349569 4.540089 2.767337 4.474250 3.099203 4.668746 5.556883 5.183289 6.156658 2.179985 1.108234 3.666550 7.136954 6.825422 2.185694 8.491764 8.231082 8.980293 5.840314 5.957751 2.489452 3.543515 4.170434 4.536185 6.522105 5.519556 5.772536 5.435258 6.198513 4.843654 3.097711 2.530232 1.780423 0.000000 6.139575 5.655379 4.774222 3.521268 4.715033 2.761728 3.109230 4.529028 2.177796 5.169805 6.689341 5.294649 1.096843 3.430544 7.403756 2.175294 3.915484 3.441339 7.164547 8.462528 5.325650 5.450167 3.740031 2.493573 2.701262 2.815811 4.148848 5.307410 4.272207 5.180655 5.114575 4.723962 7.251248 6.982839 0.000000 8.186415 7.149105 5.626023 3.557373 4.648181 2.763297 4.598972 3.166218 2.178389 5.800129 6.738453 6.783873 3.431095 1.097317 7.310924 3.915022 2.175168 3.441090 9.509589 10.354122 4.411439 5.375912 2.483360 3.729449 4.368411 5.218389 5.399175 4.212487 2.783712 2.851706 6.441968 4.899925 7.650766 6.403853 4.339867 0.000000 4.283109 6.050744 4.215687 6.298528 5.271233 5.883422 7.094090 7.436296 7.182609 2.826981 2.198214 4.832998 7.801292 8.047715 1.106119 9.099852 9.312456 9.792147 6.057665 6.442427 4.982332 5.979406 5.502978 5.223392 7.969673 6.610762 7.568076 7.921749 8.271995 7.231618 2.608663 3.160068 2.540512 3.110715 7.422187 7.877152 0.000000 5.246060 6.497425 4.718235 6.674303 5.445041 6.461271 7.690046 7.525042 7.842988 3.520783 2.196462 5.424058 8.703007 8.510312 1.104579 10.014599 9.847047 10.538414 6.861164 6.910040 4.879008 5.995483 5.872361 6.067216 8.617957 7.424549 8.032560 7.900816 8.461961 7.122444 3.810266 3.799765 2.536074 2.526054 8.473848 8.117509 1.784663 0.000000 5.304055 6.379416 4.206116 5.706172 4.797092 5.150115 6.819658 6.589972 6.397446 2.822327 2.204306 5.232038 7.266028 7.002873 1.106810 8.506917 8.282481 8.966659 7.122630 7.515563 4.190131 5.612123 4.479938 4.763701 7.611551 6.579761 7.371758 7.181425 7.394380 6.163182 3.148390 2.598972 3.113921 2.560011 7.137261 6.651857 1.787825 1.785559 0.000000 8.604004 7.983694 7.217650 5.538232 6.947679 4.736835 5.106574 6.059450 3.455677 7.578708 9.065744 7.750926 2.176587 3.913795 9.668414 1.096060 3.437237 2.179850 9.516682 10.850388 7.457277 7.619088 5.532799 4.776520 4.275361 5.069414 6.026500 6.849908 5.386628 6.659295 7.535865 6.992669 9.700888 9.285492 2.499980 5.011020 9.692695 10.735927 9.251505 0.000000 10.168570 9.105163 7.808413 5.561888 6.902881 4.738069 6.130742 5.120806 3.456451 8.022650 9.102135 8.837303 3.914763 2.177164 9.597249 3.437314 1.096096 2.179979 11.390126 12.384945 6.833818 7.566662 4.772958 5.524423 5.485558 6.711018 6.948789 6.040959 4.301882 5.061480 8.494241 7.112899 10.003583 8.857767 5.011516 2.500062 10.045650 10.456378 8.881598 4.346378 0.000000 10.352459 9.457277 8.450973 6.331805 7.822027 5.476162 6.338311 6.300843 3.953853 8.746988 10.076606 9.239076 3.444867 3.444543 10.603881 2.182773 2.182723 1.095812 11.404960 12.607985 8.061890 8.487518 5.929724 5.926565 5.456764 6.663875 7.211353 7.156919 5.406835 6.623750 8.946909 7.953937 10.870969 10.067923 4.347054 4.346842 10.825339 11.592016 9.992734 2.515332 2.515380 0.000000 2.419353 3.880320 4.953426 6.915921 6.184340 7.446207 6.298585 8.239262 8.523301 5.420583 5.918839 3.734425 8.403903 9.873777 6.834388 9.632294 10.942193 10.838766 1.102954 2.208162 6.977985 6.131117 8.014855 6.678251 7.138310 5.436381 6.137309 8.163373 8.921576 8.845594 4.864121 6.387859 5.202627 6.657977 7.476154 10.187375 6.419971 7.412085 7.649688 9.752125 11.961269 