Gaussian 09 GINC-KIMIK2065 CBGUSER 000230617 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:14,11,10,17,15,16,6,12,13,7,8,9,4,5,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:38OONCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4;s3;s1s7;s5;s6;s3;s9;s9;s10;s12;s13;s15s16;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s2;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5469.inp" -scrdir="/scratch/" chk=000230617.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 000230617 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 5 8 5 30 4 7 11 5 6 18 9 10 19 20 8 21 22 23 24 12 13 14 25 26 27 28 29 15 31 16 32 33 34 35 17 36 17 37 38 1.4325 1.4479 1.4339 0.9808 1.4959 1.4913 1.4936 1.5634 1.5431 1.1234 1.5175 1.5344 1.1072 1.1087 1.5321 1.1148 1.1098 1.1036 1.1035 1.4021 1.4004 1.5268 1.107 1.11 1.1023 1.1047 1.0992 1.3968 1.091 1.3981 1.0923 1.0957 1.0957 1.0957 1.3995 1.0885 1.3984 1.0885 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 7 3 3 3 5 5 6 1 1 1 2 2 4 4 4 4 10 10 19 3 3 3 8 8 21 1 1 1 7 7 23 5 5 12 6 6 6 14 14 25 3 3 3 27 27 28 9 9 15 9 9 16 10 10 10 33 33 34 12 12 17 13 13 17 15 15 16 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 8 30 7 11 11 5 6 18 6 18 18 2 4 9 4 9 9 10 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 12 13 13 14 25 26 25 26 26 27 28 29 28 29 29 15 31 31 16 32 32 33 34 35 34 35 35 17 36 36 17 37 37 16 38 38 115.5512 110.6389 111.0853 111.4179 112.0294 113.1573 109.5997 108.117 110.1513 106.8093 108.8721 106.519 114.2515 105.0469 104.9356 110.127 115.658 111.8572 110.101 109.347 110.0537 109.4825 105.8157 113.2515 106.9519 109.2068 110.0957 110.689 106.3516 110.4683 107.8665 101.8728 112.5002 113.1529 110.3552 118.9196 120.9255 120.1545 111.5531 109.976 109.5741 109.9841 110.0918 105.4852 108.2645 114.3333 109.8902 107.9354 107.2894 108.8813 119.8199 119.676 120.5031 119.8113 119.519 120.6675 111.7263 111.6135 111.0394 107.4189 107.4365 107.3783 120.072 119.9126 120.0154 120.0871 119.8562 120.0567 120.0542 119.9455 120.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 30 30 30 7 7 7 11 11 11 4 4 4 11 11 11 4 4 4 7 7 7 3 3 3 6 6 6 18 18 18 3 3 3 5 5 5 18 18 18 1 1 2 2 4 4 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 13 13 5 5 12 12 6 6 6 25 25 25 26 26 26 9 9 31 31 9 9 32 32 12 12 36 36 13 13 37 37 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 8 8 8 5 5 5 4 4 4 4 4 4 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 4 9 7 23 24 1 4 9 5 6 18 5 6 18 8 21 22 8 21 22 27 28 29 27 28 29 1 2 9 1 2 9 1 2 9 10 19 20 10 19 20 10 19 20 12 13 12 13 12 13 14 25 26 14 25 26 14 25 26 1 23 24 1 23 24 1 23 24 15 31 15 31 16 32 16 32 33 34 35 33 34 35 33 34 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 67.6164 -47.7532 -175.5509 52.7155 -70.6166 173.2016 52.9243 174.4255 -60.4719 -46.3826 76.9869 -164.4738 79.2836 -157.3469 -38.8077 53.2815 -68.1794 177.1214 -72.043 166.4961 51.7969 67.944 -52.3971 -175.1695 -166.9147 72.7443 -50.0281 43.9742 -72.3166 166.1344 -79.0907 164.6185 43.0695 162.8241 46.5333 -75.0157 58.4216 -64.2773 179.868 -176.4556 60.8455 -55.0092 -59.6488 177.6523 61.7977 -155.384 24.8291 -41.0472 139.1658 77.6754 -102.1116 177.3655 55.0522 -60.4633 -59.9087 177.778 62.2625 55.9973 -66.316 178.1685 -55.6158 64.9859 -169.0974 64.0615 -175.3369 -49.4202 -178.6408 -58.0392 67.8776 -179.4462 0.91 0.3424 -179.3014 179.5634 -0.9781 -0.2209 179.2375 -60.295 60.0029 179.7792 62.0137 -177.6885 -57.9122 177.8323 -61.8698 57.9065 -0.179 179.8752 179.4618 -0.4841 -0.0641 179.8767 -179.5162 0.4247 -0.1052 179.9862 179.8406 -0.068 0.2272 -179.8642 -179.7134 0.1951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 228 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= 9751 LenP2D= 32022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.19D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00284 0.00338 0.00412 0.00547 0.00603 0.00960 0.01072 0.01165 0.01481 0.01981 0.02101 0.02102 0.02104 0.02108 0.02112 0.02113 0.02117 0.02163 0.03410 0.03513 0.03557 0.04305 0.04677 0.04751 0.04840 0.05174 0.05477 0.05485 0.05551 0.05905 0.06070 0.06302 0.06686 0.07413 0.07793 0.08328 0.08366 0.09004 0.09088 0.10707 0.11467 0.11784 0.12030 0.12225 0.12321 0.15296 0.15485 0.15665 0.15957 0.15999 0.16000 0.16000 0.16000 0.16001 0.16009 0.16027 0.16066 0.16496 0.17986 0.18535 0.20146 0.21980 0.22006 0.22072 0.22712 0.23504 0.23771 0.25680 0.26191 0.26940 0.28639 0.29091 0.29523 0.30194 0.31290 0.31627 0.32020 0.32105 0.32625 0.32718 0.32752 0.32857 0.32940 0.33136 0.33276 0.33356 0.33396 0.33591 0.33807 0.34156 0.34171 0.34407 0.34606 0.34714 0.34971 0.34988 0.35134 0.36658 0.38680 0.40969 0.41755 0.42081 0.45476 0.45862 0.45970 0.47516 0.50970 RFO step: Lambda=-1.54105199D-07. 