Gaussian 09 GINC-KIMIK2073 CBGUSER 000280781 EM64L-G09RevD.01 24-Mar-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 219.15030319999988 0 1 AuxInfo=1/0/N:17,16,14,10,12,11,13,7,8,5,6,9,15,1,4,3,2/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,17.1/rA:38FO1NNCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s4;s1s16;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16805.inp" -scrdir="/scratch/" chk=000280781.chk nprocshared=4 mem=3GB #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 000280781 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 19 16 14 14 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 18.9984033 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 17 15 9 15 33 15 16 34 9 10 11 18 9 12 13 19 10 12 14 20 11 13 14 21 22 23 24 25 26 27 28 29 30 31 32 17 35 36 37 38 1.3741 1.2232 1.4909 1.411 1.0193 1.4283 1.4834 1.021 1.5544 1.5449 1.5429 1.1128 1.556 1.5441 1.5418 1.1131 1.5453 1.5449 1.5445 1.1125 1.5442 1.5443 1.5445 1.1125 1.1252 1.1041 1.1042 1.1029 1.105 1.1045 1.1042 1.1051 1.1027 1.1037 1.1036 1.534 1.1203 1.1144 1.1066 1.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 15 15 16 9 9 9 10 10 11 9 9 9 12 12 13 10 10 10 12 12 14 11 11 11 13 13 14 3 3 3 5 5 6 5 5 5 7 7 23 5 5 5 8 8 25 6 6 6 7 7 27 6 6 6 8 8 29 7 7 7 8 8 31 2 2 3 4 4 4 17 17 35 1 1 1 16 16 37 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 33 33 16 34 34 10 11 18 11 18 18 12 13 19 13 19 19 12 14 20 14 20 20 13 14 21 14 21 21 5 6 22 6 22 22 7 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 3 4 4 17 35 36 35 36 36 16 37 38 37 38 38 118.0137 114.8197 119.2713 116.2671 118.0529 113.6626 107.3956 111.0736 109.4747 109.2941 109.9105 109.6607 107.5305 110.9298 109.319 109.4217 109.7753 109.8292 109.6772 109.3926 109.4113 109.3294 109.4592 109.5577 109.6126 109.3104 109.4958 109.4084 109.4976 109.5023 109.493 112.6866 106.9728 109.4791 109.4056 108.733 109.7359 109.9635 110.4945 110.1911 110.36 106.0406 109.8085 110.7811 109.7812 110.5788 110.0686 105.7532 109.6729 110.3961 110.0243 110.4758 110.2436 105.9748 109.7938 109.794 110.77 110.0551 110.6207 105.7378 109.491 110.2377 110.2878 110.2581 110.2896 106.2376 123.0324 121.8937 115.0737 113.8083 108.4666 107.4125 108.7329 111.3293 106.8292 109.6834 106.7521 106.9958 111.6011 112.2755 109.281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 15 15 15 33 33 33 9 9 33 33 16 16 34 34 15 15 15 34 34 34 10 10 10 11 11 11 18 18 18 9 9 9 11 11 11 18 18 18 9 9 9 10 10 10 18 18 18 12 12 12 13 13 13 19 19 19 9 9 9 13 13 13 19 19 19 9 9 9 12 12 12 19 19 19 12 12 12 14 14 14 20 20 20 10 10 10 14 14 14 20 20 20 10 10 10 12 12 12 20 20 20 13 13 13 14 14 14 21 21 21 11 11 11 14 14 14 21 21 21 11 11 11 13 13 13 21 21 21 4 4 4 35 35 35 36 36 36 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 5 6 22 5 6 22 2 4 2 4 2 3 2 3 17 35 36 17 35 36 3 6 22 3 6 22 3 6 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 3 5 22 3 5 22 3 5 22 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 5 23 24 5 23 24 5 23 24 6 27 28 6 27 28 6 27 28 8 31 32 8 31 32 8 31 32 5 25 26 5 25 26 5 25 26 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 1 37 38 1 37 38 1 37 38 154.2412 -83.6601 35.7813 -56.861 65.2376 -175.321 -13.9433 165.8797 -161.4309 18.3921 -13.421 166.7538 -153.7875 26.3872 -78.983 42.1772 157.3043 63.0938 -175.7461 -60.6189 -172.9356 63.0648 -55.9984 67.6057 -56.3939 -175.4571 -53.6399 -177.6395 63.2973 -60.9462 177.691 60.9716 59.6444 -61.7184 -178.4378 -179.9624 58.6748 -58.0446 58.5294 -63.9016 179.67 -59.7882 177.7808 61.3524 179.6658 57.2348 -59.1936 174.8085 -63.0849 56.3931 -65.5771 56.5294 176.0074 55.6832 177.7898 -62.7322 60.8245 -61.1321 -177.7491 -59.7461 178.2973 61.6802 179.6573 57.7007 -58.9164 -58.8348 -179.9575 63.6318 59.6416 -61.4811 -177.8918 -179.7946 59.0827 -57.328 60.0232 -178.7509 -61.9749 -59.8808 61.3451 178.1211 -179.9019 -58.6761 58.1 -59.9193 61.9896 178.7863 60.0233 -178.0678 -61.2711 -179.965 -58.0561 58.7406 60.0227 -178.5139 -61.5121 -60.0947 61.3688 178.3705 179.9541 -58.5825 58.4192 -59.8222 62.7287 179.2102 60.0887 -177.3604 -60.8789 -179.9565 -57.4056 59.0759 60.0353 -178.9992 -62.5198 -59.8157 61.1498 177.6292 -179.8315 -58.866 57.6134 -60.0713 178.4776 61.4624 59.9651 -61.4861 -178.5012 179.978 58.5268 -58.4883 -72.6743 169.2341 46.1426 166.3142 48.2227 -74.8689 48.8876 -69.204 167.7045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9395 LenP2D= 31104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.27D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00180 0.00332 0.00435 0.00712 0.00904 0.00922 0.00976 0.01053 0.01071 0.01166 0.01343 0.01908 0.02644 0.02665 0.03735 0.03875 0.03902 0.04175 0.04322 0.04528 0.04538 0.04597 0.04640 0.04653 0.04664 0.04690 0.04791 0.04976 0.05137 0.05186 0.05362 0.05585 0.05770 0.05881 0.06001 0.06055 0.06116 0.06359 0.07128 0.07254 0.07401 0.07742 0.07781 0.07803 0.07827 0.07887 0.07982 0.08233 0.08530 0.08634 0.09003 0.09071 0.09376 0.11697 0.12500 0.14260 0.14663 0.15452 0.15988 0.16240 0.16806 0.21034 0.22297 0.22444 0.22618 0.24146 0.24766 0.25049 0.25245 0.25339 0.25407 0.25642 0.25791 0.26046 0.26306 0.27746 0.27994 0.28556 0.28860 0.29495 0.31243 0.31949 0.32171 0.32276 0.32324 0.32333 0.32503 0.32740 0.32847 0.33070 0.33114 0.33162 0.33194 0.33228 0.33257 0.33263 0.33319 0.33338 0.33361 0.33781 0.35681 0.39015 0.43063 0.44000 0.44624 0.48773 0.85607 RFO step: Lambda=-1.93000369D-07. 1 2 3 0.00163841 0.00000330 0.00000000 0.00000375 0.00000322 0.00000322 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 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 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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.79214 2.40662 2.78425 2.63161 1.92858 2.64789 2.76251 1.92871 2.94341 2.93781 2.93743 2.09252 2.95016 2.93519 2.93613 2.09199 2.93622 2.93439 2.93523 2.09356 2.93706 2.93644 2.93669 2.09403 2.08990 2.09490 2.09426 2.09879 2.09446 2.09440 2.09477 2.09417 2.09748 2.09533 2.09525 2.88031 2.09038 2.09399 2.08792 2.08572 2.12277 2.06540 2.09254 2.11099 2.11866 2.05226 1.89022 1.93459 1.89597 1.90422 1.91867 1.91995 1.88967 1.93114 1.89289 1.90808 1.91838 1.92335 1.90945 1.90651 1.91143 1.90953 1.91342 1.91344 1.90515 1.90917 1.91359 1.90920 1.91363 1.91303 1.96322 1.96606 1.82915 1.90399 1.90380 1.89455 1.91657 1.91438 1.91873 1.92004 1.92266 1.87101 1.91582 1.93825 1.91093 1.92264 1.92158 1.85382 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-0.00015 -0.00001 -0.00005 -0.00011 0.00003 -0.00001 0.00020 -0.00011 0.00012 0.00032 0.00001 -0.00004 0.00017 -0.00014 2.79227 2.40662 2.78458 2.63184 1.92873 2.64782 2.76253 1.92867 2.94325 2.93780 2.93743 2.09255 2.95029 2.93520 2.93604 2.09196 2.93631 2.93439 2.93530 2.09355 2.93715 2.93651 2.93660 2.09401 2.08994 2.09489 