11.789967 0.000000 2.435640 2.345734 4.052497 5.642520 4.987374 6.461980 4.904654 6.820707 7.523368 4.972284 5.612923 2.691256 7.491173 8.814280 6.834866 8.723703 9.886782 9.851095 1.102268 2.189486 5.904544 4.737547 7.102966 5.895051 5.766393 4.210227 4.545004 6.609967 7.489940 7.514778 4.730365 5.880071 5.009237 6.114815 6.657587 9.098461 6.686250 7.463144 7.552865 8.926306 10.872188 10.811629 1.804728 0.000000 3.840435 4.138909 5.793331 7.716974 6.723398 8.630485 7.195083 8.733877 9.840673 6.500251 6.574597 4.481728 9.952682 11.066440 7.686936 11.225560 12.227105 12.304284 2.176771 1.107427 7.436113 6.276321 9.092592 8.103694 8.128411 6.637677 6.678067 8.356688 9.540585 9.286462 6.311746 7.556525 5.642821 7.016255 9.158125 11.207306 7.534527 7.995709 8.622573 11.469905 13.166810 13.291208 2.554242 2.557233 0.000000 3.080899 2.967695 4.410872 6.412749 5.235827 7.380889 6.168520 7.341012 8.702777 5.154911 5.085029 3.237105 9.033532 9.831325 6.328021 10.370998 11.075265 11.324155 2.179416 1.103199 5.835043 4.750064 7.710727 6.968976 7.199559 5.764132 5.667080 6.965615 8.244669 7.773317 5.206782 6.202606 4.177509 5.376851 8.370879 9.843928 6.376804 6.607290 7.232280 10.769267 11.952358 12.357474 3.115132 2.506738 1.788176 0.000000 3.051958 4.272371 5.220885 7.541434 6.355896 8.241605 7.325987 8.654326 9.574149 5.550880 5.361285 4.123561 9.809564 10.780451 6.267900 11.156384 12.021692 12.197609 2.195594 1.104181 6.878355 6.108804 8.533441 7.632173 8.345099 6.718866 7.009115 8.432580 9.550269 9.036815 5.300552 6.651789 4.338476 5.923337 9.047055 10.839041 6.044675 6.479731 7.279192 11.480955 12.942513 13.229425 2.578128 3.112975 1.791154 1.792853 0.000000 C17H27NOS 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 0 0 0 0 266.2529999999999 AuxInfo=1/0/N:15,20,7,8,11,19,18,16,17,13,14,10,6,5,9,12,4,3,2,1/E:(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,16.3,19.1/rA:47SO1NCCCCCC3CCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s6;s3;s10;s1s2s3;s9;s9;s11;s13;s14;s16s17;s1;s19;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5085224 0.1375655 0.1262772 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= 15931 NPrTT= 78315 LenC2= 13766 LenP2D= 42248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.10D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 251 251 251 251 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1190.40145947009 -1190.12043359256 0.281025877537 -1190.64157670852 -0.521143115963 -1190.59550775329 0.046068955226 -1190.84708885335 -0.251581100057 -1190.90117738518 -0.054088531832 -1190.90568543359 -0.004508048411 -1190.90649971805 -0.000814284456 -1190.90650825640 -0.000008538350 -1190.90643077891 0.000077477488 -1190.90642804332 0.000002735596 -1190.90643167756 -0.000003634249 -1190.90643161890 0.000000058667 -1190.90643175223 -0.000000133335 -1190.90643176219 -0.000000009954 -1190.90643176241 -0.000000000221 -1190.90643176239 0.000000000021 -1190.90643176245 -0.000000000064 -1190.90643176 18 1.185565693520e+03 -6.200185540721e+03 2.117817781544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 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= 34453 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631157. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.40D+02 7.77D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.26D+02 3.07D+00. 141 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 2.43D-01 4.57D-02. 