Gaussian 09 GINC-KIMIK2030 CBGUSER 000299168 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:12,13,8,9,16,17,18,19,6,7,10,11,15,20,14,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s3s5;s1s5;s3;s3;s1s2;s14;s15;s15;s16;s17;s4s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2767.inp" -scrdir="/scratch/" chk=000299168.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 000299168 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 11 14 14 10 12 13 20 43 44 6 7 10 11 8 21 22 9 23 24 9 25 26 27 28 29 30 31 32 33 34 35 36 37 38 15 16 17 18 39 19 40 20 41 20 42 1.4644 1.3786 1.2136 1.5008 1.4932 1.493 1.3987 1.0064 1.0066 1.5516 1.5514 1.5503 1.5429 1.5389 1.1035 1.1023 1.5372 1.1039 1.1015 1.5416 1.1016 1.1048 1.1033 1.102 1.1121 1.1093 1.1053 1.1043 1.099 1.1054 1.1012 1.1019 1.1017 1.0994 1.4719 1.4087 1.4063 1.3876 1.0953 1.3884 1.0946 1.4172 1.0861 1.417 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 10 12 20 20 43 6 6 6 7 7 10 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 3 3 3 5 5 29 1 1 1 5 5 31 3 3 3 33 33 34 3 3 3 36 36 37 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 4 4 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 12 13 13 43 44 44 7 10 11 10 11 11 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 5 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 2 15 15 16 17 17 18 39 39 19 40 40 20 41 41 20 42 42 18 19 19 118.3916 111.1403 111.3223 110.2464 118.9355 118.9107 114.5183 104.4198 110.445 110.5504 112.2165 108.4088 110.6269 106.4605 111.629 110.9661 111.1261 110.4 106.3248 106.6693 109.9292 111.8985 110.6542 112.4616 105.2784 107.3463 110.9928 110.3228 111.3251 110.5664 106.3268 107.0902 110.8307 110.9856 110.5349 111.2311 106.2221 109.3358 112.4179 111.5779 108.3683 109.0736 105.9409 109.6991 101.7841 109.7764 112.0554 112.0978 110.9392 114.9812 108.946 108.674 108.2601 108.4104 107.3093 108.8492 108.9436 115.0754 106.9777 108.1709 108.5285 121.4527 110.6951 127.8513 118.3013 121.9358 119.7629 120.5657 119.0299 120.4043 120.5839 119.1399 120.276 119.4378 120.1413 120.417 119.4431 120.1835 120.3696 119.8494 119.8776 120.2043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 14 14 14 11 11 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 43 43 44 44 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 2 2 14 14 17 17 14 14 16 16 15 15 39 39 15 15 40 40 16 16 41 41 17 17 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 14 14 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 31 32 2 15 5 29 30 5 29 30 33 34 35 33 34 35 36 37 38 36 37 38 18 19 18 19 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 3 29 30 3 29 30 3 29 30 1 31 32 1 31 32 1 31 32 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 16 17 16 17 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 4 19 4 19 4 18 4 18 103.6191 -137.5565 -19.978 0.7242 -179.5936 -109.7766 10.6225 129.4804 126.9097 -112.6912 6.1666 -67.7691 53.9263 170.5463 56.1588 177.8542 -65.5259 -176.6766 -60.3563 61.7527 59.5009 175.8211 -62.0699 165.3159 -17.6902 17.4286 -165.5775 27.3519 148.7811 -92.8108 148.1828 -90.3879 28.0202 -89.0471 32.3822 150.7903 -27.5036 92.5109 -150.8844 -147.1477 -27.1332 89.4715 90.3734 -149.6121 -33.0074 -173.7484 63.4069 -51.4914 -57.6868 179.4685 64.5702 63.5262 -59.3186 -174.2168 -74.6834 173.0383 47.5412 171.4214 59.1431 -66.3539 47.9806 -64.2977 170.2053 -17.0714 -138.9369 103.469 -138.8208 99.3137 -18.2804 103.4563 -18.4092 -136.0033 17.304 -103.335 138.8852 -102.242 137.119 19.3392 140.334 19.695 -98.0848 -0.1299 120.697 -121.5565 121.5279 -117.6453 0.1013 -120.5159 0.311 118.0575 -178.4922 1.5353 1.1644 -178.8081 179.778 -0.0755 -0.2489 179.8977 -179.7609 0.105 0.267 -179.8671 0.3521 179.6318 -179.7966 -0.5169 -0.3877 -179.6823 179.7479 0.4532 176.5104 -0.4735 -2.7673 -179.7512 -176.4919 0.4912 2.8014 179.7845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12463 LenP2D= 39404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.01D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00293 0.00302 0.00448 0.00474 0.00495 0.00634 0.00800 0.00941 0.01136 0.01656 0.01709 0.01723 0.01825 0.01910 0.01938 0.02019 0.02027 0.02049 0.02084 0.02099 0.02146 0.02147 0.02236 0.04047 0.04113 0.04192 0.04553 0.04851 0.04919 0.05055 0.05393 0.05401 0.05489 0.05564 0.05695 0.05889 0.06376 0.06808 0.06826 0.07111 0.07164 0.07175 0.07210 0.07239 0.07311 0.07822 0.08967 0.09284 0.09572 0.11236 0.11535 0.12383 0.13089 0.13957 0.15888 0.15937 0.15966 0.15992 0.16000 0.16000 0.16002 0.16004 0.16027 0.16070 0.16109 0.16156 0.17171 0.18941 0.19262 0.20459 0.22002 0.22749 0.23223 0.23729 0.24130 0.24833 0.24994 0.25045 0.25620 0.25874 0.26235 0.27223 0.27603 0.28083 0.28735 0.28923 0.30563 0.31475 0.32387 0.32588 0.32913 0.33113 0.33150 0.33181 0.33211 0.33286 0.33349 0.33362 0.33389 0.33445 0.33470 0.33504 0.33515 0.33544 0.33752 0.33804 0.33936 0.34168 0.34211 0.34432 0.35227 0.35298 0.35754 0.38713 0.40184 0.41091 0.43568 0.43829 0.45508 0.45885 0.46552 0.46606 0.48446 0.51980 0.88877 RFO step: Lambda=-2.75068780D-08. 1 2 0.00057059 0.00000018 0.00000016 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D115 D116 D117 D118 2.82208 2.65415 2.38283 2.80827 2.78697 2.78426 2.62826 1.92001 1.92004 2.93851 2.94843 2.93906 2.91851 2.93799 2.08713 2.09668 2.94834 2.09409 2.08925 2.96316 2.08772 2.08627 2.08872 2.08813 2.09262 2.10654 2.08420 2.08460 2.11704 2.08666 2.09022 2.08990 2.08421 2.11773 2.79883 2.68679 2.68647 2.64874 2.06963 2.65114 2.06675 2.69991 2.07258 2.69966 2.07282 2.05104 1.99506 1.99946 1.96872 2.11042 2.10972 2.06304 1.77434 1.94750 1.95722 1.98588 1.88279 1.91272 1.83937 1.96733 1.89338 1.96472 1.92779 1.87090 1.84553 1.89241 1.96380 1.91724 1.97204 1.87180 1.84339 1.94923 1.91333 1.95533 1.92914 1.87398 1.84797 1.93685 1.93607 1.92826 1.95362 1.86252 1.99154 1.89956 1.93413 1.88061 1.89180 1.86106 1.94070 1.82859 1.89181 1.89828 1.95532 1.94541 1.98469 1.91175 1.91345 1.88854 1.87897 1.88361 1.91519 1.92240 1.97896 1.88051 1.88071 1.88302 2.14589 1.95467 2.18262 2.06884 2.14275 2.07160 2.11194 2.06406 2.10718 2.10861 2.07573 2.09884 2.09970 2.09607 2.08742 2.10211 2.09515 2.08592 2.10542 2.10535 2.07241 1.90414 -2.33135 -0.25252 -0.01213 3.12503 -2.18739 -0.08656 1.95463 1.78549 -2.39686 -0.35567 -1.18830 0.92693 2.99072 1.13657 -3.03138 -0.96760 -2.98430 -0.91685 1.19509 0.97615 3.04360 -1.12764 3.14050 -0.00057 0.00173 -3.13934 0.68010 2.82944 -1.38471 2.80298 -1.33086 0.73817 -1.32675 0.82260 2.89163 -0.64106 1.41423 -2.80157 -2.73710 -0.68181 1.38557 1.42006 -2.80783 -0.74045 3.13138 1.01999 -0.98771 -1.15648 3.01531 1.00761 0.95287 -1.15853 3.11696 -1.10969 -3.11451 1.01029 -3.04932 1.22905 -0.92935 1.06318 -0.94163 -3.10002 -0.46438 -2.59415 1.61429 -2.61539 1.53803 -0.53672 1.57719 -0.55257 -2.62732 0.36459 -1.72824 2.48763 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0.00004 -0.00001 -0.00001 0.00004 -0.00004 -0.00002 -0.00005 0.00006 -0.00003 -0.00001 0.00004 0.00000 0.00005 -0.00006 -0.00004 0.00005 0.00001 -0.00001 -0.00007 -0.00007 0.00009 0.00001 0.00004 -0.00001 -0.00004 0.00005 -0.00004 0.00004 0.00001 -0.00001 0.00004 0.00006 -0.00005 -0.00003 -0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00053 0.00046 0.00046 0.00006 -0.00004 -0.00011 -0.00006 -0.00013 -0.00013 -0.00007 -0.00014 -0.00026 -0.00021 -0.00021 -0.00027 -0.00021 -0.00022 0.00009 0.00012 0.00012 0.00011 0.00014 0.00014 -0.00067 -0.00071 0.00060 0.00057 0.00001 0.00003 0.00005 -0.00005 -0.00003 -0.00001 -0.00006 -0.00004 -0.00003 -0.00003 -0.00006 -0.00002 -0.00005 -0.00009 -0.00004 -0.00002 -0.00005 -0.00001 0.00062 0.00063 0.00061 0.00059 0.00059 0.00057 0.00062 0.00063 0.00061 -0.00047 -0.00036 -0.00038 -0.00047 -0.00036 -0.00038 -0.00043 -0.00032 -0.00034 -0.00002 -0.00009 -0.00005 -0.00005 -0.00011 -0.00008 -0.00003 -0.00009 -0.00006 0.00002 0.00003 0.00001 0.00009 0.00010 0.00008 0.00007 0.00008 0.00006 0.00001 0.00004 0.00006 0.00004 0.00008 0.00009 0.00002 0.00005 0.00007 -0.00012 -0.00017 -0.00022 -0.00027 -0.00002 0.00001 0.00003 0.00005 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00005 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00005 -0.00002 0.00004 0.00001 0.00006 0.00003 -0.00003 -0.00007 -0.00001 -0.00002 -0.00005 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00005 -0.00002 0.00002 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00017 0.00000 0.00000 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00005 -0.00010 0.00008 -0.00008 0.00000 0.00003 0.00002 0.00001 -0.00004 -0.00002 0.00006 -0.00008 0.00004 -0.00001 -0.00004 0.00003 0.00005 -0.00001 -0.00004 0.00003 -0.00002 -0.00002 -0.00003 0.00005 -0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00006 -0.00003 0.00002 -0.00004 -0.00013 0.00009 0.00002 0.00006 -0.00001 -0.00004 0.00006 -0.00003 0.00004 0.00000 -0.00002 0.00006 0.00006 -0.00006 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00060 0.00053 0.00050 0.00013 0.00011 -0.00056 -0.00049 -0.00049 -0.00065 -0.00059 -0.00058 -0.00027 -0.00021 -0.00022 -0.00021 -0.00015 -0.00016 0.00018 0.00021 0.00021 0.00012 0.00015 0.00015 -0.00040 -0.00040 0.00033 0.00033 -0.00011 -0.00009 -0.00008 -0.00020 -0.00018 -0.00017 -0.00024 -0.00021 -0.00020 0.00011 0.00009 0.00010 0.00010 0.00008 0.00009 0.00021 0.00019 0.00020 0.00072 0.00068 0.00064 0.00070 0.00066 0.00062 0.00068 0.00064 0.00060 -0.00032 -0.00016 -0.00019 -0.00041 -0.00025 -0.00028 -0.00029 -0.00013 -0.00016 0.00004 -0.00003 0.00003 0.00000 -0.00007 -0.00001 0.00005 -0.00002 0.00003 -0.00009 -0.00009 -0.00010 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00004 0.00007 0.00008 0.00008 0.00012 0.00012 0.00006 0.00010 0.00011 -0.00013 -0.00016 -0.00015 -0.00018 -0.00001 0.00001 0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00003 2.82205 2.65408 2.38282 2.80825 2.78692 2.78424 2.62827 1.92003 1.92006 2.93854 2.94844 2.93904 2.91851 2.93794 2.08712 2.09670 2.94829 2.09410 2.08926 2.96317 2.08774 2.08628 2.08873 2.08813 2.09263 2.10655 2.08419 2.08464 2.11702 2.08669 2.09023 2.08990 2.08421 2.11771 2.79887 2.68679 2.68647 2.64873 2.06963 2.65112 2.06677 2.69990 2.07259 2.69965 2.07283 2.05087 1.99506 1.99945 1.96878 2.11044 2.10972 2.06302 1.77435 1.94754 1.95727 1.98578 1.88287 1.91264 1.83936 1.96736 1.89340 1.96473 1.92775 1.87088 1.84559 1.89233 1.96385 1.91723 1.97199 1.87184 1.84344 1.94922 1.91329 1.95536 1.92912 1.87396 1.84794 1.93690 1.93604 1.92825 1.95364 1.86252 1.99152 1.89957 1.93410 1.88067 1.89177 1.86108 1.94066 1.82847 1.89190 1.89830 1.95538 1.94539 1.98465 1.91181 1.91342 1.88858 1.87897 1.88359 1.91525 1.92245 1.97890 1.88049 1.88069 1.88302 2.14587 1.95467 2.18264 2.06883 2.14277 2.07159 2.11195 2.06407 2.10716 2.10861 2.07573 2.09884 2.09969 2.09607 2.08742 2.10211 2.09515 2.08593 2.10542 2.10535 2.07242 1.90475 -2.33082 -0.25202 -0.01200 3.12514 -2.18795 -0.08705 1.95414 1.78484 -2.39744 -0.35625 -1.18857 0.92673 2.99050 1.13636 -3.03153 -0.96776 -2.98412 -0.91664 1.19530 0.97627 3.04375 -1.12750 3.14010 -0.00098 0.00207 -3.13901 0.67998 2.82935 -1.38479 2.80278 -1.33104 0.73800 -1.32698 0.82239 2.89143 -0.64095 1.41432 -2.80147 -2.73700 -0.68173 1.38566 1.42027 -2.80764 -0.74025 3.13210 1.02066 -0.98707 -1.15578 3.01597 1.00823 0.95355 -1.15789 3.11756 -1.11001 -3.11466 1.01009 -3.04974 1.22880 -0.92963 1.06289 -0.94176 -3.10019 -0.46434 -2.59418 1.61431 -2.61539 1.53796 -0.53673 1.57724 -0.55260 -2.62729 0.36450 -1.72833 2.48753 -1.67401 2.51634 0.44901 2.51989 0.42705 -1.64027 0.05983 2.15832 -2.05183 2.18572 -1.99898 0.07405 -2.00829 0.09020 2.16323 3.13201 -0.01070 -0.01415 3.12633 3.14111 0.00040 0.00059 -3.14013 -3.13998 -0.00253 0.00049 3.13795 -0.00117 3.14152 3.13952 -0.00097 -0.00098 3.13955 -3.13838 0.00215 -3.14041 0.00068 0.00009 3.14117 3.14148 0.00039 0.00094 -3.14015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.002093 0.000571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.923971e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 11 14 14 10 12 13 20 43 44 6 7 10 11 8 21 22 9 23 24 9 25 26 27 28 29 30 31 32 33 34 35 36 37 38 15 16 17 18 39 19 40 20 41 20 42 1.4934 1.4045 1.2609 1.4861 1.4748 1.4734 1.3908 1.016 1.016 1.555 1.5602 1.5553 1.5444 1.5547 1.1045 1.1095 1.5602 1.1081 1.1056 1.568 1.1048 1.104 1.1053 1.105 1.1074 1.1147 1.1029 1.1031 1.1203 1.1042 1.1061 1.1059 1.1029 1.1207 1.4811 1.4218 1.4216 1.4017 1.0952 1.4029 1.0937 1.4287 1.0968 1.4286 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 10 12 20 20 43 6 6 6 7 7 10 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 3 3 3 5 5 29 1 1 1 5 5 31 3 3 3 33 33 34 3 3 3 36 36 37 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 4 4 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 12 13 13 43 44 44 7 10 11 10 11 11 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 5 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 2 15 15 16 17 17 18 39 39 19 40 40 20 41 41 20 42 42 18 19 19 117.516 114.3084 114.5604 112.7993 120.9184 120.878 118.2034 101.662 111.5837 112.1404 113.7824 107.876 109.5907 105.3879 112.7194 108.4826 112.5703 110.4544 107.1948 105.7412 108.4273 112.5177 109.8497 112.9894 107.2464 105.6185 111.6828 109.6255 112.032 110.5318 107.3713 105.8806 110.9733 110.9287 110.4812 111.934 106.7147 114.1068 108.8367 110.8176 107.7512 108.3922 106.6311 111.1941 104.7706 108.3927 108.7634 112.0315 111.4637 113.7144 109.5353 109.6328 108.2053 107.6569 107.923 109.7325 110.1453 113.3859 107.7455 107.7567 107.8893 122.9506 111.9941 125.0548 118.5358 122.7703 118.6938 121.0055 118.262 120.7325 120.8142 118.9307 120.2547 120.3038 120.0959 119.6003 120.4421 120.0432 119.5147 120.6317 120.6277 118.7406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 14 14 14 11 11 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 43 43 44 44 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 2 2 14 14 17 17 14 14 16 16 15 15 39 39 15 15 40 40 16 16 41 41 17 17 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 14 14 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 31 32 2 15 5 29 30 5 29 30 33 34 35 33 34 35 36 37 38 36 37 38 18 19 18 19 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 3 29 30 3 29 30 3 29 30 1 31 32 1 31 32 1 31 32 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 16 17 16 17 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 4 19 4 19 4 18 4 109.0995 -133.5764 -14.4683 -0.6949 179.051 -125.3282 -4.9593 111.992 102.3012 -137.3299 -20.3786 -68.0846 53.1094 171.3556 65.1205 -173.6856 -55.4393 -170.988 -52.5317 68.4738 55.9292 174.3855 -64.6091 179.9374 -0.0328 0.0993 -179.871 38.9666 162.1151 -79.3382 160.5989 -76.2526 42.2941 -76.017 47.1315 165.6782 -36.7301 81.0296 -160.5182 -156.8246 -39.0649 79.3874 81.3634 -160.8769 -42.4247 179.4149 58.4409 -56.5919 -66.2615 172.7644 57.7316 54.5954 -66.3787 178.5885 -63.5806 -178.448 57.8851 -174.7134 70.4192 -53.2476 60.9159 -53.9515 -177.6183 -26.607 -148.6338 92.4918 -149.8506 88.1226 -30.7517 90.3666 -31.6602 -150.5345 20.8897 -99.0211 142.5304 -95.9128 144.1764 25.728 144.3804 24.4696 -93.9788 3.4261 123.6586 -117.566 125.2279 -114.5396 4.2358 -115.0701 5.1623 123.9377 179.4583 -0.6038 -0.8022 179.1357 179.9728 0.0221 0.0324 -179.9183 -179.9087 -0.1456 0.029 179.7922 -0.0663 179.9956 179.8832 -0.0549 -0.0561 179.8847 -179.8161 0.1247 -179.9321 0.0387 0.0063 179.9771 179.9929 0.0221 0.0517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:12,13,8,9,16,17,18,19,6,7,10,11,15,20,14,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s3s5;s1s5;s3;s3;s1s2;s14;s15;s15;s16;s17;s4s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262603 0.000000 3.380209 5.411926 0.000000 6.317716 6.464961 8.608092 0.000000 2.459305 3.596434 2.489334 8.428588 0.000000 3.100929 3.321655 3.862201 8.411636 1.551579 0.000000 3.803156 4.735328 2.971698 9.951434 1.551401 2.452165 0.000000 4.181834 3.898293 4.873408 9.683010 2.475644 1.538915 2.476346 0.000000 4.531827 4.728122 4.465010 10.560873 2.477488 2.481817 1.537191 1.541596 0.000000 2.828093 4.524168 1.500821 8.071956 1.550329 2.547825 2.574724 3.785317 3.798456 0.000000 1.464395 2.720002 2.996597 7.776790 1.542895 2.543346 2.509815 3.254450 3.238526 2.543492 0.000000 3.245762 5.496093 1.493194 7.669444 3.460410 4.775171 4.240325 5.935332 5.674990 2.469525 3.404868 