1 2 0.00116048 0.00000056 0.00000044 0.00000027 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 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 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 2.77950 2.80877 2.78763 1.87632 2.80651 2.79715 2.79366 2.97866 2.93303 2.09196 2.88226 2.91582 2.09497 2.09060 2.91212 2.09166 2.09057 2.09189 2.08462 2.68186 2.67645 2.91697 2.09761 2.08989 2.08755 2.10012 2.09190 2.66857 2.07058 2.66966 2.06592 2.09171 2.09168 2.08971 2.67353 2.07116 2.67286 2.07109 2.07102 1.97182 1.87473 1.96233 2.03849 2.00714 1.95338 1.93928 1.87542 1.94802 1.85504 1.88802 1.91500 1.93304 1.86271 1.83239 1.91989 2.00074 1.96666 1.92316 1.89606 1.91686 1.90586 1.85147 1.95359 1.90592 1.90155 1.90240 1.92317 1.87551 1.91992 1.90271 1.82185 1.93846 1.96111 1.91574 2.07226 2.12757 2.08325 1.96254 1.90439 1.89941 1.91117 1.92967 1.85329 1.90008 2.00257 1.89912 1.87560 1.88068 1.90222 2.10042 2.08332 2.09941 2.09778 2.07365 2.11170 1.94290 1.93687 1.94416 1.87596 1.88083 1.88015 2.09695 2.09131 2.09492 2.10046 2.08924 2.09349 2.08748 2.09736 2.09834 1.06146 -0.95344 3.14106 0.99402 -1.13546 3.10160 1.15865 -3.04659 -0.88545 -0.90116 1.28959 -2.93134 1.47453 -2.61791 -0.55566 0.94921 -1.15894 3.08054 -1.44090 2.73414 0.69042 0.85299 -1.24910 2.89825 -3.07382 1.10728 -1.02856 0.89506 -1.17074 3.00377 -1.29087 2.92651 0.81784 2.93754 0.87174 -1.23693 0.97690 -1.17072 3.09110 -3.11255 1.02302 -0.99835 -1.07772 3.05785 1.03648 -2.84288 0.31372 -0.76646 2.39013 1.29328 -1.83331 -3.11330 1.04586 -0.96928 -0.96217 -3.08620 1.18185 1.06127 -1.06275 -3.07788 -0.97380 1.13430 -2.99536 1.13639 -3.03870 -0.88517 -3.09271 -0.98461 1.16892 -3.12222 0.02770 0.00476 -3.12850 3.12696 -0.02604 0.00046 3.13064 -1.03450 1.05415 -3.13424 1.08567 -3.10887 -1.01407 3.12176 -1.07277 1.02202 -0.00469 3.14086 3.12850 -0.00914 -0.00578 3.13583 -3.13572 0.00590 -0.00063 -3.13882 3.13700 -0.00119 0.00586 -3.13913 -3.13576 0.00243 0.00010 -0.00003 -0.00002 0.00009 0.00007 0.00006 0.00006 -0.00005 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 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0.00018 0.00021 0.00011 0.00019 0.00018 0.00008 0.00016 0.00000 -0.00011 0.00027 0.00016 -0.00010 -0.00010 0.00000 -0.00001 0.00009 0.00006 0.00020 0.00016 -0.00004 -0.00001 -0.00004 0.00000 0.00020 -0.00023 -0.00026 0.00019 0.00032 0.00036 0.00031 -0.00008 -0.00005 -0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00011 -0.00007 -0.00004 0.00000 0.00008 0.00001 -0.00010 0.00006 0.00003 -0.00009 -0.00004 -0.00006 -0.00004 -0.00003 0.00000 -0.00007 0.00002 0.00000 0.00003 0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00011 0.00014 -0.00012 -0.00008 -0.00036 0.00001 0.00011 -0.00010 0.00011 -0.00020 0.00004 0.00009 0.00001 -0.00030 0.00031 0.00023 -0.00032 0.00004 -0.00004 0.00000 0.00003 -0.00005 0.00001 0.00002 -0.00021 -0.00022 0.00000 0.00005 0.00038 0.00002 0.00011 0.00027 -0.00004 -0.00002 -0.00033 -0.00004 0.00000 0.00003 -0.00005 -0.00003 0.00007 0.00002 0.00003 -0.00003 -0.00023 -0.00013 -0.00024 0.00019 0.00019 0.00025 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00002 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2.77970 2.80855 2.78737 1.87650 2.80683 2.79751 2.79397 2.97857 2.93298 2.09196 2.88226 2.91578 2.09494 2.09065 2.91200 2.09159 2.09052 2.09189 2.08470 2.68187 2.67634 2.91703 2.09764 2.08979 2.08752 2.10006 2.09186 2.66854 2.07057 2.66959 2.06594 2.09171 2.09171 2.08973 2.67350 2.07116 2.67283 2.07109 2.07101 1.97171 1.87487 1.96221 2.03841 2.00678 1.95339 1.93939 1.87532 1.94813 1.85484 1.88806 1.91509 1.93305 1.86241 1.83270 1.92012 2.00042 1.96670 1.92312 1.89606 1.91689 1.90581 1.85149 1.95361 1.90571 1.90132 1.90239 1.92322 1.87590 1.91994 1.90282 1.82213 1.93843 1.96109 1.91541 2.07222 2.12758 2.08329 1.96249 1.90436 1.89948 1.91119 1.92970 1.85326 1.89985 2.00244 1.89888 1.87579 1.88087 1.90247 2.10040 2.08335 2.09941 2.09775 2.07365 2.11172 1.94278 1.93691 