2.09431 2.09878 2.09450 2.09441 2.09478 2.09418 2.09753 2.09536 2.09527 2.88049 2.09018 2.09395 2.08799 2.08565 2.12280 2.06540 2.09239 2.11075 2.11893 2.05201 1.89028 1.93442 1.89596 1.90444 1.91846 1.92005 1.88974 1.93095 1.89290 1.90813 1.91847 1.92332 1.90937 1.90662 1.91140 1.90952 1.91343 1.91345 1.90510 1.90910 1.91367 1.90920 1.91367 1.91302 1.96299 1.96568 1.82970 1.90405 1.90384 1.89454 1.91646 1.91434 1.91875 1.92008 1.92280 1.87095 1.91583 1.93804 1.91095 1.92226 1.92179 1.85419 1.91567 1.91898 1.91740 1.92165 1.92074 1.86895 1.91696 1.91195 1.93230 1.92050 1.92404 1.85733 1.91451 1.92023 1.92131 1.91845 1.91966 1.86928 2.15048 2.12797 2.00474 1.95989 1.86060 1.93386 1.91684 1.90366 1.88735 1.88718 1.85868 1.85829 1.95407 1.95580 1.94358 2.24226 -1.88068 0.17591 -0.97672 1.18353 -3.04307 -0.04126 3.10089 -3.10429 0.03786 -0.00615 3.13489 -3.08761 0.05344 -2.08594 0.01400 2.06367 0.99775 3.09769 -1.13582 -3.00519 1.08389 -0.98297 1.18940 -1.00470 -3.07156 -0.92203 -3.11614 1.10019 -1.05966 3.11156 1.05850 1.04766 -1.06431 -3.11737 -3.12859 1.04263 -1.01043 1.03560 -1.09406 -3.13605 -1.04448 3.10904 1.06705 3.13274 1.00307 -1.03892 3.00502 -1.08561 0.98706 -1.18746 1.00510 3.07776 0.92389 3.11645 -1.09407 1.06174 -1.05463 -3.10722 -1.04322 3.12359 1.07100 3.12666 1.01029 -1.04230 -1.03808 3.13383 1.09079 1.04155 -1.06973 -3.11277 -3.13128 1.04062 -1.00242 1.04065 -3.13402 -1.07507 -1.04917 1.05934 3.11830 3.13817 -1.03651 1.02245 -1.04223 1.07253 3.12874 1.04580 -3.12262 -1.06641 -3.13851 -1.02374 1.03247 1.04535 -3.12538 -1.06929 -1.04437 1.06808 3.12417 3.13995 -1.03078 1.02531 -1.04363 1.09542 3.13457 1.04473 -3.09940 -1.06025 -3.14021 -1.00116 1.03799 1.04681 -3.13025 -1.08696 -1.04149 1.06464 3.10792 -3.13979 -1.03367 1.00962 -1.04410 3.12555 1.07153 1.04173 -1.07180 -3.12582 3.14044 1.02691 -1.02712 -1.09495 -3.13715 0.94776 3.12118 1.07898 -1.11930 1.05566 -0.98653 3.09837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000016 0.009046 0.001638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.637499e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 17 15 9 15 33 15 16 34 9 10 11 18 9 12 13 19 10 12 14 20 11 13 14 21 22 23 24 25 26 27 28 29 30 31 32 17 35 36 37 38 1.4775 1.2735 1.4734 1.3926 1.0206 1.4012 1.4619 1.0206 1.5576 1.5546 1.5544 1.1073 1.5612 1.5532 1.5537 1.107 1.5538 1.5528 1.5533 1.1079 1.5542 1.5539 1.554 1.1081 1.1059 1.1086 1.1082 1.1106 1.1083 1.1083 1.1085 1.1082 1.1099 1.1088 1.1088 1.5242 1.1062 1.1081 1.1049 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 15 15 15 16 9 9 9 10 10 11 9 9 9 12 12 13 10 10 10 12 12 14 11 11 11 13 13 14 3 3 3 5 5 6 5 5 5 7 7 23 5 5 5 8 8 25 6 6 6 7 7 27 6 6 6 8 8 29 7 7 7 8 8 31 2 2 3 4 4 4 17 17 35 1 1 1 16 16 37 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 33 33 16 34 34 10 11 18 11 18 18 12 13 19 13 19 19 12 14 20 14 20 20 13 14 21 14 21 21 5 6 22 6 22 22 7 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 3 4 4 17 35 36 35 36 36 16 37 38 37 38 38 121.6258 118.3384 119.8936 120.9507 121.3903 117.5858 108.3019 110.8439 108.631 109.1039 109.9317 110.0048 108.2701 110.6464 108.4545 109.3249 109.9152 110.1998 109.4037 109.2348 109.5168 109.408 109.631 109.632 109.1571 109.3872 109.6407 109.3893 109.6431 109.6085 112.4839 112.6468 104.8028 109.0907 109.0795 108.5498 109.8111 109.6858 109.9349 110.0104 110.1601 107.2009 109.7686 111.0533 109.4883 110.1591 110.0983 106.2162 109.7596 109.9495 109.8575 110.1003 110.0548 107.0822 109.8312 109.5454 110.717 110.0314 110.2431 106.4177 109.6886 110.0178 110.0815 109.9255 109.9882 107.1052 123.2072 121.921 114.8717 112.3092 106.5991 110.8136 109.833 109.0387 108.1434 108.139 106.511 106.4682 111.9339 112.0654 111.3573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 15 15 15 33 33 33 9 9 33 33 16 16 34 34 15 15 15 34 34 34 10 10 10 11 11 11 18 18 18 9 9 9 11 11 11 18 18 18 9 9 9 10 10 10 18 18 18 12 12 12 13 13 13 19 19 19 9 9 9 13 13 13 19 19 19 9 9 9 12 12 12 19 19 19 12 12 12 14 14 14 20 20 20 10 10 10 14 14 14 20 20 20 10 10 10 12 12 12 20 20 20 13 13 13 14 14 14 21 21 21 11 11 11 14 14 14 21 21 21 11 11 11 13 13 13 21 21 21 4 4 4 35 35 35 36 36 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 5 6 22 5 6 22 2 4 2 4 2 3 2 3 17 35 36 17 35 36 3 6 22 3 6 22 3 6 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 3 5 22 3 5 22 3 5 22 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 5 23 24 5 23 24 5 23 24 6 27 28 6 27 28 6 27 28 8 31 32 8 31 32 8 31 32 5 25 26 5 25 26 5 25 26 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 1 37 38 1 37 38 1 37 128.384 -107.8209 10.0057 -55.9558 67.8393 -174.3341 -2.4257 177.6282 -178.0197 2.0342 -0.2788 179.668 -177.0936 2.8532 -119.6702 0.6606 118.1083 57.2621 177.5929 -64.9593 -172.1432 62.1086 -56.3108 68.2007 -57.5475 -175.9669 -52.7742 -178.5224 63.0581 -60.704 178.2866 60.6503 60.0388 -60.9706 -178.6069 -179.2505 59.74 -57.8962 59.3276 -62.7286 -179.7063 -59.847 178.0969 61.1191 179.4872 57.431 -59.5468 172.1289 -62.2171 56.5335 -68.0821 57.5719 176.3225 52.8979 178.552 -62.6974 60.8411 -60.4151 -178.0179 -59.7736 178.9702 61.3674 179.1462 57.8901 -59.7128 -59.4741 179.5669 62.5071 59.6796 -61.2794 -178.3393 -179.4132 59.6278 -57.4321 59.6099 -179.5764 -61.6092 -60.1279 60.6858 178.653 179.7921 -59.3942 58.573 -59.7069 61.4586 179.271 59.9244 -178.9102 -61.0978 -179.8192 -58.6538 59.1586 59.8943 -179.0683 -61.2616 -59.8408 61.1966 179.0033 179.9034 -59.0592 58.7476 -59.7959 62.7917 179.6066 59.8623 -177.5502 -60.7353 -179.9171 -57.3296 59.4853 59.978 -179.3562 -62.2851 -59.6789 60.987 178.0581 -179.9022 -59.2364 57.8347 -59.8228 179.0841 61.3893 59.6924 -61.4007 -179.0955 179.9369 58.8439 -58.851 -62.7356 -179.7567 54.3088 178.8238 61.8027 -64.1318 60.4873 -56.5339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.15030319999988 AuxInfo=1/0/N:17,16,14,10,12,11,13,7,8,5,6,9,15,1,4,3,2/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,17.1/rA:38FO1NNCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s4;s1s16;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.419917 0.000000 4.855437 2.317025 0.000000 3.034340 2.320001 2.395658 0.000000 6.984180 4.207774 2.487063 4.871091 0.000000 7.218157 3.490603 2.536466 4.414463 2.539754 0.000000 9.115775 5.476167 4.344271 6.617943 2.527313 2.525262 0.000000 8.383278 5.568674 3.684215 5.775428 2.525841 2.524752 2.522503 0.000000 6.189366 2.807388 1.490920 3.753491 1.554358 1.556041 2.937464 2.984165 0.000000 8.313655 5.074191 3.818421 6.181510 1.544929 2.965298 1.545344 2.957037 2.497739 0.000000 7.506830 5.175619 3.049716 5.273298 1.542868 2.965337 2.955350 1.544232 2.553639 2.518417 0.000000 8.510637 4.502032 3.851507 5.830937 2.968281 1.544063 1.544899 2.956326 2.500561 2.526376 3.567059 0.000000 7.718792 4.611198 3.085456 4.852276 2.963899 