0.000000 4.839763 6.819199 1.493029 9.683621 3.613394 4.811939 3.710085 5.726338 5.187024 2.472073 4.411694 2.449848 0.000000 1.378618 1.213584 4.703283 5.669325 3.373450 3.431943 4.723340 4.390763 5.089099 3.923570 2.442322 4.549848 6.128226 0.000000 2.345458 2.414811 5.401552 4.198148 4.539533 4.576637 5.994716 5.702278 6.476000 4.689252 3.719865 4.910485 6.756826 1.471870 0.000000 3.647019 2.898281 6.780329 3.697688 5.706264 5.468711 7.134376 6.454785 7.406554 5.967186 4.905343 6.313067 8.120947 2.473265 1.408736 0.000000 2.704856 3.659680 5.058594 3.698575 4.870703 5.184994 6.348433 6.489096 7.109437 4.585179 4.164480 4.255337 6.299439 2.516697 1.406270 2.434950 0.000000 4.773645 4.284275 7.684574 2.436871 6.887120 6.678283 8.364123 7.753475 8.720852 6.937557 6.131473 7.037114 8.952861 3.756586 2.428575 1.387579 2.812571 0.000000 4.093099 4.837208 6.204161 2.437016 6.206725 6.446629 7.699162 7.783087 8.468425 5.781152 5.551717 5.251799 7.325103 3.786077 2.427385 2.812158 1.388430 2.457068 0.000000 4.954030 5.090418 7.438308 1.398726 7.104201 7.105204 8.616172 8.347105 9.198048 6.859510 6.406084 6.585934 8.603028 4.271974 2.800595 2.422189 2.422783 1.417249 1.417015 0.000000 2.722759 2.461787 4.403107 7.527039 2.210704 1.103473 3.382802 2.193174 3.353613 3.071145 2.624119 5.023678 5.506307 2.639208 3.709737 4.458165 4.495354 5.679277 5.709487 6.217991 0.000000 3.830149 4.197437 4.027234 8.616353 2.201463 1.102309 2.984727 2.183106 3.101269 2.591842 3.454108 5.011485 4.704981 4.178861 5.106020 5.969149 5.559401 7.060043 6.714731 7.390002 1.765372 0.000000 4.558531 5.665069 2.894054 10.492875 2.189254 2.970942 1.103866 3.089681 2.185985 2.608693 3.416554 4.343309 3.173092 5.551525 6.714323 7.892367 6.920020 9.057657 8.217057 9.205279 4.011320 3.120016 0.000000 3.967370 5.066156 2.981910 10.240397 2.212461 3.391503 1.101543 3.366045 2.206861 3.093855 2.584214 4.109679 3.754851 5.004031 6.277598 7.470389 6.564460 8.695040 7.923691 8.899180 4.183108 4.025039 1.752926 0.000000 5.138123 4.743429 5.610619 10.303386 3.348368 2.190052 3.243394 1.101566 2.196606 4.437908 4.306391 6.752820 6.277575 5.265737 6.484304 7.138627 7.271958 8.390926 8.506453 9.011748 2.809739 2.341133 3.571741 4.211654 0.000000 4.222725 3.384587 5.572097 9.528108 3.096112 2.183995 3.231659 1.104802 2.189457 4.520736 3.389958 6.470680 6.582849 4.147436 5.499909 6.083051 6.478185 7.427632 7.758188 8.177928 2.343427 3.000407 4.028790 3.916835 1.765865 0.000000 4.738879 4.716681 5.034860 10.843429 3.101204 3.236431 2.187774 2.187909 1.103275 4.539937 3.371569 6.113675 5.875042 5.214663 6.668140 7.542322 7.396497 8.898758 8.775120 9.454772 3.895969 4.036813 3.011378 2.376404 2.920515 2.316717 0.000000 5.570659 5.777374 5.067222 11.539031 3.349750 3.248001 2.188734 2.195718 1.101954 4.453811 4.288197 6.403188 5.518465 6.146983 7.507251 8.426232 8.105032 9.727064 9.448427 10.192485 4.203309 3.583410 2.346897 2.815069 2.341244 2.923632 1.763743 0.000000 2.440584 4.163144 2.182254 7.010304 2.174141 2.796581 3.520692 4.252642 4.579580 1.112094 2.760138 2.500129 3.191326 3.375012 3.859193 5.119404 3.637525 5.981525 4.763423 5.831990 2.927717 2.794726 3.678976 4.033746 4.891476 4.840770 5.272957 5.319982 0.000000 3.832070 5.285534 2.169723 8.705973 2.181325 2.709412 2.848854 3.860350 3.925185 1.109340 3.497217 3.289400 2.481211 4.783758 5.506093 6.699990 5.405700 7.631302 6.514245 7.551144 3.402623 2.315032 2.500197 3.571379 4.255385 4.766395 4.846821 4.342960 1.773426 0.000000 2.006817 3.591011 2.711059 8.141749 2.209755 3.518232 2.767938 4.134036 3.758598 2.852353 1.105320 2.945242 4.120329 3.174983 4.279133 5.539255 4.482014 6.680862 5.826628 6.806812 3.710791 4.346025 3.582939 2.408269 5.188703 4.313133 3.766685 4.735328 3.191352 3.877314 0.000000 2.111473 2.306239 4.042644 8.149540 2.209524 2.723159 2.828339 2.973667 3.034845 3.514334 1.104323 4.486814 5.407619 2.529764 3.969143 4.934625 4.714117 6.258940 6.085645 6.753212 2.675982 3.791534 3.885962 2.883086 4.065997 2.774301 2.876817 4.134619 3.729791 4.351474 1.820361 0.000000 3.768278 5.974404 2.196221 7.246312 4.114399 5.227643 5.038261 6.535419 6.442079 2.852999 4.203168 1.098966 2.742433 4.929158 5.013356 6.363851 4.131057 6.912300 4.913034 6.289530 5.393820 5.280787 5.027594 5.058804 7.262843 7.108171 6.982768 7.134199 2.576147 3.462471 3.915297 5.296888 0.000000 2.351986 4.607837 2.126843 6.930807 3.271258 4.513621 4.261981 5.673188 5.549917 2.656565 2.779433 1.105436 3.404934 3.617657 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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 1.13230 0.85935 0.93956 0.89965 1.01198 1.19747 1.24296 0.19518 0.36368 0.45657 1.13242 0.85925 0.96783 0.84157 1.27839 1.08704 1.05413 0.41984 0.21950 0.37895 1.15951 0.83078 0.83975 0.76682 0.93658 0.94236 1.09556 0.08438 0.14040 0.29958 1.15909 0.83129 0.82069 0.76473 0.96408 0.98233 1.19877 0.19862 0.18579 0.54614 1.17440 0.81392 0.73360 0.45306 0.85729 0.87109 0.84436 -0.06897 -0.10282 -0.07939 1.17427 0.81410 0.72113 0.66302 0.92009 0.85577 0.89449 0.21901 0.09439 0.17090 1.17429 0.81413 0.72387 0.65293 0.86664 0.87369 0.92514 0.13969 0.10548 0.22584 1.17429 0.81424 0.72494 0.60694 0.87198 0.89468 0.89679 0.13748 0.15565 0.18259 1.17429 0.81423 0.72460 0.60683 0.89991 0.86134 0.90278 0.18044 0.09648 0.21402 1.17436 0.81406 0.72857 0.70330 0.93728 0.82779 0.85685 0.26566 0.05106 0.14863 1.17442 0.81399 0.74518 0.66606 0.69630 0.97684 0.91534 0.05247 0.25835 0.15130 1.17429 0.81427 0.73381 0.70351 0.85334 0.90377 0.92311 0.15578 0.19264 0.21581 1.17431 0.81429 0.73661 0.68759 0.86491 0.89522 0.91565 0.15410 0.18677 0.21347 1.17450 0.81382 0.80486 0.18131 0.88342 0.85356 0.76155 0.07961 0.10831 0.15548 1.17424 0.81391 0.74772 0.45524 0.89255 0.91896 0.83844 -0.04645 -0.23463 0.21981 1.17439 0.81398 0.75516 0.54848 0.91148 0.95754 0.74652 0.05032 0.17943 0.21269 1.17438 0.81391 0.75547 0.55383 0.93847 0.92942 0.74830 0.10737 0.08422 0.21287 1.17428 0.81413 0.74498 0.52830 0.93177 0.89930 0.82228 0.17839 0.05172 0.25815 1.17428 0.81412 0.74485 0.52143 0.90380 0.92708 0.82266 0.06930 0.16798 0.25960 1.17446 0.81408 0.77365 0.30860 0.84924 0.93736 0.76779 -0.05278 -0.17191 0.14713 0.51586 0.23310 0.51819 0.27579 0.51768 0.27793 0.51634 0.25498 0.51806 0.27206 0.51612 0.24151 0.51808 0.25663 0.51801 0.26655 0.51268 0.25593 0.51534 0.27065 0.51429 0.24768 0.51023 0.23601 0.51691 0.29126 0.51262 0.22080 0.51588 0.26102 0.51517 0.26245 0.51575 0.25734 0.51675 0.28420 0.51170 0.22399 0.51319 0.22298 0.51889 0.24987 0.51925 0.25076 0.50319 0.19867 0.50304 0.19826 3.2787 -3.3412 -1.1778 4.8271 -86.3133 -118.0718 -124.3735 -6.4146 -0.8410 0.2598 23.2729 -8.4856 -14.7873 -6.4146 -0.8410 0.2598 313.9765 -47.5879 54.4538 52.0318 -38.9426 -21.6323 5.2222 0.5645 6.0371 0.7223 -5615.4630 -2230.0040 -514.1948 -39.8772 35.1487 140.3932 -56.3698 205.7723 -58.2358 -1390.9042 -1365.6237 -460.2776 16.5435 23.2435 62.2489 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 0 252.18339999999984 AuxInfo=1/0/N:12,13,8,9,16,17,18,19,6,7,10,11,15,20,14,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s3s5;s1s5;s3;s3;s1s2;s14;s15;s15;s16;s17;s4s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342903 0.000000 3.508672 5.607200 0.000000 6.418708 6.506797 9.098518 0.000000 2.506597 3.749310 2.552516 8.639145 0.000000 3.059315 3.544673 3.915309 8.447790 1.554995 0.000000 3.851151 4.685186 3.179834 10.131484 1.560241 2.415202 0.000000 3.910763 3.575109 5.001515 9.330100 2.473492 1.554715 2.496358 0.000000 4.377370 4.386879 4.660490 10.393575 2.487842 2.487683 1.560193 1.568038 0.000000 2.982009 4.841786 1.486073 8.586600 1.555283 2.572202 2.609673 3.857198 3.876318 0.000000 1.493378 2.793063 2.975408 7.901172 1.544409 2.571651 2.509756 3.123700 3.129264 2.532760 0.000000 3.713807 6.030616 1.474801 8.406975 3.670528 4.902499 4.568119 6.128687 5.974308 2.487536 3.715115 0.000000 4.922304 6.890885 1.473366 10.532451 3.477784 4.776142 3.521758 5.707127 5.079208 2.489857 4.161891 2.455581 0.000000 1.404518 1.260938 4.894898 5.726110 3.477379 3.502245 4.718098 4.042670 4.817548 4.207741 2.478085 5.078780 6.288172 