1.94420 1.87591 1.88089 1.88017 2.09695 2.09129 2.09494 2.10050 2.08918 2.09351 2.08746 2.09738 2.09834 1.06165 -0.95369 3.14140 0.99432 -1.13520 3.10205 1.15886 -3.04615 -0.88506 -0.90095 1.29003 -2.93084 1.47394 -2.61826 -0.55595 0.94906 -1.15896 3.08030 -1.44041 2.73476 0.69084 0.85334 -1.24873 2.89856 -3.07417 1.10694 -1.02895 0.89510 -1.17099 3.00320 -1.29108 2.92602 0.81702 2.93735 0.87126 -1.23774 0.97682 -1.17084 3.09099 -3.11244 1.02308 -0.99828 -1.07777 3.05775 1.03640 -2.84353 0.31356 -0.76705 2.39003 1.29305 -1.83305 -3.11437 1.04483 -0.97029 -0.96323 -3.08722 1.18085 1.06022 -1.06377 -3.07889 -0.97399 1.13424 -2.99589 1.13594 -3.03901 -0.88595 -3.09267 -0.98443 1.16862 -3.12189 0.02778 0.00461 -3.12890 3.12668 -0.02642 0.00068 3.13076 -1.03425 1.05430 -3.13402 1.08584 -3.10879 -1.01392 3.12193 -1.07270 1.02217 -0.00470 3.14075 3.12874 -0.00899 -0.00590 3.13571 -3.13573 0.00588 -0.00052 -3.13874 3.13720 -0.00102 0.00581 -3.13915 -3.13580 0.00242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000018 0.005728 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.316735e-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 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 5 8 5 30 4 7 11 5 6 18 9 10 19 20 8 21 22 23 24 12 13 14 25 26 27 28 29 15 31 16 32 33 34 35 17 36 17 37 38 1.4708 1.4863 1.4751 0.9929 1.4851 1.4802 1.4783 1.5762 1.5521 1.107 1.5252 1.543 1.1086 1.1063 1.541 1.1069 1.1063 1.107 1.1031 1.4192 1.4163 1.5436 1.11 1.1059 1.1047 1.1113 1.107 1.4121 1.0957 1.4127 1.0932 1.1069 1.1069 1.1058 1.4148 1.096 1.4144 1.096 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 5 5 4 4 7 3 3 3 5 5 6 1 1 1 2 2 4 4 4 4 10 10 19 3 3 3 8 8 21 1 1 1 7 7 23 5 5 12 6 6 6 14 14 25 3 3 3 27 27 28 9 9 15 9 9 16 10 10 10 33 33 34 12 12 17 13 13 17 15 15 16 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 8 30 7 11 11 5 6 18 6 18 18 2 4 9 4 9 9 10 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 12 13 13 14 25 26 25 26 26 27 28 29 28 29 29 15 31 31 16 32 32 33 34 35 34 35 35 17 36 36 17 37 37 16 38 38 112.977 107.4142 112.4332 116.7967 115.0006 111.9205 111.1127 107.4536 111.6132 106.286 108.1757 109.7214 110.755 106.7254 104.9882 110.0017 114.6339 112.681 110.1889 108.6365 109.8278 109.1977 106.0817 111.9327 109.2012 108.9505 108.9993 110.1896 107.459 110.0031 109.0171 104.3845 111.0658 112.3633 109.7641 118.7319 121.9009 119.3617 112.4455 109.1138 108.8281 109.502 110.5621 106.1857 108.8666 114.7389 108.8116 107.4638 107.755 108.9894 120.3455 119.3656 120.2872 120.1937 118.8114 120.9916 111.3197 110.9742 111.3921 107.4844 107.7636 107.7248 120.1465 119.8231 120.03 120.3474 119.7043 119.9482 119.6038 120.17 120.2259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 30 30 30 7 7 7 11 11 11 4 4 4 11 11 11 4 4 4 7 7 7 3 3 3 6 6 6 18 18 18 3 3 3 5 5 5 18 18 18 1 1 2 2 4 4 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 13 13 5 5 12 12 6 6 6 25 25 25 26 26 26 9 9 31 31 9 9 32 32 12 12 36 36 13 13 37 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 8 8 8 5 5 5 4 4 4 4 4 4 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 4 9 7 23 24 1 4 9 5 6 18 5 6 18 8 21 22 8 21 22 27 28 29 27 28 29 1 2 9 1 2 9 1 2 9 10 19 20 10 19 20 10 19 20 12 13 12 13 12 13 14 25 26 14 25 26 14 25 26 1 23 24 1 23 24 1 23 24 15 31 15 31 16 32 16 32 33 34 35 33 34 35 33 34 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 60.817 -54.6284 179.9693 56.9531 -65.0568 177.7083 66.3858 -174.5568 -50.7324 -51.6324 73.8881 -167.9533 84.4841 -149.9954 -31.8367 54.3857 -66.4023 176.5017 -82.5576 156.6544 39.5584 48.8727 -71.568 166.0572 -176.1169 63.4424 -58.9324 51.2831 -67.0785 172.1034 -73.9617 167.6767 46.8586 168.3088 49.9472 -70.871 55.9723 -67.0771 177.107 -178.3359 58.6147 -57.2012 -61.7488 175.2018 59.3859 -162.8848 17.9746 -43.9148 136.9446 74.0995 -105.0411 -178.3792 59.9231 -55.5354 -55.1285 -176.8262 67.7152 60.8065 -60.8912 -176.3498 -55.7948 64.9905 -171.6214 65.1102 -174.1045 -50.7164 -177.1993 -56.414 66.9741 -178.8899 1.5872 0.2729 -179.2499 179.1617 -1.4919 0.0264 179.3727 -59.2724 60.3985 -179.5787 62.2041 -178.125 -58.1022 178.8637 -61.4654 58.5574 -0.2688 179.9579 179.2497 -0.5237 -0.3314 179.67 -179.6633 0.3381 -0.036 -179.8413 179.7368 -0.0684 0.3358 -179.8591 -179.6657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:14,11,10,17,15,16,6,12,13,7,8,9,4,5,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:38OONCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4;s3;s1s7;s5;s6;s3;s9;s9;s10;s12;s13;s15s16;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s2;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296945 0.000000 2.918915 3.001715 0.000000 2.517154 2.378218 1.495900 0.000000 1.432458 1.433875 2.553730 1.563444 0.000000 3.207655 3.736672 2.483479 1.543138 2.547140 0.000000 2.448503 3.488521 1.491342 2.463124 2.872432 3.105059 0.000000 1.447907 2.881511 2.524948 2.918882 2.436705 3.759691 1.532085 0.000000 2.341664 2.419971 3.912163 2.608018 1.517498 2.940873 4.219498 3.698405 0.000000 4.604252 4.905076 2.959162 2.549285 3.923443 1.534440 3.804978 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2.484248 2.603408 1.807805 0.000000 5.133969 5.051661 3.331126 2.814260 4.262280 2.175903 4.424049 5.449669 4.674579 1.110006 4.124096 4.875230 5.417742 2.181465 5.750392 6.220080 6.370018 2.599079 3.095411 2.505871 4.249214 5.093722 5.985875 6.281106 0.000000 4.657823 5.127843 2.589015 2.773416 4.251205 2.169166 3.267079 4.577712 5.055072 1.105921 3.621074 5.680794 5.650271 2.192003 6.722497 6.699962 7.180708 3.121546 2.556408 3.081275 2.905395 3.757804 5.236916 5.251834 1.771878 0.000000 4.535631 3.320294 2.112347 2.702352 3.678462 3.918825 3.427491 4.189928 4.884308 4.007227 1.104685 5.093482 6.117316 5.539516 6.436699 7.273834 7.415588 2.298479 4.629572 4.596974 4.194271 3.633801 3.997986 5.236866 3.733249 3.659940 0.000000 3.696185 2.502674 2.189898 2.959320 3.220283 4.425601 2.864844 3.078706 4.634587 4.990313 1.111336 5.097623 5.786779 6.496171 6.506808 7.058582 7.371433 3.009643 4.830524 5.126515 3.912175 2.974037 2.516390 4.079013 5.016891 4.617703 1.786688 0.000000 4.606276 4.061095 2.113368 3.438884 4.301594 4.519787 2.739101 3.708644 5.748553 4.566133 1.106985 6.308786 6.782269 5.990169 7.699862 8.092627 8.498468 3.576557 4.873206 5.448859 3.591815 2.397250 3.500929 4.553319 4.651219 3.846632 1.786496 1.805852 0.000000 2.628767 0.992903 3.868408 3.292432 2.009630 4.549829 4.193776 3.283712 2.548585 5.836329 3.950596 2.925954 3.595962 7.104439 4.126218 4.621597 4.845095 3.426459 4.823290 4.636220 4.913864 4.926279 2.876180 4.093246 5.934500 6.034654 4.269078 3.276901 4.930079 0.000000 4.093500 2.609186 4.470760 3.220583 2.716930 3.974317 5.399364 5.114177 2.177089 5.017751 4.734715 1.095701 3.438063 6.113003 2.180695 3.918343 3.444393 2.695527 4.703583 3.518528 5.820391 6.313650 5.106666 6.039598 4.727210 5.631949 4.445375 4.579259 5.838497 2.795592 0.000000 2.347261 3.990392 4.724939 3.756898 2.769908 3.570830 4.457666 3.728202 2.166454 5.060417 5.873684 3.432406 1.093238 5.547775 3.920239 2.186655 3.448701 4.509255 3.102859 3.314812 4.244224 5.501077 4.437376 3.890237 5.670551 5.569219 6.323183 5.844213 6.704262 3.937391 4.331861 0.000000 5.827034 6.522204 5.052554 4.287266 5.305398 2.832173 5.617154 6.443646 5.199230 2.202329 6.240655 5.572252 5.294695 1.106885 5.999454 5.747649 6.084007 4.475968 3.120138 2.626592 4.982678 6.424472 7.270817 6.982638 2.553112 3.117703 6.093454 7.046164 6.763038 7.216319 5.889087 5.411660 0.000000 5.424119 6.595145 4.601723 4.270472 5.310280 2.835700 4.762396 5.732759 5.560810 2.197951 5.924875 6.307109 5.549615 1.106871 6.955825 6.282170 6.947504 4.808754 2.593172 3.193204 3.900132 5.426354 6.676339 6.079805 3.108440 2.557058 6.053876 6.774940 6.238098 7.314138 6.654206 5.320641 1.785093 0.000000 6.544094 7.178062 5.049562 4.772190 6.097825 3.530177 5.617821 6.782846 6.381953 2.202441 6.093482 6.818529 6.656850 1.105828 7.462896 7.320328 7.699819 4.945122 3.802919 3.820301 4.973431 6.165363 7.574846 7.319064 2.527300 2.544401 5.933495 7.073150 6.342044 8.006334 6.938993 6.649235 1.787435 1.786982 0.000000 5.824247 4.907246 6.730092 5.316501 4.709324 5.511747 7.525366 7.124597 3.447411 6.523833 7.191445 2.175969 3.923117 7.182402 1.096009 3.439883 2.180556 4.903325 6.111772 4.635816 7.723791 8.537549 7.259494 7.877396 6.228431 7.390306 6.873372 7.072769 8.288030 4.783659 2.509839 5.016217 6.586796 7.713820 8.025322 0.000000 4.761876 5.766617 6.911028 5.667116 4.744837 5.238529 6.887162 6.207061 3.442998 6.569632 7.997714 3.918667 2.175176 6.720355 3.439350 1.095973 2.179329 6.103440 4.992947 4.493519 6.623421 7.961880 6.807404 6.379400 6.986143 7.355203 8.225815 7.958896 