141 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 6.54D-05 6.54D-04. 67 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 7.91D-09 1.08D-05. 3 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 5.62D-13 5.98D-08. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 3.33D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 636 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.459 -13.004 192.288 -8.399 14.150 173.701 409.549 -27.396 344.426 -29.024 27.301 331.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4738.300S 2017-10-25T01:00:03.000+02:00 -88.08036 -18.74377 -14.03780 -10.01133 -9.93843 -9.93195 -9.92037 -9.91823 -9.91265 -9.90464 -9.90417 -9.90352 -9.90206 -9.90114 -9.89993 -9.89881 -9.89040 -9.88417 -9.88193 -9.86983 -7.68158 -5.70444 -5.69969 -5.69162 -0.95623 -0.86144 -0.77680 -0.74538 -0.71994 -0.71234 -0.68605 -0.67125 -0.65192 -0.63337 -0.61632 -0.61482 -0.60769 -0.54831 -0.54234 -0.54107 -0.52749 -0.49819 -0.47431 -0.45271 -0.44468 -0.42883 -0.41902 -0.41359 -0.40884 -0.40533 -0.39578 -0.38471 -0.38054 -0.37507 -0.37101 -0.36561 -0.35934 -0.35269 -0.34594 -0.34318 -0.33776 -0.33210 -0.32585 -0.32222 -0.32078 -0.31711 -0.31306 -0.30552 -0.30181 -0.29583 -0.29301 -0.28559 -0.28329 -0.28212 -0.27708 -0.22337 -0.21586 -0.21460 -0.20929 -0.19878 -0.03592 -0.03567 -0.01771 0.00356 0.01999 0.07141 0.07788 0.08043 0.08728 0.09413 0.10213 0.10544 0.10920 0.12278 0.12375 0.12592 0.12950 0.13299 0.13703 0.13994 0.14336 0.14455 0.14606 0.15394 0.15831 0.16671 0.16756 0.17174 0.17374 0.17550 0.17713 0.18206 0.18600 0.19060 0.19532 0.19711 0.20100 0.20394 0.20872 0.21709 0.22499 0.22611 0.23750 0.24345 0.25013 0.25652 0.26136 0.26631 0.26912 0.27388 0.28408 0.28611 0.28884 0.29132 0.30229 0.30460 0.30904 0.31134 0.31998 0.33043 0.33194 0.33426 0.34140 0.34605 0.35171 0.35356 0.36303 0.36482 0.37568 0.38190 0.38450 0.38836 0.39860 0.40633 0.41225 0.41326 0.41611 0.42237 0.43257 0.43695 0.44836 0.45707 0.46955 0.48124 0.48580 0.48927 0.50747 0.51673 0.53128 0.53548 0.54287 0.56621 0.57566 0.58724 0.60181 0.61237 0.61684 0.62604 0.64897 0.65450 0.66238 0.66928 0.68792 0.69234 0.73353 0.74133 0.75353 0.77137 0.78746 0.81087 0.83976 0.85396 0.86169 0.87759 0.90442 0.91593 0.92461 0.93011 0.94087 0.94365 0.96445 0.97394 0.99076 1.00038 1.00776 1.04056 1.04237 1.04370 1.05184 1.06206 1.07408 1.08308 1.09440 1.09662 1.10424 1.11778 1.12400 1.13147 1.13756 1.15347 1.15731 1.17473 1.20255 1.21626 1.22041 1.24304 1.25425 1.25773 1.28114 1.29960 1.32679 1.35391 1.38713 1.41628 1.48869 1.49481 1.53009 1.72652 5.15392 5.16824 5.29666 7.45244 22.33915 22.40279 22.49769 22.51152 22.51835 22.55697 22.56029 22.60431 22.63258 22.63903 22.64530 22.65328 22.65749 22.68530 22.69460 22.71005 22.78465 31.51386 41.56512 191.70412 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 44 45 46 47 S O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.096124 -0.243803 -0.076876 0.379772 -0.462622 -0.617470 -0.741193 -0.743039 0.485040 -0.402052 -0.337765 -0.051805 -0.402711 -0.402255 -0.679535 -0.240907 -0.244150 -0.241831 -0.587378 -0.623434 0.207143 0.253656 0.192741 0.224549 0.232753 0.215470 0.233422 0.219074 0.245270 0.197253 0.240488 0.235613 0.231619 0.196589 0.236085 0.229477 0.217923 0.224106 0.206465 0.224481 0.223716 0.227735 0.245595 0.292009 0.214307 0.250106 0.220244 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O N C C C C C C C C C C C C C C C C C 0.096124 -0.243803 -0.076876 0.379772 -0.001822 -0.200180 -0.059548 -0.081441 0.485040 0.074049 0.090443 -0.051805 -0.166626 -0.172778 -0.031041 -0.016426 -0.020434 -0.014096 -0.049774 0.061223 0.00000 -2.13934018e-01 8.21817006e-01 -1.65704477e-02 2.72458613e+02 -1.30040201e+01 1.92287516e+02 -8.39872180e+00 1.41501910e+01 1.73701002e+02 -6.4266 -0.0014 -0.0009 0.0003 2.7901 6.4200 19.2240 25.1492 32.6805 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0700 24.7714 32.6412 42.2321 48.7940 55.6387 61.7895 81.6882 96.0468 102.4298 114.6488 163.0203 188.3482 211.1582 216.3048 224.0333 245.9092 253.7161 265.4664 269.2690 277.1027 292.8259 304.2549 344.0223 370.8228 385.7517 401.1805 406.4430 409.3309 442.7959 468.9005 495.5911 545.0503 603.1140 618.4824 618.9309 640.6699 683.8214 704.3694 713.4006 748.5860 753.3999 775.1340 820.7115 852.6636 854.0574 873.5165 886.8610 895.2717 902.3993 917.2123 939.1706 950.6996 974.1987 983.0587 986.0856 990.4307 993.4389 1020.1482 1027.3551 1048.0061 1058.8575 1069.2746 1071.2596 1096.7627 1107.7370 1122.6725 1148.9084 1171.0599 1186.6419 1194.3688 1205.9245 1217.6392 1226.7147 1254.1755 1257.9814 1280.6779 1287.3315 1297.5072 1301.4127 1313.7669 1327.9695 1351.7070 1359.7893 1376.6100 1380.9866 1383.7187 1389.6721 1391.6773 1399.8823 1428.5349 1438.6154 1441.3655 1460.3613 1464.9891 1467.4283 1471.6042 1472.9383 1477.6338 1479.1660 1479.5652 1481.8354 1486.0199 1488.7811 1491.4845 1590.8518 1613.2642 1618.9701 2959.7195 2967.6582 2975.4677 2980.8925 2982.0448 2984.9555 2986.0956 3006.5963 3027.5714 3032.5533 3039.0628 3054.7333 3060.2623 3065.2719 3073.8502 3078.9488 3080.4171 3080.7586 3083.5419 3090.0450 3091.9547 3114.8616 3118.3959 3119.3405 3132.8415 3143.4740 3161.8763 4.3329 3.6002 2.7102 3.9217 3.7969 3.5327 4.5905 3.5639 2.2630 2.6195 5.0680 3.8836 2.1140 1.2793 1.5387 1.4983 3.1098 2.1757 1.0847 1.9512 2.1473 2.9129 3.0582 3.3050 3.2336 2.6572 2.0244 2.6063 3.0368 2.8766 4.4897 2.9760 4.6620 5.5637 6.2327 5.4816 6.0043 4.3479 2.3869 1.9789 1.0975 1.1879 2.2339 3.6126 1.2775 2.3560 1.3016 1.9141 1.9002 1.8264 1.4690 1.3804 2.6930 1.3868 1.7542 1.7204 5.7737 1.3675 1.4396 2.1678 2.9924 1.3325 2.2920 1.6502 1.8793 2.1726 1.6582 1.8501 1.0537 1.1340 2.0940 2.3715 2.7385 2.3184 1.2145 1.7653 1.2830 1.2792 1.3758 1.3490 1.4409 1.2834 1.3048 1.3609 1.6386 1.4448 4.1081 1.2102 1.2079 1.2065 1.1018 1.9196 1.1524 1.0608 1.0408 1.0713 1.0708 1.0724 1.0651 1.0459 1.0468 1.9209 1.1770 1.0815 1.0623 5.9620 6.1871 8.0307 1.0593 1.0384 1.0361 1.0375 1.0565 1.0544 1.0470 1.0615 1.1002 1.0592 1.0977 1.0998 1.1000 1.1007 1.0960 1.0994 1.0991 1.1027 1.0982 1.0995 1.1013 1.0864 1.1059 1.0864 1.0914 1.0960 1.1015 0.0009 0.0013 0.0017 0.0041 0.0053 0.0064 0.0103 0.0140 0.0123 0.0162 0.0392 0.0608 0.0442 0.0336 0.0424 0.0443 0.1108 0.0825 0.0450 0.0834 0.0971 0.1472 0.1668 0.2305 0.2620 0.2330 0.1920 0.2537 0.2998 0.3323 0.5816 0.4307 0.8160 1.1924 1.4047 1.2372 1.4521 1.1979 0.6977 0.5934 0.3624 0.3973 0.7908 1.4337 0.5472 1.0125 0.5852 0.8870 0.8973 0.8763 0.7281 0.7174 1.4341 0.7755 0.9988 0.9856 3.3370 0.7952 0.8827 1.3481 1.9364 0.8802 1.5440 1.1157 1.3319 1.5707 1.2314 1.4389 0.8514 0.9408 1.7599 2.0320 2.3922 2.0556 1.1256 1.6459 1.2398 1.2490 1.3647 1.3462 1.4652 1.3335 1.4046 1.4826 1.8296 1.6234 4.6344 1.3770 1.3783 1.3930 1.3248 2.3407 1.4106 1.3329 1.3161 1.3592 1.3663 1.3709 1.3701 1.3482 1.3501 2.4851 1.5313 1.4123 1.3924 8.8900 9.4875 12.4017 5.4674 5.3880 5.4043 5.4318 5.5352 5.5351 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