0.000000 2.392567 2.434921 5.703317 4.245815 4.671210 4.602630 6.050323 5.325387 6.230793 5.062617 3.780900 5.541033 7.160996 1.481077 0.000000 3.704790 2.892693 7.096792 3.726252 5.845876 5.534568 7.145654 6.032876 7.083507 6.375343 4.967385 6.961163 8.543825 2.495390 1.421789 0.000000 2.778658 3.716341 5.452436 3.728442 5.038075 5.172537 6.525680 6.184669 6.998878 4.991836 4.270229 4.947198 6.914285 2.548317 1.421619 2.446100 0.000000 4.849927 4.293851 8.067456 2.449604 7.049870 6.728381 8.423304 7.336710 8.431428 7.391593 6.217012 7.732686 9.530588 3.793782 2.457486 1.401654 2.826739 0.000000 4.181568 4.889575 6.659395 2.449439 6.393064 6.433108 7.902173 7.463475 8.360888 6.231813 5.672828 5.974021 8.094553 3.828666 2.456117 2.823236 1.402925 2.458666 0.000000 5.060574 5.141963 7.896420 1.390815 7.305053 7.138259 8.777441 7.990730 9.021367 7.348757 6.533899 7.322335 9.350145 4.335377 2.855000 2.454964 2.457645 1.428730 1.428596 0.000000 2.687849 3.014084 4.344117 7.426309 2.228107 1.104463 3.407591 2.226005 3.427541 2.991740 2.770100 5.048737 5.413733 2.838733 3.728406 4.582327 4.332834 5.716967 5.518630 6.137197 0.000000 3.949309 4.602948 4.094838 9.008231 2.177826 1.109516 2.790163 2.203134 2.995445 2.663118 3.502121 5.115404 4.727973 4.475882 5.424815 6.354276 5.832875 7.451862 7.011146 7.761014 1.781961 0.000000 4.659266 5.640065 3.278534 10.784679 2.180685 2.806271 1.108143 3.046421 2.199160 2.692087 3.445586 4.732644 3.235875 5.593587 6.839342 7.962974 7.194926 9.190306 8.530811 9.463705 3.867342 2.733050 0.000000 4.106286 5.057997 3.106456 10.517340 2.231120 3.402276 1.105585 3.415795 2.236940 3.057722 2.650976 4.463670 3.302982 5.067763 6.416744 7.557855 6.842551 8.839822 8.234022 9.159625 4.294761 3.856115 1.782349 0.000000 4.892869 4.387334 5.859169 9.904620 3.401934 2.215146 3.298307 1.104775 2.231356 4.620567 4.206504 7.009329 6.448404 4.913778 6.085854 6.659159 6.961870 7.908897 8.167640 8.609518 2.778901 2.417287 3.571682 4.276347 0.000000 3.695001 2.744693 5.515184 8.809807 2.988570 2.188369 3.210976 1.104007 2.211759 4.449117 3.100494 6.504188 6.388812 3.484274 4.782270 5.320858 5.831693 6.665519 7.082710 7.463709 2.412149 3.065214 3.968892 3.938186 1.779793 0.000000 4.486121 4.193056 5.130445 10.497072 3.076770 3.265798 2.211424 2.212080 1.105302 4.544929 3.194950 6.371817 5.612071 4.795437 6.266666 7.042454 7.144757 8.430211 8.516970 9.109676 4.035253 3.969087 3.055271 2.426852 2.935109 2.343842 0.000000 5.451049 5.413287 5.363980 11.401972 3.381776 3.235739 2.210621 2.230285 1.104989 4.594068 4.200428 6.757377 5.531563 5.886831 7.279805 8.094009 8.041015 9.434011 9.389272 10.040219 4.232939 3.436423 2.376504 2.818366 2.396417 2.985000 1.773478 0.000000 2.647114 4.623636 2.120692 7.605864 2.166877 2.771759 3.535429 4.240311 4.601254 1.107368 2.794863 2.470655 3.315350 3.785812 4.362518 5.677647 4.118444 6.569663 5.273773 6.415918 2.766960 2.890122 3.702798 4.034072 4.968437 4.682447 5.237423 5.391008 0.000000 3.996062 5.661971 2.151399 9.331188 2.180731 2.769653 2.824369 4.030377 4.041701 1.114734 3.491859 3.183997 2.546945 5.115078 5.943127 7.196133 5.865641 8.184339 7.037497 8.133209 3.337533 2.400779 2.463511 3.433332 4.573538 4.826781 4.897859 4.526328 1.781993 0.000000 2.070371 3.652003 2.541600 8.317422 2.167353 3.514057 2.812743 4.065721 3.733089 2.701147 1.102914 3.187624 3.666675 3.223898 4.374038 5.630769 4.640114 6.806369 6.008411 6.986941 3.794111 4.315950 3.678870 2.534485 5.149763 4.104202 3.693987 4.733866 3.091451 3.721488 0.000000 2.118170 2.309642 3.992786 8.205697 2.209123 2.833274 2.715352 2.817642 2.790342 3.512197 1.103122 4.789594 5.051446 2.514754 3.972561 4.932808 4.766411 6.278792 6.148514 6.817343 3.044513 3.883897 3.787770 2.822833 3.909409 2.503191 2.536880 3.886703 3.810212 4.357315 1.823093 0.000000 4.438509 6.753310 2.181524 8.506194 4.301235 5.329727 5.248270 6.690725 6.657634 2.878567 4.585112 1.120290 2.820662 5.738061 6.030474 7.423194 5.271942 8.070540 6.138755 7.523306 5.416092 5.343431 5.231638 5.284166 7.468160 7.147122 7.182094 7.370900 2.659222 3.272823 4.208271 5.684424 0.000000 2.940092 5.278122 2.117409 7.362805 3.613500 4.726522 4.759879 5.957842 5.998030 2.693678 3.318648 1.104213 3.401419 4.225171 4.540988 5.954023 3.890907 6.683477 4.924558 6.264264 4.659169 5.108094 5.124441 4.721439 6.882823 6.163315 6.309189 6.898762 2.341638 3.598160 2.897146 4.370869 1.802026 0.000000 4.424732 6.700506 2.120064 9.005522 4.463299 5.822190 5.147806 6.928054 6.591304 3.428112 4.323563 1.106097 2.677398 5.779791 6.244450 7.655090 5.624913 8.405459 6.599360 7.958758 6.024055 6.086773 5.334716 4.815994 7.855190 7.268115 6.872640 7.356715 3.549450 4.099134 3.557037 5.322051 1.797278 1.787306 0.000000 5.464537 7.471452 2.119944 10.993344 4.305659 5.715377 4.255360 6.559355 5.798653 3.429769 4.704958 2.682214 1.105925 6.851763 7.699879 9.099376 7.394228 10.063598 8.544848 9.834692 6.327582 5.767891 4.081437 3.775616 7.362232 7.162478 6.178887 6.260352 4.175113 3.633796 3.983229 5.551710 3.143102 3.664158 2.426362 0.000000 5.165331 6.864073 2.122862 11.112305 3.279867 4.505505 2.861630 5.197963 4.368227 2.702157 4.143557 3.406140 1.102919 6.450037 7.489922 8.818226 7.437887 9.906548 8.694665 9.871297 5.322906 4.423445 2.410742 2.626123 5.872566 5.962979 4.929786 4.669643 3.728347 2.582710 3.761186 4.865340 3.840267 4.222195 3.666078 1.784106 0.000000 5.591389 7.612107 2.176559 10.813983 4.121120 5.203266 4.263981 6.266901 5.778759 2.880148 4.992722 2.811691 1.120652 6.940133 7.692036 9.072084 7.323500 9.976328 8.409582 9.697934 5.795420 4.934669 3.764470 4.236035 6.888842 7.033609 6.444209 6.138351 3.532712 2.581894 4.619818 5.931405 2.718471 3.832357 3.126958 1.798576 1.797673 0.000000 4.047089 2.550480 7.527540 4.621099 5.965875 5.524240 7.112998 5.740112 6.818774 6.734355 5.080306 7.576890 8.932672 2.669192 2.166929 1.095201 3.430937 2.175559 3.918236 3.453212 4.630268 6.403998 7.980925 7.543208 6.301920 4.890276 6.683617 7.788811 6.164846 7.526038 5.832300 4.812440 8.115713 6.621379 8.270888 9.511183 9.081443 9.522908 0.000000 2.414981 4.026466 4.503155 4.616242 4.490831 4.877158 5.980516 6.031514 6.675564 4.200994 3.811483 3.882155 5.947948 2.767399 2.172878 3.434198 1.093678 3.920357 2.170363 3.450669 4.195998 5.468564 6.578688 6.232909 6.867931 5.842006 6.885846 7.704091 3.328269 5.101948 4.016063 4.519220 4.199103 2.825053 4.561140 6.392068 6.553370 6.333584 4.327201 0.000000 5.827270 4.953522 9.116261 2.690124 7.965060 7.534049 9.287918 8.011159 9.163687 8.394717 7.132887 8.820553 10.575009 4.664998 3.449956 2.170082 3.923501 1.096762 3.453874 2.189101 6.510534 8.257250 10.072456 9.726348 8.504289 7.264947 9.118334 10.136754 7.591476 9.161298 7.762239 7.085922 9.161066 7.773661 9.491664 11.120342 10.911405 11.029001 2.511316 5.017115 0.000000 4.822712 5.852707 6.806911 2.688474 6.913518 7.063116 8.437714 8.217668 9.049676 6.515965 6.278045 5.920146 8.182143 4.716239 3.448911 3.920125 2.170768 3.453435 1.096891 2.188156 6.200877 7.542978 8.985891 8.733503 8.929073 7.935716 9.261551 10.064222 5.515139 7.278701 6.490355 6.881383 5.936239 4.920965 6.482570 8.575642 8.893200 8.399678 5.015116 2.503137 4.361999 0.000000 6.831530 7.211348 9.211874 1.016028 9.013799 8.911230 10.535688 9.908827 10.925488 8.791618 8.324710 8.384106 10.608586 6.316088 4.846625 4.552154 4.058982 3.374648 2.664787 2.102103 7.917364 9.407542 11.134025 10.896488 10.504227 9.467247 11.076047 11.934281 7.773772 9.512991 8.657602 8.737608 8.384333 7.372192 8.939466 11.029515 11.270554 10.820484 5.515180 4.776871 3.703458 2.469953 0.000000 7.137497 6.936617 9.977842 1.016040 9.354366 9.064356 10.817878 9.841206 10.963516 9.407071 8.595411 9.347813 11.422965 6.300643 4.846621 4.056917 4.554363 2.664293 3.374246 2.101705 8.016392 9.644716 11.499922 11.227586 10.362695 9.249612 11.028430 11.958968 8.444676 10.142683 9.066196 8.802534 9.474112 8.295919 9.956113 11.903076 11.958433 11.726296 4.783433 5.511169 2.471109 3.701794 1.743677 0.000000 0.5608254 0.1712448 0.1395279 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= 240 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12333 