8.929599 5.530837 5.014279 2.518776 6.176037 6.608176 7.789799 4.347115 0.000000 6.078500 6.114414 7.700100 6.263044 5.460258 6.023302 8.116432 7.552156 3.935596 7.186487 8.521626 3.443434 3.445833 7.454338 2.181999 2.182280 1.095938 6.255315 6.231179 5.045641 8.046797 9.207412 7.932741 8.015394 7.219610 8.118909 8.445458 8.446030 9.573972 5.860161 4.350937 4.356756 6.721923 7.699075 8.412298 2.514057 2.513256 0.000000 0.6165829 0.3578599 0.2868166 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= 207 208 208 209 209 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 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= 9717 LenP2D= 31840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.98D-04 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= 208 208 208 208 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -749.924928303215 -750.029422682251 -0.104494379037 -750.251167863734 -0.221745181483 -750.255827760361 -0.004659896627 -750.260859553891 -0.005031793530 -750.261241240564 -0.000381686673 -750.261275284000 -0.000034043436 -750.261278284539 -0.000003000539 -750.261149394475 0.000128890064 -750.261149794299 -0.000000399825 -750.261149731430 0.000000062869 -750.261149926902 -0.000000195472 -750.261149931592 -0.000000004689 -750.261149931864 -0.000000000272 -750.261149931910 -0.000000000045 -750.261149931930 -0.000000000020 -750.261149932 16 7.470565151223e+02 -4.361330975902e+03 1.557654730875e+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. -2.47118217e-02 4.14226817e-01 -1.11542505e-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 8 8 7 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 -0.010661815 -0.007372269 -0.021942260 0.008326730 0.007356814 0.030439863 -0.002505337 0.015365828 0.007055038 -0.002909528 -0.009663651 -0.001907900 -0.007104710 0.001227412 0.004040616 -0.000897361 -0.001985009 0.003752227 0.006957543 -0.009292062 -0.006438884 0.005451697 0.005284403 -0.005455763 0.009672081 0.000224861 0.001086240 0.005917949 0.002458119 -0.001441548 0.003559240 -0.003277736 0.003212033 0.003773974 0.000591685 0.007996107 0.003291572 0.000707014 -0.010024232 0.001813281 -0.004563373 0.000983960 -0.005237015 -0.002144956 0.007730629 -0.002853849 -0.000514688 -0.008228745 -0.010907859 -0.004010824 -0.000231901 0.001672016 0.002734444 -0.010032306 -0.000028800 -0.000410659 -0.000880601 0.002133329 0.000074202 0.000622976 -0.000694582 0.005743573 0.001377760 -0.002362681 -0.000406725 0.001994872 0.005690925 0.002468884 0.000530201 0.007034869 0.002242860 0.000656158 -0.001673483 -0.000001358 0.001653075 -0.002844424 0.000581057 0.000513098 -0.000398530 -0.001096829 0.002124164 -0.000349098 0.000775299 -0.000268648 0.004307655 -0.000334101 -0.002639709 -0.008464357 0.004902535 -0.003910137 0.001597935 0.000726930 0.002307656 0.000669335 0.000388529 0.000313030 -0.006787588 -0.001902263 0.001367723 0.000531897 0.001955915 -0.006895298 0.004163998 -0.005524994 0.001158051 -0.002832751 -0.001005753 0.004154054 -0.002233416 -0.000655721 -0.004471897 -0.004818843 -0.001647394 -0.000299701 0.030439863 0.005766225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.271901159162 -750.271910892346 -0.000009733184 -750.271910683812 0.000000208534 -750.271910995176 -0.000000311364 -750.271910998047 -0.000000002872 -750.271910999622 -0.000000001575 -750.271910999698 -0.000000000076 -750.271910999720 -0.000000000022 -750.271911000 8 7.464170166390e+02 -4.332834571187e+03 1.543840050436e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765250 -18.764375 -13.983385 -10.001014 -9.937089 -9.926120 -9.918542 -9.912823 -9.906733 -9.906384 -9.905221 -9.905173 -9.900870 -9.900707 -9.878641 -9.875515 -9.871347 -0.965090 -0.904612 -0.830117 -0.776449 -0.718885 -0.691099 -0.673599 -0.667456 -0.648579 -0.602986 -0.582107 -0.574805 -0.541805 -0.530067 -0.515491 -0.479533 -0.474461 -0.451020 -0.435469 -0.426050 -0.421415 -0.399423 -0.395314 -0.392115 -0.383313 -0.372385 -0.366384 -0.358631 -0.352417 -0.349243 -0.332519 -0.330496 -0.320563 -0.317329 -0.317146 -0.306116 -0.298821 -0.291949 -0.280204 -0.279522 -0.268840 -0.257039 -0.245385 -0.226766 -0.224217 -0.216206 -0.148564 -0.042697 -0.036940 0.052666 0.059260 0.084383 0.092524 0.096698 0.099083 0.105071 0.110052 0.119086 0.122507 0.129138 0.132335 0.136247 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13240 