1.541761 2.956176 1.544284 2.551917 3.565917 2.523961 2.518795 0.000000 9.519422 6.251763 4.688800 6.918586 2.960873 2.959057 1.544519 1.544526 3.570218 2.521638 2.519454 2.520289 2.521025 0.000000 3.978864 1.223165 1.410986 1.428335 3.758680 3.286511 5.376803 4.947079 2.487938 4.923422 4.452896 4.576039 4.060124 5.883196 0.000000 2.379325 2.760312 3.729578 1.483397 6.158774 5.600916 7.833205 7.200717 4.960278 7.378103 6.706074 6.922403 6.196001 8.269791 2.473050 0.000000 1.374126 3.354267 4.371028 2.527965 6.572064 6.504178 8.476920 8.027496 5.560739 7.771394 7.281579 7.715119 7.215979 9.036498 3.225203 1.533958 0.000000 6.541535 4.330395 2.682882 4.877836 1.112773 3.507469 3.497958 3.494296 2.192621 2.189975 2.184943 3.976199 3.969551 3.969041 3.855214 6.085091 6.246723 0.000000 6.961133 3.042752 2.759166 4.062787 3.506203 1.113117 3.495457 3.495085 2.192331 3.971646 3.972145 2.187729 2.186403 3.968414 3.023242 5.074746 6.120720 4.354461 0.000000 10.091475 6.316586 5.387909 7.638492 3.493590 3.492177 1.112510 3.491090 3.936274 2.183693 3.961186 2.183924 3.963042 2.184864 6.348954 8.795833 9.399464 4.345522 4.343480 0.000000 8.932949 6.454654 4.462813 6.355065 3.492462 3.491341 3.490666 1.112537 3.996680 3.963359 2.183832 3.962078 2.183902 2.184175 5.716762 7.811107 8.694799 4.341408 4.342676 4.340341 0.000000 6.176159 2.420887 2.113839 4.000237 2.200969 2.193607 3.265076 3.975910 1.125189 2.694883 3.522822 2.691250 3.516032 4.271317 2.587582 4.953484 5.380797 2.551977 2.537217 4.063455 5.037108 0.000000 8.992730 6.063738 4.648848 7.027160 2.184205 3.973738 2.187482 3.355891 3.471191 1.104144 2.771037 3.491460 4.317732 2.774630 5.836183 8.257276 8.561793 2.517270 5.022829 2.513314 4.179197 3.710041 0.000000 8.256380 4.860878 4.078985 6.303314 2.191037 3.372835 2.189689 3.969280 2.742800 1.104212 3.487363 2.788149 4.324458 3.489148 4.952770 7.342589 7.605297 2.521378 4.197147 2.512218 5.017450 2.463245 1.764143 0.000000 6.800605 5.053545 2.755476 4.678483 2.191886 3.383849 3.971173 2.190523 2.840163 3.488669 1.102920 4.333866 2.794556 3.487741 4.124900 6.141584 6.726333 2.514223 4.210293 5.017791 2.510792 3.875285 3.773112 4.347354 0.000000 8.242794 6.151111 4.031346 6.231323 2.180729 3.971777 3.347351 2.185612 3.511490 2.765054 1.105047 4.313756 3.489305 2.766707 5.439638 7.654644 8.114827 2.512577 5.021894 4.168909 2.514784 4.357988 2.557941 3.770358 1.760496 0.000000 8.459537 4.241972 4.110731 5.949697 3.377238 2.189260 2.191013 3.969454 2.745744 2.790034 4.327132 1.104532 3.486701 3.489301 4.597357 6.870878 7.545596 4.204608 2.515136 2.514197 5.017039 2.459404 3.793949 2.596365 5.069189 5.048516 0.000000 9.303176 5.228859 4.694826 6.490689 3.976583 2.184234 2.187773 3.354869 3.474214 3.491989 4.318375 1.104161 2.772645 2.773202 5.327181 7.547482 8.472906 5.026876 2.517066 2.514870 4.177165 3.705079 4.343371 3.792435 5.059572 5.038903 1.763649 0.000000 8.572412 5.324558 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 F 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 1.13092 0.86145 1.01677 0.91876 1.38283 1.15754 1.40625 0.47928 0.35712 0.50233 1.13241 0.85929 0.96675 0.83683 1.27858 1.06073 1.08417 0.43237 0.26353 0.35051 1.15920 0.83106 0.82015 0.76152 0.95138 1.04942 1.09623 0.15751 0.27183 0.32629 1.15925 0.83108 0.82688 0.73779 0.94156 0.99251 1.14861 0.14789 0.18400 0.42790 1.17431 0.81408 0.71869 0.59284 0.87645 0.86787 0.87668 0.05196 0.07499 0.08550 1.17431 0.81408 0.71987 0.58829 0.87905 0.88258 0.85886 0.07393 0.11299 0.01974 1.17432 0.81417 0.71998 0.57901 0.88561 0.86445 0.86704 0.09456 0.04054 0.04866 1.17431 0.81416 0.71985 0.57837 0.86252 0.87088 0.88439 0.02111 0.05629 0.09275 1.17439 0.81405 0.72511 0.62192 0.79314 0.88625 0.89559 0.01815 0.05078 0.10591 1.17428 0.81416 0.72070 0.64665 0.87973 0.89729 0.88860 0.12985 0.16238 0.16537 1.17427 0.81417 0.72047 0.64640 0.89810 0.89041 0.87939 0.21127 0.16640 0.10435 1.17428 0.81417 0.72064 0.64949 0.87573 0.88611 0.90481 0.11375 0.15156 0.18997 1.17427 0.81417 0.72024 0.64599 0.89495 0.88527 0.88840 0.19127 0.12988 0.15705 1.17428 0.81418 0.72142 0.64350 0.88339 0.89844 0.88399 0.16069 0.16955 0.12647 1.17447 0.81437 0.79362 0.15383 0.85979 0.84266 0.80449 0.07862 0.10531 0.12740 1.17432 0.81428 0.73330 0.62965 0.79926 0.92927 0.90694 0.08529 0.19121 0.14515 1.17445 0.81419 0.76805 0.55193 0.94177 0.68829 0.93679 0.15865 0.04397 0.11659 0.51528 0.26410 0.51523 0.24768 0.51752 0.28437 0.51782 0.28380 0.50573 0.23707 0.51678 0.28255 0.51652 0.27205 0.52031 0.28743 0.51565 0.27317 0.51613 0.27047 0.51628 0.28414 0.51560 0.27604 0.51884 0.28153 0.51711 0.28028 0.51725 0.28019 0.50059 0.22112 0.49896 0.21326 0.49944 0.25851 0.50799 0.25509 0.51604 0.29530 0.51309 0.26786 1.7949 -1.1345 -1.3312 2.5061 -102.0029 -105.3490 -101.0798 -4.2715 2.9764 0.5618 0.8077 -2.5384 1.7308 -4.2715 2.9764 0.5618 -0.9642 -0.6448 13.3321 10.8285 50.6864 -2.4885 -8.3117 -1.0769 -3.7609 -3.5374 -5754.8838 -721.7174 -654.5827 -299.3098 -27.8766 28.6062 -7.9894 -50.9622 -0.0032 -1109.7521 -1013.3463 -220.7644 2.8595 4.4673 22.8836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.15030319999988 AuxInfo=1/0/N:17,16,14,10,12,11,13,7,8,5,6,9,15,1,4,3,2/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,17.1/rA:38FO1NNCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s4;s1s16;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.931430 0.000000 5.031221 2.346011 0.000000 2.916829 2.339300 2.354581 0.000000 7.142896 4.088598 2.520343 4.755687 0.000000 7.445163 3.854180 2.525740 4.634550 2.540454 0.000000 9.369741 5.591958 4.372865 6.693351 2.543312 2.540583 0.000000 8.308887 5.791951 3.734470 5.948556 2.542847 2.542994 2.540489 0.000000 6.457385 2.869298 1.473364 3.736873 1.557587 1.561159 2.968986 3.004270 0.000000 8.590603 4.971028 3.849790 6.095204 1.554620 2.975368 1.553783 2.973396 2.522640 0.000000 7.420375 5.191614 3.105772 5.266350 1.554421 2.976227 2.976176 1.554224 2.562285 2.532754 0.000000 8.841161 4.778095 3.852025 5.999459 2.976414 1.553236 1.552814 2.975787 2.523911 2.535468 3.584938 0.000000 7.707354 5.006615 3.106389 5.153821 2.973468 1.553734 2.974632 1.553896 2.561611 3.582013 2.532842 2.534538 0.000000 9.578214 6.439661 4.731625 7.061565 2.978883 2.977544 1.553259 1.554029 3.597601 2.533183 2.536561 2.535108 2.536327 0.000000 4.229285 1.273531 1.392588 1.401201 3.665032 3.520525 5.458279 5.105309 2.502378 4.859292 4.457674 4.749500 4.336470 6.016000 0.000000 2.430747 2.831695 3.719758 1.461856 6.055936 5.873996 7.946766 7.381183 4.989162 7.310144 6.689936 7.158219 6.522617 8.435968 2.491451 0.000000 1.477539 3.932937 4.662777 2.480288 6.767897 7.043707 8.918550 8.255316 5.965728 8.086269 7.347849 8.315849 7.598421 9.361677 3.568421 1.524195 0.000000 6.712873 4.006066 2.711200 4.602957 1.107311 3.498327 3.508423 