LenP2D= 38886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.97D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.455323614563 -882.601682513342 -0.146358898779 -882.743015890335 -0.141333376993 -881.629305797655 1.113710092680 -882.743378901307 -1.114073103652 -882.871375260105 -0.127996358799 -882.872083859873 -0.000708599768 -882.872495468715 -0.000411608842 -882.872550112495 -0.000054643780 -882.872553864412 -0.000003751916 -882.872554100706 -0.000000236294 -882.872554313988 -0.000000213282 -882.872554376878 -0.000000062890 -882.872554589761 -0.000000212884 -882.872554618835 -0.000000029074 -882.872554619179 -0.000000000344 -882.872554619264 -0.000000000085 -882.872554619288 -0.000000000025 -882.872554619 18 8.791507388307e+02 -5.260656464209e+03 1.897118149617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28994433e+00 -1.31454457e+00 -4.63379783e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000231505 -0.014952785 -0.000028333 -0.003577875 0.069797938 0.008161931 0.007604732 -0.014366591 -0.017211540 -0.004848521 0.002369521 0.006678064 -0.000149905 -0.000460215 -0.004850478 0.006483707 0.000436645 -0.002263050 -0.002795076 -0.006443576 0.000837293 0.004086844 0.012530069 -0.002198938 -0.008279440 0.005659344 0.005805160 -0.000367125 0.004977662 0.008868972 -0.006422409 -0.006034954 0.005316000 -0.005940298 0.009959790 0.014523380 -0.003984565 0.008047216 0.014972126 0.012993341 -0.049021018 -0.007063598 -0.004303920 0.007864939 0.001987121 -0.002106151 0.010080251 0.002193006 -0.009491249 -0.007919288 0.002224688 0.002167925 -0.001864702 -0.000955343 0.002884238 0.000641608 -0.000802981 0.012861638 -0.005653243 -0.008067847 -0.000518326 -0.000156572 -0.001095533 -0.002453766 -0.003561247 -0.002293113 0.000048044 -0.000756240 -0.002865248 0.000377038 -0.001358235 0.001546145 -0.000394038 0.001746478 -0.001930639 0.000216696 0.000186554 0.000133298 0.000145143 0.000830839 0.001509359 -0.002396535 0.000401910 0.000031871 -0.001370999 -0.003233976 0.001223294 -0.002748782 -0.000578996 0.002913341 -0.007058620 0.003399900 -0.001259232 -0.000661369 -0.000009004 -0.000364735 0.003050098 -0.005157650 -0.010223213 -0.001074244 -0.001664513 -0.001608058 -0.000854140 -0.003379853 0.001544885 -0.000326630 -0.002449358 0.001464711 -0.001289979 0.000884061 -0.001471178 0.005376512 -0.004070176 -0.008764298 -0.001207304 -0.000192962 0.000360516 0.001164327 0.000874406 -0.000043243 0.006013674 0.003006912 -0.001434198 0.001651829 -0.006803938 -0.001376518 -0.000652046 -0.012153571 -0.001912107 0.008379031 0.008546620 -0.002211741 0.069797938 0.009213420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.888626445718 -882.888638941112 -0.000012495394 -882.888638918988 0.000000022123 -882.888638985842 -0.000000066853 -882.888638992733 -0.000000006891 -882.888638996266 -0.000000003533 -882.888638996453 -0.000000000187 -882.888638996469 -0.000000000015 -882.888638996448 0.000000000020 -882.888638996 9 8.783774261129e+02 -5.212920458584e+03 1.873785323166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783416 -18.737374 -14.021518 -13.979062 -10.008645 -9.962410 -9.925432 -9.908712 -9.907464 -9.906939 -9.905708 -9.905674 -9.905146 -9.903574 -9.902378 -9.897052 -9.880361 -9.877893 -9.875333 -9.871821 -0.981503 -0.905893 -0.853146 -0.823998 -0.768596 -0.751997 -0.685416 -0.678804 -0.665659 -0.629809 -0.626355 -0.621842 -0.589864 -0.566023 -0.559169 -0.522370 -0.506189 -0.490566 -0.483771 -0.480416 -0.462220 -0.451432 -0.423634 -0.415013 -0.407485 -0.404407 -0.397794 -0.394006 -0.384724 -0.377183 -0.375241 -0.370329 -0.362608 -0.351955 -0.344461 -0.342062 -0.335848 -0.333914 -0.324586 -0.316594 -0.308974 -0.302952 -0.286724 -0.283173 -0.280169 -0.278559 -0.270351 -0.264857 -0.263051 -0.255839 -0.232404 -0.225996 -0.211448 -0.183240 -0.148696 -0.062729 -0.036996 0.024464 0.048683 0.062099 0.077620 0.092335 0.094133 0.097007 0.102539 0.107504 0.111611 0.114080 0.116595 0.119860 0.128920 0.137497 0.140257 0.143293 0.153622 0.155649 0.158320 0.163685 0.167301 0.171509 0.176091 0.176997 0.187424 0.190405 0.197329 0.198707 0.206612 0.210022 0.215857 0.221370 0.224156 0.239210 0.240337 0.246755 0.253425 0.257234 0.259420 0.274578 0.278521 0.279801 0.282876 0.290115 0.294800 0.304705 0.307928 0.311937 0.318945 0.328025 0.331363 0.331887 0.337943 0.347307 0.354039 0.356869 0.361523 0.365895 0.369620 0.375079 0.382118 0.384211 0.391358 0.394011 0.398324 0.406094 0.412711 0.418177 0.422610 0.429637 0.433448 0.436903 0.441297 0.457761 0.466625 0.471299 0.480205 0.482221 0.492904 0.499628 0.508509 0.513213 0.518682 0.533098 0.561571 0.570350 0.620205 0.622109 0.627739 0.632422 0.646480 0.660055 0.665621 0.675347 0.683616 0.694634 0.713679 0.736467 0.784308 0.788165 0.793394 0.812353 0.828178 0.872863 0.875803 0.896657 0.905423 0.910794 0.929188 0.935299 0.949286 0.950510 0.977714 0.979355 0.984158 0.993003 1.015215 1.030645 1.039493 1.050426 1.051056 1.058492 1.080353 1.094099 1.102480 1.114944 1.127407 1.146225 1.151082 1.166320 1.167568 1.186965 1.198070 1.218143 1.234604 1.248092 1.253646 1.285090 1.307179 1.313319 1.333694 1.348943 1.391799 1.413853 1.437807 1.483121 1.507439 1.559603 1.740929 1.829627 22.279283 22.471262 22.492900 22.546561 22.574210 22.585118 22.594384 22.607801 22.643863 22.659218 22.668316 22.681178 22.710177 22.715186 22.719989 22.784181 31.479888 31.540838 41.557893 41.586524 29.115676 29.117102 22.046884 22.050262 15.956492 15.957991 15.957329 15.954466 15.953445 15.954813 15.954926 15.957750 15.954955 15.957749 15.957921 15.958472 15.957312 15.958615 15.956999 15.958306 2.475288 2.797014 1.859731 1.741645 1.566945 1.363988 1.653192 1.615131 1.514239 1.399996 1.477727 1.535676 1.531223 1.568817 1.444660 1.465714 1.623882 1.342955 1.290749 1.386136 1.473967 1.493750 1.066683 1.105264 1.197385 1.171089 1.683239 1.277182 1.270264 1.198424 1.132662 1.859755 1.254575 1.188247 1.217017 1.180867 1.175969 1.275912 1.426743 1.146226 1.307975 1.381623 1.621168 1.533781 1.283506 1.305835 1.441098 1.383194 1.672324 1.162225 1.715527 1.607748 2.436537 1.561744 1.687036 1.898788 1.376933 1.957305 1.280838 1.822429 1.304297 1.196615 1.220887 1.203038 1.214404 1.246008 1.266167 1.207212 1.331641 1.581922 1.188543 1.073652 1.281806 1.341451 1.368269 1.168946 1.486796 1.358412 1.278342 1.432659 1.262699 1.268153 1.557752 1.561930 1.238185 1.240983 1.166754 1.352189 1.258910 1.348384 1.441522 1.436282 1.321743 1.335613 1.669961 1.790801 1.600686 1.352990 1.285705 1.333664 1.437493 1.583091 1.557440 1.227615 1.282759 1.503525 1.459666 1.453733 1.358667 1.493831 1.272981 1.605029 1.924024 1.989290 1.890666 1.863822 1.673037 1.654394 1.988330 1.917634 2.026557 1.664367 2.240208 1.826569 1.727075 1.982783 2.368504 2.349672 2.246145 2.220656 2.350481 2.330783 2.241333 2.453696 1.817101 2.159209 1.740153 2.089571 2.347537 2.216820 2.021667 2.026796 2.306433 2.106199 1.976429 2.230947 2.821981 2.586509 1.981803 2.430529 2.068787 2.069072 2.304334 2.029131 2.182579 2.297288 2.675943 2.631872 2.415822 2.460458 2.771093 2.793931 2.777692 3.060728 2.836750 2.870085 2.785933 2.885290 2.785772 2.955321 2.957620 2.953912 2.992322 2.769909 3.064217 2.851321 3.003146 2.842687 2.889187 2.835180 2.667301 2.690617 2.837283 2.920657 2.641283 2.630764 2.660153 2.728703 2.774399 2.668987 2.638149 2.695951 2.754174 2.868570 2.776111 2.722086 2.818574 2.935805 2.880049 2.931511 3.010202 3.435915 3.337970 3.061637 3.501441 3.231364 5.125261 5.290763 57.410737 57.413657 57.409610 57.388976 57.406570 57.400289 57.406618 57.397976 57.407863 57.404600 57.391777 57.390856 57.382800 57.385708 57.390394 57.381695 80.071066 80.071452 105.846788 105.839560 8.783774261129D+02 PT5270.800S 2018-04-20T09:28:51.000+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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.298695 -0.238927 -0.095731 -0.651517 0.503459 -0.527176 -0.501702 -0.459593 -0.474917 -0.507560 -0.450262 -0.670345 -0.642921 0.183585 0.220204 -0.349986 -0.318247 -0.403305 -0.405111 0.452377 0.251034 0.206020 0.204392 0.228676 0.209885 0.242371 0.225284 0.215444 0.231397 0.214009 0.238031 