0.85929 0.94200 0.93080 1.06408 1.24928 1.09396 0.28211 0.42018 0.31330 1.13236 0.85938 0.94386 0.92562 1.20222 1.06541 1.17008 0.39885 0.30823 0.43153 1.15932 0.83098 0.82227 0.73953 0.99202 1.14208 0.89540 0.15959 0.33862 0.01055 1.17439 0.81397 0.72982 0.59223 0.78386 0.86211 0.93553 -0.00040 0.03308 0.19318 1.17462 0.81361 0.75080 0.56152 0.92874 0.80572 0.69671 0.05835 0.06838 0.03967 1.17428 0.81413 0.72198 0.64760 0.90690 0.85636 0.89994 0.15991 0.06969 0.15288 1.17430 0.81422 0.73250 0.61821 0.91206 0.89299 0.83753 0.17044 0.14190 0.12261 1.17441 0.81411 0.74657 0.59966 0.71805 0.89890 0.96506 0.05909 0.12880 0.20000 1.17437 0.81385 0.74969 0.45631 0.87492 0.79489 0.92705 -0.10483 0.18964 -0.19495 1.17429 0.81426 0.72353 0.61075 0.90726 0.85756 0.88982 0.17342 0.04231 0.14831 1.17429 0.81432 0.73545 0.68249 0.91607 0.91892 0.83987 0.18512 0.21392 0.13817 1.17438 0.81400 0.74995 0.55386 0.90505 0.77403 0.93447 0.07619 0.22072 0.19004 1.17439 0.81400 0.75279 0.56057 0.90660 0.76566 0.93981 0.06306 0.20715 0.20005 1.17426 0.81436 0.72451 0.68712 0.91417 0.88566 0.89838 0.22890 0.17251 0.20498 1.17441 0.81414 0.75442 0.52766 0.90074 0.77326 0.93069 0.04677 0.22550 0.08235 1.17442 0.81413 0.75417 0.52889 0.90171 0.77051 0.93174 0.04283 0.22409 0.08709 1.17443 0.81416 0.75549 0.53676 0.91654 0.77357 0.91031 0.15289 0.23396 -0.02918 0.51544 0.25217 0.51351 0.28513 0.51307 0.26725 0.51518 0.25618 0.51329 0.28231 0.51329 0.27388 0.51518 0.27300 0.51441 0.30036 0.51105 0.26006 0.51376 0.26674 0.51062 0.26020 0.51373 0.27997 0.48377 0.16687 0.51378 0.22476 0.51193 0.21209 0.51110 0.27922 0.51120 0.28112 0.51154 0.27404 0.51610 0.25821 0.51610 0.25850 0.51592 0.25662 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 O O N 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 -0.287414 -0.437546 -0.090353 -0.117752 0.101894 -0.403662 -0.416742 -0.304660 0.319066 -0.341502 -0.618628 -0.392687 -0.384072 -0.704863 -0.229941 -0.229582 -0.238931 0.232388 0.201363 0.219681 0.228644 0.204402 0.212832 0.211825 0.185227 0.228888 0.219500 0.229175 0.206306 0.349352 0.261462 0.275987 0.209687 0.207682 0.214420 0.225695 0.225404 0.227452 0.00000 -2.58045237e-02 2.87620117e-01 -1.12100183e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0656 0.7311 -0.0003 0.7340 -95.7184 -103.1800 -99.1716 5.4795 -3.0169 -0.8358 3.6383 -3.8233 0.1851 5.4795 -3.0169 -0.8358 -48.8531 44.3747 -6.4841 -2.4432 8.1336 -6.3411 -15.8368 3.9497 1.8260 -6.2954 -3134.8897 -1706.3439 -730.9870 123.9731 -5.4114 -14.5415 -61.3822 -5.0875 -74.8451 -849.3695 -627.2576 -426.4566 -26.5191 -16.4109 7.4808 0 -750.271911 7.02E-9 3.891E-5 2.7049555,-2.8425606,0.1376051,4.0738526,-2.2429861,-0.6213668 C01 [X(C14H21N1O2)] -0.0258045 0.2876201 -0.0001121 @ 0.000024101 0.000022912 -0.000110287 0.000046997 -0.000061672 -0.000024917 0.000041057 -0.000038548 0.000031003 -0.000106240 -0.000072498 -0.000089103 0.000048209 0.000009022 0.000207058 0.000010024 0.000025778 0.000015078 0.000032578 0.000052887 -0.000095507 -0.000048561 -0.000072620 0.000030274 -0.000006908 -0.000000102 -0.000066224 0.000018045 0.000024414 0.000010202 0.000055699 0.000103666 0.000105353 -0.000017617 -0.000004009 0.000009902 0.000002632 -0.000024805 0.000026181 0.000002437 -0.000037721 -0.000007270 0.000002314 0.000001204 -0.000031839 0.000023379 0.000002448 0.000023178 0.000010065 0.000000919 -0.000006246 -0.000014094 0.000019146 0.000005471 0.000002515 0.000001569 0.000015881 -0.000013297 -0.000017601 -0.000004590 -0.000029960 0.000000137 0.000025788 -0.000015543 0.000009733 0.000040673 0.000015959 -0.000000198 -0.000014927 0.000019561 0.000035997 -0.000010351 -0.000000008 0.000003298 0.000009893 -0.000028348 -0.000011250 0.000006778 -0.000012145 -0.000016223 -0.000024546 -0.000009605 -0.000022966 -0.000021457 -0.000016464 -0.000015685 -0.000010242 -0.000066349 0.000062304 -0.000006170 -0.000002506 -0.000005469 -0.000010051 0.000005776 0.000006928 -0.000009837 0.000007790 0.000015242 0.000002202 -0.000000477 -0.000004523 0.000005180 0.000000127 0.000003180 -0.000000298 0.000001466 -0.000000761 -0.000009577 0.000008785 0.000001327 -0.000005570 0.000008606 0.000004538 -0.000011084 214.1552999999999 AuxInfo=1/0/N:14,11,10,17,15,16,6,12,13,7,8,9,4,5,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:38OONCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4;s3;s1s7;s5;s6;s3;s9;s9;s10;s12;s13;s15s16;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s2;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000230617 