3.508809 2.180419 2.194691 2.195455 3.975439 3.973164 3.984805 3.613522 5.808584 6.301701 0.000000 7.247599 3.582507 2.715500 4.382711 3.495853 1.107033 3.505593 3.510040 2.181031 3.973217 3.975314 2.193052 2.197146 3.984705 3.354514 5.476080 6.793314 4.331436 0.000000 10.396703 6.405980 5.408559 7.696747 3.505784 3.504192 1.107864 3.504432 3.964739 2.189012 3.978051 2.189636 3.978001 2.190040 6.413179 8.897431 9.876816 4.353798 4.352497 0.000000 8.717307 6.703913 4.516075 6.566849 3.506664 3.506537 3.504307 1.108113 4.010541 3.975777 2.191187 3.977979 2.190929 2.190599 5.894953 8.020432 8.835314 4.356227 4.357636 4.350726 0.000000 6.635573 2.335684 2.055846 3.884152 2.185248 2.181471 3.288075 3.978440 1.105929 2.711922 3.513338 2.707177 3.508776 4.285636 2.496619 4.907517 5.905868 2.522983 2.512975 4.090879 5.033058 0.000000 9.203873 5.897152 4.687355 6.892382 2.192459 3.983638 2.195907 3.360785 3.493530 1.108572 2.774332 3.504126 4.327742 2.777977 5.730836 8.122805 8.764608 2.528546 5.025594 2.524438 4.179818 3.729749 0.000000 8.677271 4.659827 4.090570 6.152127 2.195423 3.375352 2.197580 3.986628 2.761542 1.108237 3.501706 2.790844 4.337421 3.503370 4.829534 7.215913 7.994726 2.520361 4.189211 2.521264 5.031315 2.484117 1.784306 0.000000 6.576391 5.080263 2.821733 4.672948 2.211356 3.393969 3.997661 2.199749 2.845833 3.512587 1.110634 4.354217 2.798120 3.508024 4.132349 6.113620 6.674252 2.536740 4.211141 5.040536 2.516939 3.863167 3.787831 4.370485 0.000000 8.110461 6.083023 4.091088 6.162947 2.189555 3.984202 3.364586 2.197250 3.520638 2.772432 1.108338 4.330836 3.503075 2.783457 5.389182 7.562208 8.079601 2.525088 5.027126 4.183302 2.528671 4.349754 2.551761 3.780220 1.774666 0.000000 8.928088 4.446812 4.090343 6.053136 3.372827 2.194443 2.196011 3.987392 2.760127 2.788453 4.337413 1.108307 3.502893 3.504309 4.714428 7.056674 8.229177 4.188095 2.518919 2.521771 5.032286 2.475926 3.800581 2.584878 5.082950 5.056312 0.000000 9.605177 5.616248 4.692647 6.748194 3.986898 2.193407 2.195575 3.369156 3.496648 3.504597 4.335043 1.108505 2.782905 2.784583 5.571574 7.887961 9.127691 5.029351 2.529303 2.524425 4.188609 3.723668 4.358841 3.801623 5.076262 5.057003 1.782945 0.000000 8.557922 5.811777 4.092435 5.997011 3.982855 2.189580 3.365112 2.195989 3.521564 4.330061 3.502459 2.777421 1.108188 2.784234 5.217086 7.306582 8.469114 5.026030 2.528611 4.186398 2.525706 4.345943 5.051618 5.059178 3.806803 4.359188 3.786239 2.564918 0.000000 6.901095 4.876385 2.813175 4.534187 3.383964 2.205940 3.993355 2.200017 2.836532 4.346126 2.794712 3.510221 1.109936 3.507998 3.988479 5.917031 6.949135 4.201136 2.533474 5.037936 2.520835 3.850167 5.064290 5.076625 2.600734 3.806180 4.366033 3.794139 1.776327 0.000000 10.299294 7.105080 5.449927 7.723066 3.989516 3.372197 2.195711 2.195201 4.348469 3.502926 3.504875 2.785086 2.786382 1.108800 6.700999 9.081674 10.105152 5.037525 4.200766 2.523788 2.521453 5.008056 3.790173 4.359437 4.361790 3.794890 3.794944 2.574326 2.574277 3.793947 0.000000 10.150511 7.198226 5.450169 7.776930 3.375275 3.988899 2.196500 2.195978 4.348987 2.783824 2.787382 3.504492 3.505067 1.108759 6.757212 9.167537 9.974388 4.201850 5.037681 2.522735 2.522439 5.010351 2.567643 3.793030 3.792878 2.574252 4.359569 3.795414 3.795314 4.362696 1.783810 0.000000 4.855533 3.248988 1.020562 2.520643 2.819724 2.907659 4.723962 3.495230 2.154033 4.280007 2.870054 4.337518 2.952184 4.751088 2.097021 3.981405 4.795407 3.030341 3.165816 5.814542 4.064431 2.980069 4.992999 4.730639 2.265012 3.841166 4.781630 5.080704 3.946220 2.362995 5.444893 5.414548 0.000000 2.673301 3.255895 2.549405 1.020627 4.864265 4.838268 6.883289 5.761164 4.021988 6.318599 5.074649 6.297098 5.045977 7.029629 2.120101 2.135541 2.782552 4.731761 4.682317 7.941015 6.226526 4.414679 7.037415 6.540517 4.306360 5.934037 6.517177 7.006721 5.891057 4.264765 7.683135 7.697130 2.288228 0.000000 3.397507 2.303014 3.883294 2.069921 6.064306 5.827423 7.802276 7.596297 4.922882 7.151849 6.924233 6.950062 6.715013 8.484236 2.502544 1.106182 2.165846 5.815063 5.381224 8.670421 8.351858 4.599797 8.009002 6.897127 6.506967 7.801951 6.681234 7.697956 7.481530 6.269063 9.128185 9.238030 4.396964 2.987140 0.000000 2.668667 3.574518 4.349237 2.125105 6.811138 6.286737 8.543422 7.854277 5.632424 8.064966 7.330229 7.625963 6.843566 8.959073 3.213518 1.108093 2.157066 6.685812 5.738987 9.505522 8.426574 5.614147 8.926751 8.016698 6.713154 8.261210 7.563804 8.238241 7.508371 6.155459 9.505074 9.757860 4.505126 2.553155 1.793013 0.000000 2.081294 4.635427 5.665985 3.443972 7.780892 7.970484 9.874189 9.309618 6.924079 9.044910 8.424007 9.205851 8.595477 10.383895 4.476116 2.191354 1.104878 7.302597 7.638939 10.802804 9.908136 6.765803 9.742110 8.875827 7.771725 9.160656 9.040820 9.998863 9.430978 7.954833 11.110325 11.018012 5.853890 3.807431 2.543952 2.499229 0.000000 2.079883 3.838614 4.528655 2.734955 6.326553 6.978242 8.597927 8.051863 5.723970 7.609513 6.986030 8.156189 7.576237 9.089355 3.533261 2.192102 1.103717 5.711258 6.880867 9.524449 8.669928 5.618110 8.196924 7.479632 6.364771 7.613353 8.043512 9.056762 8.529904 7.016710 9.919165 9.609754 4.719246 3.060220 2.560366 3.094465 1.824053 0.000000 1.1652207 0.1992252 0.1917984 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= 208 208 208 208 208 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9336 LenP2D= 30824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.27D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 208 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -791.206118041961 -791.172351341971 0.033766699990 -791.481623198610 -0.309271856639 -791.473219095496 0.008404103114 -791.563591596005 -0.090372500509 -791.574154922324 -0.010563326319 -791.574421890689 -0.000266968365 -791.574444080196 -0.000022189506 -791.574446764229 -0.000002684033 -791.573901337984 0.000545426245 -791.573904711570 -0.000003373586 -791.573904483854 0.000000227716 -791.573904788789 -0.000000304935 -791.573904803663 -0.000000014874 -791.573904805702 -0.000000002039 -791.573904805795 -0.000000000093 -791.573904805760 0.000000000035 -791.573904806 17 7.880139757372e+02 -4.456209606101e+03 1.572810569958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.06155380e-01 -4.46366032e-01 -5.23725383e-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 9 8 7 7 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 -0.020357451 -0.061398698 -0.013456900 -0.005320563 0.053655124 0.032886369 -0.001674658 0.013663090 0.000722716 -0.002185011 0.003740042 0.011521724 -0.002945499 0.001287036 0.007591770 -0.004846038 0.006726191 0.000327253 0.006916239 0.004205876 0.004650320 0.003721699 -0.004957764 -0.006883012 -0.009556315 -0.004954304 0.006272862 0.002528665 -0.001337449 0.003151314 0.000740174 -0.001888706 -0.000582244 0.001125992 0.004056949 0.000232102 0.001045499 0.000181236 -0.002551984 0.002879249 -0.000115407 -0.000458861 0.005725057 -0.055746069 -0.035244764 0.004670401 0.013174898 -0.006728349 0.014455860 0.047615335 0.011960643 0.000377399 0.003343639 -0.002263059 0.001175830 -0.002873761 0.002566586 -0.001908093 -0.001051922 -0.001201691 -0.000797020 0.001246362 0.001821685 0.001244240 -0.007480049 -0.010013591 0.002308115 -0.002488675 -0.000057992 -0.001998054 0.002181995 0.001165739 -0.002976701 -0.002295569 -0.002792365 0.001334626 -0.001020348 0.001326964 -0.001671589 0.000297048 0.002468351 0.001950784 0.000702373 -0.002592804 0.001206277 0.001525935 -0.000611737 -0.003308207 -0.002356362 -0.002131699 0.000698565 0.002503972 -0.002278653 0.001131025 -0.002853666 0.001740237 -0.003294172 -0.003044842 -0.001912620 0.003241634 -0.003336642 -0.002592274 0.001322097 -0.010724272 -0.000027537 -0.000601055 -0.000948156 0.006950056 0.001534527 0.004998232 -0.000585248 0.002106472 0.005767328 -0.002389308 0.061398698 0.012236322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -791.588348279542 -791.588478557501 -0.000130277959 -791.588476252972 0.000002304529 -791.588479462299 -0.000003209327 -791.588115435651 0.000364026648 -791.588117238450 -0.000001802799 -791.588116428926 0.000000809524 -791.588117552517 -0.000001123592 -791.588117577599 -0.000000025081 -791.588117579423 -0.000000001824 -791.588117579535 -0.000000000112 -791.588117579557 -0.000000000022 -791.588117580 12 7.875908811966e+02 -4.423169115728e+03 1.556610333657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.243697 -18.716408 -14.017250 -14.012567 -10.016445 -9.973065 -9.938151 -9.925142 -9.898846 -9.897844 -9.895792 -9.895182 -9.891805 -9.889705 -9.886912 -9.886371 -9.885524 -1.058979 -0.945717 -0.844897 -0.829515 -0.780067 -0.699571 -0.692925 -0.692280 -0.677134 -0.606699 -0.597852 -0.573703 -0.541053 -0.529078 -0.523737 -0.516119 -0.506879 -0.473293 -0.452578 -0.429901 -0.425102 -0.405231 -0.405021 -0.400140 -0.395064 -0.383308 -0.375472 -0.365552 -0.358572 -0.358132 -0.346776 -0.344922 -0.342617 -0.339988 -0.330846 -0.303010 -0.292648 -0.287537 -0.286812 -0.285334 -0.284101 -0.283155 -0.246137 -0.244547 -0.241825 -0.208164 -0.204071 -0.196708 0.014773 0.024765 0.042443 0.074978 0.094476 0.098457 0.103951 0.104831 0.107268 0.109002 0.113208 0.123859 0.124958 0.133085 0.136441 0.145358 0.150087 0.156878 0.160430 0.163380 0.164707 0.177067 0.188832 0.192580 0.193268 0.195381 0.199691 0.201833 0.206759 0.214561 0.217407 0.223825 0.227651 0.230272 0.238628 0.245905 0.246145 0.262333 0.268954 0.273970 0.275062 0.284762 0.291481 0.301426 0.302735 0.312745 0.317676 0.328886 0.332475 0.349428 0.354467 0.359919 0.375596 0.384511 0.389574 0.404686 0.417365 0.420907 0.429895 0.431940 0.455509 0.460242 0.484319 0.485657 0.489091 0.496857 0.503654 0.507755 0.514689 0.515835 0.521212 0.539111 0.552116 0.564189 0.596094 0.604043 0.651817 0.671408 0.672750 0.689858 0.715760 0.730665 0.752358 0.773133 0.790484 0.803200 0.817316 0.830809 0.843569 0.845932 0.859218 0.874146 0.892316 0.926486 0.946065 0.957654 0.969319 0.969894 1.005120 1.010844 1.020313 1.033315 1.046016 1.049687 1.064417 1.070990 1.101604 1.109335 1.118939 1.146600 1.151998 1.165239 1.187410 1.190708 1.195401 1.198984 1.212464 1.238544 1.246901 1.284605 1.312299 1.349982 1.360621 1.407546 1.455691 1.473869 1.488253 1.623656 1.688791 1.833398 22.391612 22.444394 22.455639 22.590428 22.597376 22.600890 22.602725 22.679887 22.679955 22.682585 22.688665 22.694820 22.702503 31.485254 31.535303 41.561348 52.936038 37.170150 29.118290 22.046397 22.045477 15.960367 15.960001 15.957754 15.958635 15.959189 15.958227 15.959148 15.958199 15.957397 15.957387 15.957344 15.957496 15.957324 3.668938 2.316253 2.210742 1.831331 1.360324 1.574898 1.388977 1.393713 1.624889 1.583795 1.425497 1.644391 1.622700 1.321927 1.306734 1.427548 1.436802 1.104044 1.172077 1.744535 1.640652 1.338690 1.417505 1.021851 1.114560 1.563379 1.403313 1.275620 1.296176 1.340607 1.250071 1.336561 1.124228 1.260044 1.995690 1.437435 2.194737 1.923840 1.381681 2.510852 1.398684 1.260700 1.376047 1.367664 1.346651 2.048229 2.343382 1.827694 2.242171 2.196470 1.474571 1.229482 1.257273 1.309315 1.195667 1.183863 1.127773 1.225745 1.235074 1.147230 1.363445 1.181847 1.072149 1.219093 1.376312 1.450576 1.383136 1.430691 1.471657 1.424135 1.378260 1.389932 1.392314 1.501595 1.405592 1.047213 1.244181 1.373622 1.637097 1.554128 1.660024 1.605483 1.605053 1.297875 1.793283 1.517412 1.295031 1.559291 1.450494 1.422536 1.032025 1.236704 1.315091 1.823919 1.525781 1.641556 1.800570 1.679941 1.768873 2.043265 2.395160 2.355110 1.909236 2.261015 2.020852 2.384650 2.158915 2.026150 2.436662 2.474365 2.124205 2.645921 2.313863 2.544947 2.201997 2.298768 2.841896 2.202248 2.242847 2.315974 2.242575 2.207878 2.062805 2.077009 1.749052 2.012442 1.980688 1.413292 1.925538 2.094735 2.060298 2.923842 2.195373 2.154867 2.443340 2.507885 2.484453 2.718295 2.972683 2.775298 2.932813 3.211514 3.117851 3.015933 3.111946 3.055542 2.976697 3.005605 3.100993 3.043206 3.031464 3.178028 3.081833 2.968668 2.883653 2.862613 2.758438 2.826772 2.879235 2.829720 2.776130 2.837622 2.764478 2.843715 2.829879 2.780479 2.744498 2.857333 2.816341 2.954767 2.854123 3.603085 3.181884 3.063742 3.084085 3.741654 5.036593 6.092047 57.397573 57.414810 57.412707 57.389884 57.413921 57.415077 57.416018 57.381761 57.384737 57.390605 57.383189 57.385781 57.390123 80.073623 80.073655 105.846926 135.447132 7.875908811966D+02 PT6806.800S 2018-03-24T11:37:17.000+01:00 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 F O N N 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 -0.213238 -0.265168 -0.424585 -0.397471 -0.133375 -0.123702 -0.088339 -0.074633 -0.085297 -0.479015 -0.505222 -0.480503 -0.501478 -0.475906 0.245442 -0.408662 -0.194689 0.220624 0.237086 0.198106 0.198382 0.257207 0.200669 0.211436 0.192263 0.211176 0.213400 0.199577 0.208359 0.199635 0.202603 0.202562 0.278292 0.287781 0.242058 0.236915 0.188658 0.219052 0.00000 -9.97306 -9.93815 -9.92514 -9.89885 -9.89784 -9.89579 -9.89518 -9.89181 -9.88970 -9.88691 -9.88637 -9.88552 -1.05898 -0.94572 -0.84490 -0.82951 -0.78007 -0.69957 -0.69293 -0.69228 -0.67713 -0.60670 -0.59785 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 F 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 1.13100 0.86142 1.01892 0.93581 1.40692 1.24392 1.25610 0.51121 0.43961 0.45357 1.13250 0.85925 0.96898 0.85515 1.28367 1.04443 1.06012 0.46086 0.31094 0.34520 1.15910 0.83119 0.81427 0.73124 0.95233 1.06818 1.10368 0.15050 0.28790 0.34674 1.15909 0.83129 0.81565 0.70447 0.94373 1.06614 1.11718 0.12567 0.29541 0.35700 1.17433 0.81410 0.71969 0.59417 0.87770 0.86025 0.87479 0.06462 0.05030 0.09873 