0.253764 0.191830 0.266577 0.223092 0.222384 0.226907 0.199050 0.264312 0.263827 0.231240 0.229998 0.298142 0.298705 0.00000 -9.96241 -9.92543 -9.90871 -9.90746 -9.90694 -9.90571 -9.90567 -9.90515 -9.90357 -9.90238 -9.89705 -9.88036 -9.87789 -9.87533 -9.87182 -0.98150 -0.90589 -0.85315 -0.82400 -0.76860 -0.75200 -0.68542 -0.67880 -0.66566 -0.62981 -0.62635 -0.62184 -0.58986 -0.56602 -0.55917 -0.52237 -0.50619 -0.49057 -0.48377 -0.48042 -0.46222 -0.45143 -0.42363 -0.41501 -0.40748 -0.40441 -0.39779 -0.39401 -0.38472 -0.37718 -0.37524 -0.37033 -0.36261 -0.35195 -0.34446 -0.34206 -0.33585 -0.33391 -0.32459 -0.31659 -0.30897 -0.30295 -0.28672 -0.28317 -0.28017 -0.27856 -0.27035 -0.26486 -0.26305 -0.25584 -0.23240 -0.22600 -0.21145 -0.18324 -0.14870 -0.06273 -0.03700 0.02446 0.04868 0.06210 0.07762 0.09234 0.09413 0.09701 0.10254 0.10750 0.11161 0.11408 0.11660 0.11986 0.12892 0.13750 0.14026 0.14329 0.15362 0.15565 0.15832 0.16369 0.16730 0.17151 0.17609 0.17700 0.18742 0.19041 0.19733 0.19871 0.20661 0.21002 0.21586 0.22137 0.22416 0.23921 0.24034 0.24676 0.25342 0.25723 0.25942 0.27458 0.27852 0.27980 0.28288 0.29012 0.29480 0.30471 0.30793 0.31194 0.31895 0.32803 0.33136 0.33189 0.33794 0.34731 0.35404 0.35687 0.36152 0.36590 0.36962 0.37508 0.38212 0.38421 0.39136 0.39401 0.39832 0.40609 0.41271 0.41818 0.42261 0.42964 0.43345 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 1.13237 0.85931 0.94346 0.91202 1.00015 1.17577 1.24473 0.20956 0.36075 0.46618 1.13251 0.85918 0.97121 0.86221 1.28002 1.05614 1.04429 0.43666 0.24839 0.38537 1.15932 0.83105 0.82413 0.72010 0.89477 0.96064 1.17105 0.01649 0.14998 0.37329 1.15903 0.83141 0.81205 0.75652 0.96795 0.98991 1.19677 0.21073 0.22913 0.53179 1.17441 0.81393 0.73151 0.46882 0.85060 0.86783 0.84830 -0.06987 -0.07920 -0.06678 1.17431 0.81413 0.72147 0.66177 0.92170 0.84736 0.88513 0.24607 0.08262 0.15021 1.17432 0.81416 0.72216 0.66548 0.87009 0.86114 0.91907 0.14852 0.11300 0.22816 1.17431 0.81424 0.72278 0.62883 0.88286 0.87997 0.88777 0.15467 0.14040 0.17022 1.17433 0.81424 0.72327 0.62455 0.89012 0.85351 0.90059 0.17046 0.10723 0.20483 1.17436 0.81410 0.72861 0.68656 0.94156 0.83790 0.84475 0.24729 0.05475 0.14806 1.17442 0.81400 0.74343 0.67376 0.68062 0.98752 0.91425 0.03909 0.22424 0.15092 1.17431 0.81433 0.73456 0.69193 0.87854 0.86067 0.93127 0.17202 0.15430 0.22531 1.17430 0.81432 0.73432 0.69631 0.81099 0.92933 0.93240 0.10544 0.21295 0.23155 1.17461 0.81384 0.80348 0.23478 0.87638 0.82374 0.74940 0.06738 0.10010 0.16849 1.17428 0.81395 0.74716 0.46785 0.88346 0.91190 0.83539 -0.06325 -0.21832 0.21688 1.17442 0.81400 0.75582 0.55597 0.90762 0.94777 0.74519 0.04863 0.17694 0.21266 1.17441 0.81397 0.75529 0.56008 0.93240 0.92277 0.74549 0.09877 0.11471 0.20896 1.17431 0.81415 0.74370 0.54029 0.92551 0.89111 0.82014 0.17542 0.06631 0.25604 1.17431 0.81415 0.74377 0.53313 0.90166 0.91154 0.82302 0.08547 0.14724 0.26696 1.17447 0.81411 0.77284 0.30823 0.83973 0.93707 0.76944 -0.06968 -0.20470 0.15811 0.51530 0.24321 0.51443 0.29388 0.51546 0.28806 0.51473 0.25729 0.51593 0.28580 0.51381 0.22215 0.51659 0.25781 0.51626 0.27651 0.51417 0.25720 0.51367 0.28594 0.51057 0.24622 0.51097 0.23568 0.50979 0.30193 0.51358 0.24385 0.51367 0.26907 0.51368 0.26601 0.51614 0.24322 0.50925 0.30100 0.51089 0.22343 0.51305 0.22895 0.51473 0.26459 0.51490 0.26658 0.49479 0.19526 0.49469 0.19474 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.304298 -0.275988 -0.100820 -0.685293 0.460448 -0.504768 -0.516109 -0.456061 -0.463130 -0.477918 -0.402235 -0.637236 -0.641899 0.187795 0.230695 -0.339021 -0.326842 -0.406997 -0.401264 0.500371 0.241492 0.191690 0.196471 0.227982 0.198271 0.264042 0.225599 0.207228 0.228625 0.200396 0.243208 0.253348 0.188280 0.242570 0.217260 0.220315 0.240642 0.189750 0.265677 0.258001 0.220686 0.218521 0.309953 0.310567 0.00000 1.20201835e+00 -1.23621553e+00 -8.06287169e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0552 -3.1421 -2.0494 4.8381 -79.6175 -119.0374 -124.1040 -3.5544 -6.8543 0.2993 27.9688 -11.4511 -16.5177 -3.5544 -6.8543 0.2993 320.8822 -43.4336 44.3550 44.5088 -26.9999 -44.7081 13.1986 -6.5494 3.7363 12.5383 -5760.3978 -2290.7932 -490.5951 -175.5044 -218.4657 -81.5848 -43.7921 148.8246 -25.7594 -1486.1610 -1379.6591 -463.1139 51.8787 3.7742 -41.3618 0 -882.888639 3.336E-9 1.088E-5 20.7941187,-8.5136194,-12.2804993,-2.6426223,-5.0960399,0.2225537 C01 [X(C16H24N2O2)] 1.2020184 -1.2362155 -0.8062872 @ 0.000024456 -0.000009750 -0.000004262 0.000002761 -0.000020020 0.000013152 -0.000005824 -0.000034367 -0.000019038 -0.000011120 0.000006750 -0.000023700 0.000004207 0.000007941 0.000001580 0.000012608 0.000020578 0.000012676 -0.000000067 0.000006255 0.000003621 -0.000009933 -0.000026676 0.000003280 -0.000008913 -0.000017291 0.000021398 0.000004454 0.000001512 0.000017822 0.000008088 0.000000157 -0.000012288 -0.000006744 0.000017816 -0.000024236 0.000015157 0.000020719 -0.000003354 -0.000055205 0.000007705 0.000003043 0.000014380 -0.000019382 -0.000005879 0.000002864 -0.000004687 -0.000001172 0.000018118 0.000005040 -0.000004672 -0.000005106 -0.000000651 -0.000000952 -0.000007123 0.000008021 -0.000007360 -0.000014313 0.000009350 0.000004617 -0.000009854 0.000008014 0.000003271 -0.000003870 0.000008908 -0.000003581 0.000003114 -0.000004052 -0.000003212 -0.000000365 0.000000812 0.000009635 0.000001241 0.000008383 0.000007501 0.000005060 0.000000205 0.000011535 0.000001551 0.000001764 0.000012459 -0.000004898 -0.000002556 0.000013063 0.000001954 0.000000238 -0.000004413 -0.000002680 0.000005944 0.000001469 0.000017151 -0.000003523 0.000000491 -0.000002075 0.000005495 0.000015631 -0.000007684 0.000007193 -0.000004253 0.000009143 -0.000003011 -0.000002721 0.000001885 -0.000003229 -0.000004532 -0.000007692 -0.000005988 -0.000004683 -0.000003729 -0.000004997 -0.000000547 0.000003908 0.000002667 -0.000001141 0.000003054 0.000000052 0.000005125 -0.000003908 -0.000003912 -0.000006440 0.000001183 0.000002676 0.000000247 -0.000000320 -0.000000561 -0.000009708 0.000005525 -0.000007444 -0.000007312 0.000009558 0.000007903 -0.000002159 252.18339999999984 AuxInfo=1/0/N:12,13,8,9,16,17,18,19,6,7,10,11,15,20,14,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s3s5;s1s5;s3;s3;s1s2;s14;s15;s15;s16;s17;s4s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000299168 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:12,13,8,9,16,17,18,19,6,7,10,11,15,20,14,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s3s5;s1s5;s3;s3;s1s2;s14;s15;s15;s16;s17;s4s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3587.inp" -scrdir="/scratch/" chk=000299168-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 000299168 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000257 0.000061 0.076726 0.026000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.881990e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1577.8691159584 248 576 248 75 75 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 44 44 44 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 0 252.18339999999984 AuxInfo=1/0/N:12,13,8,9,16,17,18,19,6,7,10,11,15,20,14,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s3s5;s1s5;s3;s3;s1s2;s14;s15;s15;s16;s17;s4s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342903 0.000000 3.508672 5.607200 0.000000 6.418708 6.506797 9.098517 0.000000 2.506597 3.749309 2.552516 8.639144 0.000000 3.059314 3.544673 3.915308 8.447789 1.554995 0.000000 3.851151 4.685186 3.179834 10.131483 1.560241 2.415202 0.000000 3.910763 3.575110 5.001515 9.330100 2.473492 1.554716 2.496358 0.000000 4.377369 4.386879 4.660490 10.393574 2.487842 2.487683 1.560193 1.568037 0.000000 2.982009 4.841786 1.486072 8.586600 1.555282 2.572201 2.609673 3.857198 3.876317 0.000000 1.493378 2.793064 2.975407 7.901171 1.544409 2.571651 2.509756 3.123700 3.129265 2.532759 0.000000 3.713807 6.030615 1.474801 8.406974 3.670528 4.902499 4.568119 6.128687 5.974308 2.487536 3.715114 0.000000 4.922304 6.890885 1.473367 10.532451 3.477784 4.776142 3.521758 5.707127 5.079208 2.489857 4.161890 2.455581 0.000000 1.404518 1.260938 4.894898 5.726109 3.477379 3.502245 