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:14,11,10,17,15,16,6,12,13,7,8,9,4,5,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:38OONCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4;s3;s1s7;s5;s6;s3;s9;s9;s10;s12;s13;s15s16;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s2;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28190.inp" -scrdir="/scratch/" chk=000230617-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 000230617 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000374 0.000085 0.070137 0.017086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.125098e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.3056255874 212 492 212 64 64 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 0 214.1552999999999 AuxInfo=1/0/N:14,11,10,17,15,16,6,12,13,7,8,9,4,5,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:38OONCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4;s3;s1s7;s5;s6;s3;s9;s9;s10;s12;s13;s15s16;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s2;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409106 0.000000 2.907236 2.951359 0.000000 2.508203 2.421419 1.485144 0.000000 1.470850 1.475149 2.537323 1.576236 0.000000 3.162538 3.811602 2.505040 1.552091 2.587617 0.000000 2.480118 3.493187 1.480188 2.464624 2.913392 3.110629 0.000000 1.486338 2.905915 2.503939 2.918921 2.465644 3.749299 1.541027 0.000000 2.404356 2.457955 3.906088 2.610553 1.525224 3.002860 4.298264 3.768814 0.000000 4.559153 4.984962 2.988646 2.576179 3.973044 1.542984 3.767981 4.830202 4.464160 0.000000 3.852414 3.033568 1.478343 2.524038 3.319117 3.807193 2.495208 3.244673 4.725607 4.100456 0.000000 3.715412 2.887876 4.666621 3.290834 2.534058 3.744145 5.374911 4.962634 1.419181 4.975754 5.218180 0.000000 2.735231 3.677180 4.811132 3.603011 2.572037 3.511942 4.867844 4.212662 1.416314 5.004386 5.840410 2.447676 0.000000 5.562678 6.330282 4.414869 3.953227 5.153022 2.565578 4.917213 5.934915 5.364008 1.543592 5.606019 5.890329 5.568882 0.000000 4.842581 4.249048 6.002542 4.572998 3.840048 4.716646 6.659804 6.201555 2.456262 5.880166 6.612869 1.412148 2.827114 6.537627 0.000000 4.137695 4.817757 6.116391 4.803322 3.864054 4.537326 6.258632 5.618958 2.452407 5.907943 7.114052 2.822707 1.412723 6.254332 2.445246 0.000000 5.015877 5.054167 6.626926 5.204500 4.364367 5.057188 7.040277 6.480592 2.839659 6.300710 7.449852 2.449990 2.452652 6.707582 1.414772 1.414419 0.000000 3.417779 2.521030 2.101754 1.107019 2.165336 2.169423 3.389288 3.848476 2.906603 2.815579 2.580169 3.084344 4.114991 4.250334 4.356025 5.137968 5.241210 0.000000 2.850585 4.196497 2.824586 2.196737 2.822859 1.108608 2.864693 3.399247 3.251594 2.184087 4.276876 4.292530 3.376536 2.777328 5.197116 4.473719 5.277121 3.093280 0.000000 3.546187 4.031616 3.446127 2.174926 2.786275 1.106297 4.086417 4.461307 2.603166 2.174237 4.624816 3.123219 2.999146 2.811305 3.860552 3.763954 4.140382 2.479697 1.769852 0.000000 2.760936 4.246948 2.119851 2.764230 3.325428 2.811025 1.106861 2.170370 4.471034 3.376637 3.399332 5.638041 4.782700 4.247473 6.804298 6.116296 7.012554 3.786343 2.254599 3.807860 0.000000 3.440453 4.238414 2.116217 3.411207 3.914268 4.086769 1.106279 2.185261 5.354863 4.481376 2.607830 6.384119 5.949110 5.609077 7.703396 7.347758 8.126667 4.197130 3.856303 5.113341 1.784307 0.000000 2.122939 2.590867 2.821725 3.340710 2.756076 4.483690 2.196928 1.106979 4.118182 5.524974 3.037712 5.127597 4.767361 6.768714 6.422991 6.137764 6.856903 4.048034 4.329006 5.151849 3.098346 2.518784 0.000000 2.059311 3.885065 3.466397 3.892768 3.364121 4.467748 2.210263 1.103133 4.462990 5.536306 4.246244 5.760388 4.600743 6.460457 6.895786 5.960953 6.985289 4.885100 3.877590 5.158160 2.484248 2.603408 1.807805 0.000000 5.133970 5.051661 3.331126 2.814261 4.262281 2.175904 4.424049 5.449668 4.674579 1.110006 4.124096 4.875231 5.417742 2.181465 5.750393 6.220080 6.370019 2.599080 3.095412 2.505871 4.249215 5.093722 5.985876 6.281106 0.000000 4.657823 5.127843 2.589014 2.773416 4.251206 2.169166 3.267079 4.577712 5.055072 1.105921 3.621074 5.680795 5.650271 2.192003 6.722498 6.699962 7.180708 3.121546 2.556409 3.081275 2.905396 3.757804 5.236917 