1.17434 0.81409 0.72041 0.59152 0.87193 0.88041 0.85902 0.04948 0.11633 0.04024 1.17433 0.81417 0.72008 0.58506 0.88584 0.85989 0.86359 0.09512 0.04016 0.04975 1.17434 0.81417 0.71991 0.58469 0.85709 0.87404 0.87718 0.02343 0.07340 0.08085 1.17435 0.81405 0.72510 0.61151 0.78907 0.90380 0.89754 -0.00272 0.07184 0.07965 1.17430 0.81418 0.72057 0.65267 0.87013 0.90120 0.88382 0.10979 0.18028 0.16019 1.17430 0.81418 0.71999 0.65194 0.89029 0.88606 0.87797 0.19294 0.16798 0.11588 1.17430 0.81418 0.72055 0.65295 0.87413 0.88305 0.89926 0.11974 0.15336 0.17723 1.17430 0.81418 0.72002 0.65118 0.89510 0.87585 0.88449 0.20509 0.11018 0.16271 1.17430 0.81419 0.72092 0.64941 0.87863 0.89068 0.88492 0.16063 0.15534 0.13799 1.17449 0.81444 0.79256 0.11975 0.85514 0.82596 0.81138 0.09829 0.10686 0.11445 1.17426 0.81430 0.73345 0.61408 0.79253 0.91056 0.95638 0.04136 0.11761 0.21004 1.17456 0.81414 0.76682 0.58637 0.95963 0.76956 0.79415 0.14929 0.07959 0.10055 0.51757 0.26536 0.51759 0.25975 0.51895 0.28235 0.51921 0.28257 0.51106 0.22498 0.51468 0.28956 0.51470 0.27650 0.51671 0.29794 0.51440 0.27863 0.51458 0.27639 0.51458 0.28923 0.51455 0.28020 0.51615 0.29302 0.51508 0.28622 0.51514 0.28612 0.49911 0.22139 0.49484 0.20764 0.49932 0.24314 0.51152 0.25651 0.51396 0.28540 0.51283 0.27246 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 F O N N 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 -0.258471 -0.321098 -0.445126 -0.415627 -0.128685 -0.117766 -0.087994 -0.079085 -0.064195 -0.467116 -0.491534 -0.468750 -0.493090 -0.467021 0.286671 -0.364565 -0.194652 0.217073 0.222655 0.198701 0.198217 0.263967 0.195761 0.208807 0.185349 0.206967 0.209037 0.196182 0.205247 0.190834 0.198698 0.198744 0.279497 0.297524 0.257536 0.231969 0.200632 0.214709 0.00000 5.64258488e-01 -5.23622096e-01 -4.37077872e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4342 -1.3309 -1.1109 2.2500 -98.8166 -107.7319 -102.2046 -4.0274 -1.9499 -3.2938 4.1011 -4.8142 0.7131 -4.0274 -1.9499 -3.2938 -30.6905 -5.1976 10.9537 17.5520 50.6501 37.6130 -3.4933 -4.5422 0.9740 12.8117 -5823.5044 -777.2685 -645.1641 -349.4332 -279.0605 -30.1422 -48.6925 -47.0447 -38.3351 -1201.4142 -1091.2321 -229.8011 -89.7451 -15.1135 4.6452 0 -791.5881176 9.594E-9 3.833E-5 3.0490636,-3.5792324,0.5301688,-2.9942747,-1.4496911,-2.4488692 C01 [X(C13H21F1N2O1)] 0.5642585 -0.5236221 -0.4370779 @ -0.000008835 -0.000048740 -0.000012930 -0.000016306 0.000042011 -0.000036471 0.000072208 -0.000085315 -0.000042190 0.000081530 -0.000036836 -0.000044003 -0.000008162 0.000028714 -0.000025925 -0.000011501 -0.000002249 -0.000051940 0.000024068 0.000032598 -0.000026954 0.000033881 -0.000046501 0.000015278 0.000039105 0.000013495 0.000061092 -0.000020604 0.000061317 0.000043776 -0.000019010 -0.000028401 0.000088363 -0.000007641 0.000014399 -0.000023454 0.000003830 -0.000002378 0.000001067 -0.000024246 0.000002284 0.000007280 -0.000138267 0.000047961 0.000004150 -0.000007572 -0.000003760 -0.000025674 0.000057373 -0.000015662 0.000115551 0.000002043 0.000047713 0.000042743 0.000001308 -0.000030458 -0.000045355 -0.000009318 0.000043820 -0.000017034 0.000011642 -0.000018284 0.000041264 0.000010669 0.000025290 -0.000015110 0.000006428 0.000068580 0.000017658 -0.000012993 0.000062793 -0.000002140 0.000007669 0.000025146 0.000035285 0.000013634 0.000026660 0.000075827 -0.000011615 0.000031345 -0.000051942 -0.000000449 -0.000005941 -0.000049236 -0.000003032 -0.000037564 -0.000017457 -0.000011579 -0.000061592 0.000012400 0.000002517 -0.000014119 -0.000008854 0.000007813 0.000014855 0.000036905 -0.000025828 -0.000042935 -0.000026424 -0.000028641 -0.000051768 0.000048866 -0.000008096 -0.000032178 -0.000075923 0.000034301 0.000000560 -0.000033226 -0.000030648 -0.000042327 -0.000017259 -0.000005678 0.000017467 0.000001998 219.15030319999988 AuxInfo=1/0/N:17,16,14,10,12,11,13,7,8,5,6,9,15,1,4,3,2/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,17.1/rA:38FO1NNCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s4;s1s16;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000280781 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H21FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.15030319999988 0 1 AuxInfo=1/0/N:17,16,14,10,12,11,13,7,8,5,6,9,15,1,4,3,2/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,17.1/rA:38FO1NNCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s4;s1s16;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17911.inp" -scrdir="/scratch/" chk=000280781-Freq.chk nprocshared=4 mem=3GB #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 000280781 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 19 16 14 14 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 18.9984033 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000602 0.000124 0.113067 0.027801 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.380786e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.3797989779 212 492 212 65 65 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 38 38 38 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 0 219.15030319999988 AuxInfo=1/0/N:17,16,14,10,12,11,13,7,8,5,6,9,15,1,4,3,2/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,17.1/rA:38FO1NNCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s4;s1s16;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.931429 0.000000 5.031220 2.346011 0.000000 2.916829 2.339300 2.354581 0.000000 7.142895 4.088597 2.520342 4.755687 0.000000 7.445163 3.854180 2.525740 4.634550 2.540454 0.000000 9.369741 5.591958 4.372866 6.693351 2.543313 2.540583 0.000000 8.308887 5.791951 3.734470 5.948556 2.542848 2.542994 2.540488 0.000000 6.457384 2.869297 1.473364 3.736872 1.557587 1.561159 2.968987 3.004270 0.000000 8.590603 4.971028 3.849790 6.095204 1.554621 2.975368 1.553784 2.973397 2.522641 0.000000 7.420375 5.191614 3.105772 5.266350 1.554421 2.976227 2.976176 1.554225 2.562285 2.532755 0.000000 8.841160 4.778095 3.852025 5.999459 2.976414 1.553235 1.552814 2.975787 2.523911 2.535468 3.584938 0.000000 7.707354 5.006616 3.106388 5.153821 2.973468 1.553734 2.974632 1.553896 2.561612 3.582014 2.532842 2.534538 0.000000 9.578214 6.439660 4.731625 7.061564 2.978884 2.977543 1.553258 1.554029 3.597601 2.533183 2.536561 2.535107 2.536327 0.000000 4.229285 1.273530 1.392589 1.401201 3.665032 3.520526 5.458280 5.105310 2.502378 4.859292 4.457675 4.749500 4.336471 6.016000 0.000000 2.430746 2.831695 3.719758 1.461856 6.055935 5.873996 7.946767 7.381183 4.989161 7.310145 6.689936 7.158219 6.522617 8.435968 2.491451 0.000000 1.477539 3.932937 4.662778 2.480289 6.767896 7.043707 8.918550 8.255316 5.965727 8.086270 7.347849 8.315849 7.598421 9.361677 3.568421 1.524194 0.000000 6.712874 4.006065 2.711200 4.602957 1.107311 3.498327 3.508423 3.508809 2.180419 2.194690 2.195455 3.975439 3.973164 