4.718098 4.042670 4.817548 4.207741 2.478086 5.078779 6.288172 0.000000 2.392567 2.434921 5.703316 4.245815 4.671209 4.602630 6.050322 5.325387 6.230793 5.062617 3.780899 5.541032 7.160996 1.481077 0.000000 3.704790 2.892693 7.096792 3.726251 5.845876 5.534568 7.145653 6.032876 7.083508 6.375344 4.967386 6.961162 8.543825 2.495390 1.421790 0.000000 2.778659 3.716341 5.452436 3.728442 5.038075 5.172537 6.525680 6.184669 6.998878 4.991836 4.270229 4.947198 6.914285 2.548317 1.421620 2.446100 0.000000 4.849927 4.293851 8.067455 2.449603 7.049870 6.728381 8.423304 7.336711 8.431429 7.391594 6.217012 7.732686 9.530589 3.793782 2.457487 1.401654 2.826739 0.000000 4.181568 4.889575 6.659394 2.449439 6.393063 6.433108 7.902172 7.463475 8.360888 6.231813 5.672828 5.974020 8.094553 3.828666 2.456117 2.823235 1.402924 2.458667 0.000000 5.060574 5.141963 7.896420 1.390815 7.305052 7.138259 8.777441 7.990730 9.021367 7.348757 6.533898 7.322334 9.350146 4.335376 2.855000 2.454964 2.457645 1.428730 1.428596 0.000000 2.687848 3.014084 4.344116 7.426309 2.228107 1.104463 3.407590 2.226005 3.427541 2.991740 2.770099 5.048737 5.413734 2.838733 3.728406 4.582327 4.332834 5.716967 5.518630 6.137197 0.000000 3.949309 4.602949 4.094837 9.008231 2.177827 1.109516 2.790163 2.203134 2.995444 2.663118 3.502121 5.115404 4.727973 4.475882 5.424815 6.354276 5.832875 7.451862 7.011146 7.761014 1.781962 0.000000 4.659266 5.640065 3.278533 10.784679 2.180686 2.806271 1.108143 3.046421 2.199160 2.692087 3.445585 4.732644 3.235874 5.593587 6.839342 7.962974 7.194926 9.190306 8.530810 9.463705 3.867342 2.733050 0.000000 4.106286 5.057996 3.106455 10.517339 2.231120 3.402276 1.105585 3.415795 2.236940 3.057721 2.650975 4.463670 3.302982 5.067763 6.416743 7.557855 6.842551 8.839822 8.234021 9.159624 4.294760 3.856114 1.782348 0.000000 4.892869 4.387335 5.859169 9.904619 3.401934 2.215146 3.298306 1.104775 2.231355 4.620567 4.206504 7.009329 6.448404 4.913778 6.085854 6.659159 6.961870 7.908897 8.167640 8.609519 2.778901 2.417287 3.571683 4.276346 0.000000 3.695001 2.744694 5.515183 8.809807 2.988570 2.188370 3.210976 1.104008 2.211759 4.449117 3.100494 6.504188 6.388812 3.484274 4.782270 5.320859 5.831693 6.665519 7.082709 7.463709 2.412149 3.065215 3.968893 3.938185 1.779793 0.000000 4.486122 4.193057 5.130445 10.497072 3.076771 3.265800 2.211424 2.212080 1.105303 4.544929 3.194951 6.371818 5.612071 4.795438 6.266666 7.042455 7.144758 8.430212 8.516970 9.109677 4.035254 3.969087 3.055271 2.426852 2.935109 2.343843 0.000000 5.451049 5.413287 5.363979 11.401971 3.381776 3.235739 2.210621 2.230285 1.104989 4.594067 4.200428 6.757377 5.531563 5.886832 7.279805 8.094010 8.041015 9.434011 9.389271 10.040219 4.232938 3.436423 2.376504 2.818366 2.396417 2.985000 1.773478 0.000000 2.647113 4.623636 2.120692 7.605863 2.166877 2.771758 3.535429 4.240311 4.601254 1.107369 2.794862 2.470655 3.315351 3.785811 4.362517 5.677646 4.118443 6.569663 5.273772 6.415917 2.766959 2.890122 3.702798 4.034072 4.968437 4.682447 5.237423 5.391008 0.000000 3.996062 5.661971 2.151399 9.331188 2.180731 2.769653 2.824368 4.030377 4.041701 1.114734 3.491858 3.183997 2.546945 5.115078 5.943127 7.196133 5.865641 8.184339 7.037497 8.133210 3.337533 2.400778 2.463511 3.433331 4.573538 4.826782 4.897860 4.526327 1.781993 0.000000 2.070370 3.652003 2.541599 8.317422 2.167353 3.514057 2.812743 4.065721 3.733088 2.701147 1.102913 3.187624 3.666676 3.223898 4.374038 5.630769 4.640114 6.806369 6.008410 6.986940 3.794110 4.315950 3.678870 2.534485 5.149762 4.104202 3.693987 4.733866 3.091450 3.721488 0.000000 2.118170 2.309642 3.992786 8.205697 2.209123 2.833274 2.715351 2.817642 2.790342 3.512197 1.103122 4.789594 5.051446 2.514754 3.972561 4.932808 4.766412 6.278792 6.148514 6.817343 3.044513 3.883896 3.787769 2.822833 3.909409 2.503191 2.536880 3.886703 3.810212 4.357315 1.823093 0.000000 4.438508 6.753309 2.181524 8.506193 4.301235 5.329727 5.248270 6.690725 6.657633 2.878566 4.585111 1.120290 2.820662 5.738060 6.030473 7.423194 5.271941 8.070539 6.138754 7.523305 5.416092 5.343431 5.231638 5.284165 7.468160 7.147121 7.182094 7.370900 2.659222 3.272823 4.208271 5.684423 0.000000 2.940092 5.278122 2.117409 7.362805 3.613500 4.726522 4.759879 5.957842 5.998029 2.693678 3.318648 1.104213 3.401419 4.225171 4.540987 5.954023 3.890907 6.683477 4.924558 6.264264 4.659169 5.108094 5.124440 4.721438 6.882823 6.163316 6.309189 6.898762 2.341638 3.598160 2.897146 4.370869 1.802025 0.000000 4.424732 6.700506 2.120064 9.005522 4.463299 5.822190 5.147806 6.928055 6.591304 3.428112 4.323562 1.106097 2.677398 5.779791 6.244449 7.655090 5.624913 8.405459 6.599360 7.958758 6.024055 6.086773 5.334715 4.815994 7.855190 7.268116 6.872640 7.356715 3.549450 4.099135 3.557037 5.322051 1.797278 1.787306 0.000000 5.464537 7.471451 2.119944 10.993343 4.305659 5.715376 4.255360 6.559354 5.798652 3.429768 4.704957 2.682214 1.105924 6.851763 7.699878 9.099375 7.394227 10.063597 8.544847 9.834692 6.327582 5.767891 4.081436 3.775616 7.362232 7.162478 6.178887 6.260352 4.175113 3.633796 3.983228 5.551710 3.143102 3.664158 2.426362 0.000000 5.165330 6.864073 2.122862 11.112304 3.279868 4.505505 2.861630 5.197963 4.368227 2.702157 4.143557 3.406140 1.102918 6.450037 7.489922 8.818226 7.437886 9.906548 8.694665 9.871296 5.322905 4.423445 2.410741 2.626123 5.872566 5.962979 4.929786 4.669643 3.728348 2.582710 3.761185 4.865340 3.840266 4.222194 3.666077 1.784106 0.000000 5.591389 7.612107 2.176559 10.813983 4.121120 5.203267 4.263981 6.266901 5.778759 2.880148 4.992722 2.811691 1.120652 6.940133 7.692036 9.072085 7.323501 9.976328 8.409581 9.697934 5.795421 4.934670 3.764471 4.236035 6.888842 7.033610 6.444210 6.138352 3.532713 2.581894 4.619818 5.931405 2.718472 3.832356 3.126958 1.798575 1.797673 0.000000 4.047088 2.550479 7.527539 4.621099 5.965874 5.524239 7.112997 5.740112 6.818773 6.734355 5.080306 7.576889 8.932672 2.669191 2.166929 1.095201 3.430937 2.175559 3.918236 3.453212 4.630267 6.403998 7.980925 7.543207 6.301920 4.890275 6.683617 7.788811 6.164845 7.526037 5.832300 4.812440 8.115712 6.621378 8.270887 9.511182 9.081442 9.522908 0.000000 2.414981 4.026466 4.503154 4.616242 4.490831 4.877157 5.980515 6.031514 6.675563 4.200994 3.811483 3.882154 5.947947 2.767399 2.172878 3.434199 1.093679 3.920358 2.170363 3.450670 4.195997 5.468564 6.578687 6.232908 6.867931 5.842006 6.885846 7.704091 3.328268 5.101947 4.016063 4.519220 4.199102 2.825052 4.561140 6.392067 6.553369 6.333584 4.327201 0.000000 5.827269 4.953522 9.116260 2.690125 7.965060 7.534048 9.287917 8.011159 9.163686 8.394717 7.132887 8.820552 10.575009 4.664997 3.449956 2.170081 3.923501 1.096762 3.453874 2.189102 6.510533 8.257250 10.072455 9.726347 8.504289 7.264947 9.118334 10.136753 7.591475 9.161298 7.762239 7.085922 9.161066 7.773660 9.491664 11.120341 10.911404 11.029001 2.511315 5.017115 0.000000 4.822712 5.852707 6.806910 2.688473 6.913518 7.063115 8.437714 8.217668 9.049676 6.515965 6.278045 5.920146 8.182144 4.716239 3.448910 3.920124 2.170768 3.453435 1.096891 2.188155 6.200877 7.542978 8.985891 8.733503 8.929073 7.935716 9.261552 10.064221 5.515138 7.278701 6.490355 6.881383 5.936238 4.920966 6.482571 8.575642 8.893200 8.399679 5.015115 2.503137 4.361999 0.000000 6.831530 7.211348 9.211873 1.016028 9.013799 8.911229 10.535687 9.908827 10.925488 8.791618 8.324709 8.384106 10.608586 6.316088 4.846625 4.552154 4.058982 3.374648 2.664787 2.102103 7.917363 9.407542 11.134024 10.896487 10.504227 9.467247 11.076047 11.934280 7.773772 9.512991 8.657601 8.737608 8.384333 7.372192 8.939467 11.029514 11.270553 10.820485 5.515179 4.776871 3.703458 2.469953 0.000000 7.137498 6.936617 9.977842 1.016040 9.354366 9.064356 10.817878 9.841206 10.963516 9.407071 8.595411 9.347813 11.422966 6.300643 4.846622 4.056917 4.554363 2.664293 3.374247 2.101706 8.016392 9.644716 11.499922 11.227586 10.362695 9.249612 11.028431 11.958968 8.444676 10.142683 9.066196 8.802535 9.474112 8.295919 9.956114 11.903076 11.958433 11.726296 4.783434 5.511170 2.471110 3.701794 1.743677 0.000000 C16H24N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:12,13,8,9,16,17,18,19,6,7,10,11,15,20,14,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s3s5;s1s5;s3;s3;s1s2;s14;s15;s15;s16;s17;s4s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5608254 0.1712449 0.1395279 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= 14196 NPrTT= 71368 LenC2= 12333 LenP2D= 38886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.97D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.481981103493 -882.618174599439 -0.136193495946 -882.699582841485 -0.081408242046 -881.917345588688 0.782237252797 -882.815172606891 -0.897827018203 -882.872322348930 -0.057149742039 -882.888190800321 -0.015868451391 -882.888663773515 -0.000472973195 -882.888742922032 -0.000079148516 -882.888753281900 -0.000010359869 -882.888587895020 0.000165386880 -882.888587272599 0.000000622421 -882.888588319175 -0.000001046576 -882.888588377602 -0.000000058427 -882.888588448974 -0.000000071372 -882.888588452636 -0.000000003663 -882.888588452863 -0.000000000226 -882.888588452883 -0.000000000021 -882.888588452907 -0.000000000023 -882.888588453 19 8.783776845346e+02 -5.212921097890e+03 1.873785708945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410973. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 5.41D+02 1.82D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.60D+02 3.25D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.75D-01 8.41D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.22D-04 1.98D-03. 69 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.25D-08 1.42D-05. 4 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.78D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 7.36D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.902 14.025 202.567 18.254 7.671 126.067 461.071 38.303 377.929 48.165 32.266 215.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4074.500S 2018-04-20T09:45:57.000+02:00 -18.78342 -18.73738 -14.02151 -13.97907 -10.00865 -9.96240 -9.92543 -9.90870 -9.90746 -9.90693 -9.90570 -9.90566 -9.90514 -9.90357 -9.90238 -9.89705 -9.88035 -9.87788 -9.87532 -9.87182 -0.98151 -0.90590 -0.85314 -0.82400 -0.76859 -0.75199 -0.68541 -0.67880 -0.66565 -0.62981 -0.62635 -0.62184 -0.58986 -0.56602 -0.55917 -0.52237 -0.50619 -0.49056 -0.48377 -0.48041 -0.46222 -0.45143 -0.42363 -0.41501 -0.40748 -0.40441 -0.39779 -0.39400 -0.38472 -0.37718 -0.37524 -0.37033 -0.36261 -0.35195 -0.34446 -0.34206 -0.33585 -0.33391 -0.32459 -0.31659 -0.30897 -0.30295 -0.28672 -0.28317 -0.28017 -0.27856 -0.27035 -0.26485 -0.26305 -0.25584 -0.23240 -0.22599 -0.21145 -0.18324 -0.14870 -0.06273 -0.03699 0.02447 0.04869 0.06211 0.07762 0.09234 0.09414 0.09702 0.10254 0.10751 0.11162 0.11408 0.11660 0.11986 0.12893 0.13751 0.14026 0.14330 0.15364 0.15566 0.15833 0.16369 0.16732 0.17152 0.17610 0.17700 0.18743 0.19041 0.19734 0.19871 0.20664 0.21003 0.21587 0.22138 0.22417 0.23922 0.24035 0.24676 0.25343 0.25724 0.25942 0.27466 0.27853 0.27982 0.28288 0.29014 0.29481 0.30472 0.30793 0.31194 0.31896 0.32804 0.33140 0.33190 0.33794 0.34733 0.35405 0.35687 0.36152 0.36590 0.36962 0.37509 0.38212 0.38421 0.39137 0.39401 0.39833 0.40611 0.41274 0.41818 0.42261 0.42965 0.43345 0.43690 0.44129 0.45778 0.46664 0.47131 0.48021 0.48222 0.49290 0.49964 0.50850 0.51323 0.51868 0.53308 0.56156 0.57034 0.62021 0.62209 0.62773 0.63241 0.64647 0.66006 0.66563 0.67534 0.68362 0.69461 0.71368 0.73645 0.78430 0.78816 0.79340 0.81236 0.82818 0.87287 0.87581 0.89666 0.90543 0.91081 0.92919 0.93530 0.94929 0.95053 0.97772 0.97937 0.98417 0.99301 1.01523 1.03066 1.03950 1.05044 1.05107 1.05851 1.08036 1.09411 1.10249 1.11496 1.12742 1.14624 1.15109 1.16633 1.16759 1.18699 1.19807 1.21817 1.23461 1.24814 1.25365 1.28510 1.30718 1.31335 1.33372 1.34896 1.39182 1.41385 1.43782 1.48311 1.50745 1.55960 1.74091 1.82962 22.27929 22.47127 22.49290 22.54656 22.57422 22.58512 22.59439 22.60780 22.64387 22.65922 22.66832 22.68118 22.71018 22.71519 22.72000 22.78419 31.47989 31.54083 41.55789 41.58652 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.304253 -0.275958 -0.100909 -0.685320 0.460758 -0.504787 -0.516236 -0.456153 -0.462991 -0.477685 -0.402449 -0.637233 -0.641844 0.187714 0.230729 -0.339046 -0.326827 -0.406940 -0.401310 0.500401 0.241472 0.191657 0.196454 0.227997 0.198273 0.264053 0.225553 0.207201 0.228551 0.200348 0.243217 0.253400 0.188287 0.242575 0.217259 0.220292 0.240638 0.189732 0.265682 0.257981 0.220671 0.218527 0.309953 0.310570 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 O O N N C C C C C C C C C C C C C C C C -0.304253 -0.275958 -0.100909 -0.064797 0.460758 -0.071658 -0.091785 0.006173 -0.030237 -0.048787 0.094167 0.010887 0.008817 0.187714 0.230729 -0.073364 -0.068845 -0.186269 -0.182784 0.500401 0.00000 1.20020238e+00 1.29609287e+00 7.09363873e-01 2.79901522e+02 1.40253004e+01 2.02567312e+02 1.82542730e+01 7.67111383e+00 1.26066586e+02 -20.2865 -7.5903 -5.3362 0.0002 0.0007 0.0007 17.1464 28.9029 32.9838 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3214 28.7823 32.9530 39.7601 65.5222 73.8213 78.3801 104.0386 115.1303 127.7973 177.6131 201.4417 210.0913 227.0775 234.5387 270.2266 288.5338 295.6175 311.5478 349.2775 361.0389 380.1290 403.2453 408.9111 414.4306 417.4407 444.6927 453.2551 505.5156 532.4415 600.6711 616.4429 633.7199 645.8203 672.4420 735.1122 751.1895 752.7671 798.7245 803.2426 820.4312 822.4000 822.8037 842.3262 873.0914 887.0412 901.7969 924.0742 943.7175 970.1683 971.4417 982.3222 996.5870 1016.2606 1028.1404 1035.1802 1037.4394 1040.8437 1052.7163 1061.5172 1090.7777 1113.8685 1128.6489 1131.5278 1135.4624 1170.7679 1177.4000 1190.4420 1210.4782 1226.9561 1252.5907 1254.5685 1267.3635 1269.4373 1275.7176 1295.2805 1305.8344 1306.4143 1323.8492 1324.7386 1333.6068 1357.6135 1363.3448 1391.3064 1420.2484 1435.4336 1444.0027 1446.5741 1463.9131 1464.5540 1466.7448 1472.8454 1475.3455 1477.0704 1479.9371 1486.3426 1493.1805 1516.4167 1569.6368 1608.2788 1631.2778 1645.7448 2842.4725 2854.3539 2911.1581 2972.1217 2978.6105 2998.2674 3012.2086 3014.5502 3016.5685 3019.1126 3026.2738 3037.6318 3051.6126 3056.6445 3074.0633 3079.3439 3084.2404 3100.7139 3122.8302 3125.6947 3159.2034 3171.9807 3561.4313 3701.2844 4.4615 3.6668 3.7765 2.9826 2.0310 3.1206 4.6996 5.4158 4.1951 2.7766 2.5465 1.3334 2.2635 3.0459 1.1935 4.5468 4.0568 3.5154 2.9560 2.4284 3.8266 2.7186 1.1316 1.1851 2.4844 2.0846 2.3670 2.6331 2.8945 4.2611 4.0451 3.0112 6.8619 3.2108 4.0578 2.2844 3.8285 3.6319 1.9945 2.7409 2.0757 4.5199 1.3306 1.8381 2.6152 2.2211 3.3375 2.6339 2.0851 1.4220 1.9332 1.3521 3.3023 1.4950 1.8973 1.6626 1.6505 1.6173 3.4580 2.5868 1.2514 2.0042 1.2221 1.9554 1.3814 1.5517 1.1417 1.4766 1.7729 1.3157 2.1339 2.2383 1.3980 2.0313 1.3529 1.5177 1.3320 1.3189 2.1819 1.9326 1.4970 1.3255 1.3938 4.8024 1.1383 1.1261 1.1075 4.1007 1.0808 1.0698 1.0863 1.0623 1.0769 1.0664 1.0696 1.0576 1.0994 3.1602 7.2293 8.9515 3.2639 1.4314 1.0574 1.0573 1.0675 1.0647 1.0627 1.0604 1.0727 1.0646 1.0808 1.0846 1.0568 1.0986 1.0974 1.1026 1.1003 1.1048 1.0989 1.1084 1.0895 1.0892 1.0952 1.0947 1.0450 1.1040 0.0005 0.0018 0.0024 0.0028 0.0051 0.0100 0.0170 0.0345 0.0328 0.0267 0.0473 0.0319 0.0589 0.0925 0.0387 0.1956 0.1990 0.1810 0.1690 0.1745 0.2939 0.2315 0.1084 0.1168 0.2514 0.2140 0.2758 0.3187 0.4358 0.7117 0.8599 0.6742 1.6236 0.7890 1.0811 0.7273 1.2728 1.2126 0.7497 1.0419 0.8232 1.8011 0.5307 0.7684 1.1745 1.0297 1.5991 1.3251 1.0941 0.7886 1.0749 0.7687 1.9324 0.9097 1.1817 1.0497 1.0466 1.0323 2.2579 1.7174 0.8772 1.4651 0.9172 1.4751 1.0494 1.2531 0.9325 1.2329 1.5306 1.1670 1.9727 2.0757 1.3230 1.9287 1.2972 1.5002 1.3383 1.3263 2.2530 1.9983 1.5686 1.4394 1.5264 5.4771 1.3528 1.3671 1.3606 5.0558 1.3647 1.3519 1.3769 1.3577 1.3810 1.3708 1.3803 1.3766 1.4442 4.2815 10.4941 13.6417 5.1174 2.2841 5.0337 5.0753 5.3305 5.5412 5.5551 5.6165 5.7347 5.7002 5.7944 5.8250 5.7023 5.9727 6.0209 6.0694 6.1263 6.1721 6.1587 6.2788 6.2597 6.2699 6.4399 6.4894 7.8095 8.9108 1.6902 0.6462 0.1849 0.8543 0.5079 0.7818 1.1846 1.0767 0.9706 0.4241 0.4749 1.1699 1.2030 0.8599 0.2294 3.0623 1.9202 14.9402 0.6085 16.1995 2.4546 21.3067 148.0453 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