3.984805 3.613523 5.808584 6.301702 0.000000 7.247599 3.582507 2.715500 4.382711 3.495853 1.107033 3.505593 3.510039 2.181031 3.973218 3.975314 2.193051 2.197146 3.984705 3.354514 5.476081 6.793315 4.331436 0.000000 10.396703 6.405980 5.408559 7.696747 3.505785 3.504192 1.107864 3.504433 3.964740 2.189013 3.978051 2.189636 3.978002 2.190041 6.413180 8.897431 9.876816 4.353798 4.352496 0.000000 8.717307 6.703913 4.516075 6.566849 3.506665 3.506537 3.504307 1.108114 4.010542 3.975778 2.191187 3.977978 2.190930 2.190599 5.894954 8.020432 8.835315 4.356227 4.357636 4.350727 0.000000 6.635573 2.335684 2.055846 3.884152 2.185248 2.181471 3.288075 3.978440 1.105929 2.711922 3.513338 2.707176 3.508776 4.285636 2.496620 4.907517 5.905869 2.522983 2.512974 4.090878 5.033059 0.000000 9.203872 5.897151 4.687355 6.892381 2.192459 3.983638 2.195907 3.360785 3.493530 1.108571 2.774332 3.504126 4.327742 2.777977 5.730836 8.122804 8.764608 2.528545 5.025593 2.524438 4.179818 3.729748 0.000000 8.677271 4.659827 4.090571 6.152127 2.195424 3.375352 2.197581 3.986629 2.761543 1.108238 3.501707 2.790844 4.337422 3.503369 4.829535 7.215913 7.994727 2.520360 4.189211 2.521264 5.031316 2.484116 1.784306 0.000000 6.576391 5.080263 2.821733 4.672948 2.211355 3.393969 3.997660 2.199750 2.845833 3.512587 1.110634 4.354217 2.798120 3.508024 4.132349 6.113620 6.674252 2.536740 4.211140 5.040536 2.516940 3.863167 3.787831 4.370485 0.000000 8.110461 6.083023 4.091088 6.162947 2.189556 3.984202 3.364586 2.197251 3.520639 2.772432 1.108338 4.330836 3.503075 2.783456 5.389183 7.562208 8.079602 2.525088 5.027126 4.183303 2.528671 4.349754 2.551762 3.780221 1.774666 0.000000 8.928087 4.446812 4.090343 6.053135 3.372827 2.194443 2.196011 3.987392 2.760127 2.788453 4.337413 1.108308 3.502892 3.504308 4.714428 7.056674 8.229177 4.188094 2.518919 2.521771 5.032286 2.475925 3.800580 2.584877 5.082949 5.056311 0.000000 9.605177 5.616248 4.692646 6.748194 3.986898 2.193406 2.195575 3.369156 3.496648 3.504597 4.335043 1.108505 2.782905 2.784583 5.571574 7.887961 9.127691 5.029351 2.529303 2.524425 4.188610 3.723667 4.358841 3.801623 5.076262 5.057004 1.782945 0.000000 8.557922 5.811777 4.092434 5.997011 3.982855 2.189580 3.365112 2.195989 3.521564 4.330061 3.502458 2.777420 1.108188 2.784233 5.217087 7.306582 8.469114 5.026030 2.528611 4.186398 2.525706 4.345943 5.051618 5.059178 3.806803 4.359187 3.786239 2.564919 0.000000 6.901095 4.876385 2.813175 4.534187 3.383965 2.205940 3.993355 2.200018 2.836532 4.346127 2.794712 3.510221 1.109936 3.507998 3.988480 5.917031 6.949135 4.201137 2.533474 5.037936 2.520836 3.850167 5.064290 5.076626 2.600734 3.806180 4.366033 3.794140 1.776327 0.000000 10.299293 7.105079 5.449926 7.723065 3.989516 3.372197 2.195710 2.195200 4.348469 3.502926 3.504875 2.785085 2.786382 1.108800 6.700999 9.081674 10.105152 5.037524 4.200765 2.523787 2.521453 5.008055 3.790173 4.359436 4.361790 3.794890 3.794943 2.574326 2.574277 3.793947 0.000000 10.150511 7.198226 5.450168 7.776929 3.375275 3.988899 2.196500 2.195977 4.348987 2.783824 2.787382 3.504492 3.505067 1.108759 6.757212 9.167537 9.974388 4.201850 5.037681 2.522736 2.522438 5.010351 2.567644 3.793030 3.792878 2.574252 4.359569 3.795415 3.795313 4.362696 1.783810 0.000000 4.855532 3.248988 1.020562 2.520643 2.819724 2.907659 4.723962 3.495230 2.154033 4.280008 2.870054 4.337517 2.952184 4.751088 2.097022 3.981405 4.795407 3.030342 3.165816 5.814543 4.064432 2.980070 4.992999 4.730640 2.265011 3.841166 4.781630 5.080705 3.946220 2.362995 5.444893 5.414548 0.000000 2.673301 3.255895 2.549404 1.020627 4.864265 4.838268 6.883289 5.761164 4.021987 6.318600 5.074649 6.297098 5.045977 7.029629 2.120101 2.135541 2.782552 4.731761 4.682317 7.941015 6.226527 4.414679 7.037415 6.540518 4.306360 5.934037 6.517176 7.006721 5.891057 4.264765 7.683135 7.697130 2.288228 0.000000 3.397507 2.303014 3.883294 2.069921 6.064305 5.827423 7.802276 7.596297 4.922882 7.151849 6.924233 6.950062 6.715013 8.484235 2.502544 1.106181 2.165845 5.815063 5.381224 8.670421 8.351858 4.599797 8.009001 6.897127 6.506967 7.801951 6.681233 7.697955 7.481530 6.269062 9.128184 9.238030 4.396964 2.987139 0.000000 2.668666 3.574518 4.349238 2.125105 6.811138 6.286738 8.543422 7.854278 5.632423 8.064966 7.330229 7.625963 6.843566 8.959072 3.213518 1.108093 2.157066 6.685812 5.738988 9.505522 8.426575 5.614148 8.926751 8.016698 6.713154 8.261210 7.563804 8.238241 7.508371 6.155459 9.505074 9.757861 4.505126 2.553154 1.793013 0.000000 2.081294 4.635427 5.665986 3.443973 7.780892 7.970485 9.874190 9.309619 6.924079 9.044911 8.424007 9.205851 8.595478 10.383894 4.476115 2.191354 1.104878 7.302598 7.638939 10.802805 9.908137 6.765803 9.742110 8.875828 7.771725 9.160656 9.040820 9.998863 9.430978 7.954833 11.110325 11.018013 5.853890 3.807431 2.543952 2.499228 0.000000 2.079883 3.838614 4.528656 2.734955 6.326552 6.978243 8.597928 8.051864 5.723969 7.609514 6.986030 8.156189 7.576238 9.089355 3.533261 2.192101 1.103717 5.711258 6.880867 9.524450 8.669929 5.618111 8.196924 7.479632 6.364771 7.613353 8.043512 9.056762 8.529904 7.016710 9.919164 9.609755 4.719246 3.060220 2.560366 3.094465 1.824053 0.000000 C13H21FN2O 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 0 219.15030319999988 AuxInfo=1/0/N:17,16,14,10,12,11,13,7,8,5,6,9,15,1,4,3,2/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,17.1/rA:38FO1NNCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s4;s1s16;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1652207 0.1992252 0.1917984 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= 10440 NPrTT= 52423 LenC2= 9336 LenP2D= 30824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.27D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 207 207 207 207 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -791.221342117364 -791.137666802270 0.083675315094 -791.468197662131 -0.330530859861 -791.446995790374 0.021201871757 -791.550169744662 -0.103173954288 -791.587562285676 -0.037392541014 -791.587897009501 -0.000334723824 -791.587944027673 -0.000047018173 -791.587948054520 -0.000004026847 -791.587744135106 0.000203919414 -791.587745362779 -0.000001227672 -791.587744952445 0.000000410334 -791.587745522802 -0.000000570357 -791.587745540716 -0.000000017914 -791.587745542034 -0.000000001318 -791.587745542170 -0.000000000136 -791.587745542172 -0.000000000002 -791.587745542 17 7.875928202383e+02 -4.423170892811e+03 1.556610528053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 402653184 MDV= 147602496 LenX= 147602496 LenY= 147557111 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737150. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.56D-15 1.00D-09 XBig12= 1.61D+02 5.70D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 5.85D+01 2.61D+00. 114 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 1.39D-01 3.35D-02. 114 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 6.48D-05 7.38D-04. 64 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 5.71D-09 6.29D-06. 4 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 3.25D-13 5.19D-08. 1 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 2.74D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 525 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.172 -1.310 136.193 -2.795 -2.331 123.466 255.144 -0.222 253.218 -6.153 -12.100 204.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2615.600S 2018-03-24T11:48:27.000+01:00 -24.24370 -18.71642 -14.01725 -14.01258 -10.01644 -9.97307 -9.93816 -9.92513 -9.89881 -9.89780 -9.89577 -9.89516 -9.89176 -9.88970 -9.88688 -9.88634 -9.88552 -1.05898 -0.94572 -0.84490 -0.82952 -0.78003 -0.69957 -0.69293 -0.69228 -0.67713 -0.60670 -0.59785 -0.57371 -0.54106 -0.52908 -0.52373 -0.51612 -0.50688 -0.47325 -0.45256 -0.42990 -0.42510 -0.40523 -0.40502 -0.40013 -0.39504 -0.38331 -0.37547 -0.36555 -0.35857 -0.35814 -0.34679 -0.34492 -0.34264 -0.33999 -0.33085 -0.30302 -0.29265 -0.28754 -0.28682 -0.28534 -0.28411 -0.28316 -0.24614 -0.24455 -0.24183 -0.20817 -0.20408 -0.19672 0.01477 0.02476 0.04245 0.07502 0.09448 0.09848 0.10396 0.10483 0.10727 0.10901 0.11321 0.12389 0.12497 0.13308 0.13648 0.14538 0.15009 0.15688 0.16043 0.16338 0.16471 0.17707 0.18884 0.19258 0.19328 0.19538 0.19969 0.20185 0.20678 0.21457 0.21741 0.22384 0.22768 0.23028 0.23863 0.24595 0.24615 0.26233 0.26899 0.27397 0.27507 0.28477 0.29149 0.30145 0.30274 0.31275 0.31767 0.32891 0.33248 0.34943 0.35448 0.35993 0.37562 0.38454 0.38960 0.40475 0.41737 0.42093 0.43006 0.43198 0.45551 0.46026 0.48432 0.48567 0.48910 0.49694 0.50368 0.50779 0.51476 0.51585 0.52126 0.53913 0.55216 0.56420 0.59610 0.60406 0.65183 0.67142 0.67289 0.68986 0.71586 0.73060 0.75245 0.77315 0.79056 0.80320 0.81739 0.83097 0.84364 0.84594 0.85925 0.87422 0.89230 0.92650 0.94614 0.95773 0.96932 0.96991 1.00512 1.01087 1.02032 1.03331 1.04604 1.04968 1.06443 1.07101 1.10162 1.10936 1.11895 1.14662 1.15205 1.16526 1.18742 1.19073 1.19540 1.19899 1.21253 1.23863 1.24696 1.28469 1.31235 1.34998 1.36062 1.40760 1.45572 1.47388 1.48825 1.62365 1.68882 1.83340 22.39162 22.44441 22.45565 22.59043 22.59739 22.60091 22.60275 22.67991 22.67999 22.68260 22.68869 22.69484 22.70253 31.48525 31.53529 41.56134 52.93604 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 F O N N 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 -0.258484 -0.321162 -0.445376 -0.415784 -0.127186 -0.117518 -0.087593 -0.078164 -0.064460 -0.467884 -0.492265 -0.468784 -0.493658 -0.467119 0.286927 -0.364559 -0.194512 0.216974 0.222540 0.198674 0.198160 0.264048 0.195727 0.208805 0.185282 0.206872 0.208991 0.196203 0.205320 0.190883 0.198652 0.198630 0.279533 0.297535 0.257537 0.231969 0.200599 0.214649 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 F O N N C C C C C C C C C C C C C -0.258484 -0.321162 -0.165844 -0.118249 0.089787 0.105021 0.111080 0.119997 0.199588 -0.063351 -0.100111 -0.063589 -0.097455 -0.069837 0.286927 0.124947 0.220736 0.00000 -5.40084355e-01 6.81357548e-01 -1.64408818e-01 1.86171827e+02 -1.31042222e+00 1.36192732e+02 -2.79509426e+00 -2.33051474e+00 1.23466446e+02 -41.4986 -18.9378 -4.9949 -0.0006 -0.0004 0.0005 9.7796 17.5354 48.9694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.5445 -10.0740 48.3363 67.4873 88.1069 106.2730 179.2588 237.1084 265.2682 274.4243 304.5091 321.2723 344.4896 372.5858 380.2315 422.5896 426.2925 440.6293 447.4990 489.8152 547.0360 561.9309 628.8542 632.8773 658.5721 684.0820 708.5953 756.8920 788.9771 801.1816 811.0895 834.6083 866.0255 869.2144 876.7590 905.9482 912.1411 931.8199 961.5495 978.9935 983.4376 1017.4037 1023.5635 1035.0227 1044.7764 1066.2100 1072.6492 1092.1192 1095.9534 1098.6374 1104.6536 1107.6552 1112.3200 1118.8863 1171.9240 1177.8988 1196.0359 1208.1672 1218.9382 1250.6961 1255.6539 1267.2336 1284.4352 1290.3423 1297.9720 1303.0473 1317.5189 1323.6867 1325.5789 1336.1093 1341.5888 1351.3244 1354.4950 1360.9875 1363.8324 1365.5269 1377.7191 1444.7680 1455.6596 1456.5334 1458.5724 1460.4031 1468.9008 1472.8979 1485.2144 1505.7933 1625.9188 2953.8484 2957.3844 2961.8045 2966.2086 2966.8205 2985.1050 2993.1217 2998.4012 3004.4989 3011.2746 3011.4320 3016.2126 3018.4772 3020.8011 3026.5507 3026.6626 3030.9510 3057.3076 3102.4649 3549.7915 3560.9253 5.3962 3.8448 5.8161 6.0792 4.8756 3.2057 5.7307 4.3505 3.3886 2.9822 1.9897 1.5480 2.2028 2.2448 2.1390 1.8696 1.8847 3.4792 2.8884 2.7416 1.6209 2.5596 3.5787 3.8804 3.7062 4.0266 9.6111 4.1087 2.8793 2.6287 2.7972 3.4139 1.5816 1.5603 2.5489 2.1307 2.1055 2.1438 2.1549 2.1321 3.1083 4.8067 3.1096 1.8135 1.8091 1.5993 2.0308 1.7715 1.9531 1.4370 2.5413 1.0314 1.0174 1.0281 1.8116 1.2309 1.4277 1.1034 1.3870 1.5783 1.3363 1.7115 1.8237 1.9330 2.0614 2.1607 1.4202 1.3321 1.3180 1.4058 1.4315 1.4340 1.3807 1.4067 1.5312 1.4604 1.3642 1.1521 1.1476 1.0916 1.2493 1.1045 1.0901 1.2110 1.1207 2.1294 4.9733 1.0629 1.0626 1.0615 1.0622 1.0605 1.0636 1.0842 1.0841 1.0864 1.0885 1.0985 1.0961 1.1030 1.0573 1.1017 1.0947 1.0942 1.0970 1.1116 1.0767 1.0769 0.0011 0.0002 0.0080 0.0163 0.0223 0.0213 0.1085 0.1441 0.1405 0.1323 0.1087 0.0941 0.1540 0.1836 0.1822 0.1967 0.2018 0.3980 0.3408 0.3875 0.2858 0.4762 0.8338 0.9157 0.9471 1.1102 2.8433 1.3868 1.0560 0.9942 1.0842 1.4011 0.6989 0.6946 1.1544 1.0304 1.0321 1.0967 1.1739 1.2039 1.7712 2.9315 1.9195 1.1446 1.1635 1.0712 1.3767 1.2449 1.3821 1.0219 1.8271 0.7455 0.7417 0.7584 1.4659 1.0062 1.2033 0.9489 1.2142 1.4546 1.2414 1.6194 1.7727 1.8963 2.0462 2.1615 1.4524 1.3752 1.3645 1.4787 1.5180 1.5428 1.4925 1.5352 1.6781 1.6044 1.5256 1.4168 1.4327 1.3645 1.5659 1.3879 1.3858 1.5479 1.4566 2.8448 7.7462 5.4643 5.4754 5.4865 5.5065 5.5000 5.5842 5.7228 5.7426 5.7780 5.8155 5.8695 5.8750 5.9209 5.6846 5.9458 5.9084 5.9225 6.0416 6.3038 7.9937 8.0456 0.0202 0.9608 1.3834 11.4368 11.7365 10.6744 1.5847 1.5484 6.2804 7.5390 0.1523 7.1788 9.9566 6.9780 8.8392 0.1382 0.0357 0.7873 2.8984 4.1942 154.9012 72.9250 0.0664 1.4290 2.2993 0.0372 6.1338 0.4358 0.9912 1.1018 6.8548 28.5702 0.5887 0.0335 14.4909 2.9936 0.0922 9.1858 16.0677 9.7218 22.7816 8.4274 21.9715 1.1059 0.3800 1.3545 4.1555 1.9105 2.6328 3.1325 35.6280 0.1697 1.4251 0.0526 3.8618 0.6236 4.9192 42.1013 47.5997 1.3210 138.7069 78.3468 1.9447 4.3109 0.3107 13.3502 1.2061 3.0828 1.3251 38.9193 1.8276 2.4272 8.6938 4.5290 4.2352 10.5199 0.6946 44.0962 26.3493 2.6618 37.9128 0.6833 19.9218 1.9865 53.7688 645.1105 172.4476 40.4361 32.7615 34.6595 19.8050 34.0312 61.9255 150.4811 140.1914 75.1315 14.7592 29.4989 40.7919 10.8186 42.5401 77.0603 41.8554 45.2508 12.7189 44.6182 15.0705 17.6547 9 8 7 7 6 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