5.251835 1.771878 0.000000 4.535631 3.320294 2.112347 2.702352 3.678462 3.918825 3.427491 4.189927 4.884308 4.007227 1.104685 5.093481 6.117315 5.539517 6.436699 7.273833 7.415588 2.298479 4.629572 4.596974 4.194271 3.633801 3.997986 5.236866 3.733250 3.659940 0.000000 3.696185 2.502675 2.189898 2.959320 3.220283 4.425600 2.864843 3.078706 4.634586 4.990313 1.111336 5.097623 5.786778 6.496171 6.506808 7.058582 7.371433 3.009642 4.830524 5.126515 3.912175 2.974037 2.516390 4.079013 5.016891 4.617703 1.786687 0.000000 4.606276 4.061095 2.113367 3.438884 4.301594 4.519786 2.739101 3.708643 5.748552 4.566133 1.106985 6.308786 6.782268 5.990169 7.699862 8.092626 8.498468 3.576556 4.873206 5.448858 3.591814 2.397250 3.500929 4.553319 4.651219 3.846631 1.786496 1.805852 0.000000 2.628766 0.992902 3.868408 3.292431 2.009630 4.549829 4.193776 3.283712 2.548585 5.836329 3.950596 2.925953 3.595962 7.104438 4.126218 4.621597 4.845096 3.426457 4.823290 4.636219 4.913864 4.926279 2.876179 4.093246 5.934500 6.034654 4.269077 3.276900 4.930078 0.000000 4.093500 2.609186 4.470760 3.220583 2.716930 3.974317 5.399364 5.114176 2.177089 5.017752 4.734715 1.095701 3.438062 6.113004 2.180695 3.918343 3.444393 2.695527 4.703583 3.518528 5.820391 6.313650 5.106666 6.039598 4.727211 5.631949 4.445375 4.579259 5.838497 2.795592 0.000000 2.347261 3.990392 4.724939 3.756898 2.769908 3.570829 4.457666 3.728203 2.166454 5.060417 5.873683 3.432407 1.093238 5.547775 3.920240 2.186656 3.448701 4.509254 3.102858 3.314812 4.244223 5.501076 4.437376 3.890237 5.670551 5.569219 6.323183 5.844213 6.704261 3.937391 4.331861 0.000000 5.827034 6.522204 5.052553 4.287266 5.305397 2.832173 5.617153 6.443645 5.199230 2.202329 6.240654 5.572252 5.294695 1.106885 5.999455 5.747649 6.084007 4.475968 3.120138 2.626592 4.982678 6.424472 7.270816 6.982638 2.553112 3.117702 6.093454 7.046163 6.763037 7.216318 5.889087 5.411660 0.000000 5.424120 6.595144 4.601723 4.270471 5.310280 2.835701 4.762396 5.732759 5.560810 2.197951 5.924875 6.307109 5.549614 1.106870 6.955825 6.282170 6.947503 4.808754 2.593173 3.193203 3.900133 5.426354 6.676339 6.079805 3.108440 2.557058 6.053876 6.774939 6.238097 7.314138 6.654206 5.320640 1.785092 0.000000 6.544094 7.178061 5.049561 4.772190 6.097824 3.530177 5.617821 6.782846 6.381953 2.202441 6.093482 6.818529 6.656849 1.105827 7.462896 7.320328 7.699818 4.945122 3.802919 3.820301 4.973431 6.165363 7.574846 7.319064 2.527300 2.544401 5.933495 7.073149 6.342043 8.006333 6.938994 6.649234 1.787435 1.786982 0.000000 5.824247 4.907245 6.730092 5.316500 4.709323 5.511747 7.525366 7.124596 3.447410 6.523833 7.191445 2.175968 3.923117 7.182402 1.096008 3.439883 2.180556 4.903324 6.111771 4.635816 7.723791 8.537549 7.259493 7.877396 6.228431 7.390305 6.873372 7.072768 8.288029 4.783659 2.509838 5.016217 6.586796 7.713819 8.025321 0.000000 4.761876 5.766616 6.911028 5.667116 4.744837 5.238529 6.887162 6.207061 3.442998 6.569632 7.997714 3.918667 2.175176 6.720355 3.439350 1.095973 2.179329 6.103439 4.992946 4.493520 6.623421 7.961880 6.807403 6.379399 6.986144 7.355203 8.225814 7.958896 8.929599 5.530837 5.014279 2.518776 6.176037 6.608176 7.789799 4.347116 0.000000 6.078500 6.114413 7.700099 6.263043 5.460257 6.023302 8.116431 7.552156 3.935596 7.186487 8.521625 3.443433 3.445833 7.454339 2.181999 2.182280 1.095937 6.255314 6.231178 5.045641 8.046797 9.207411 7.932740 8.015394 7.219610 8.118908 8.445457 8.446029 9.573971 5.860161 4.350936 4.356755 6.721923 7.699074 8.412297 2.514057 2.513256 0.000000 C14H21NO2 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 0 214.1552999999999 AuxInfo=1/0/N:14,11,10,17,15,16,6,12,13,7,8,9,4,5,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:38OONCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4;s3;s1s7;s5;s6;s3;s9;s9;s10;s12;s13;s15s16;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s2;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6165829 0.3578599 0.2868166 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= 9717 LenP2D= 31840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.98D-04 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= 210 210 211 211 211 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -749.948065642596 -750.068303050928 -0.120237408333 -750.256476391417 -0.188173340488 -750.265058627156 -0.008582235739 -750.270944074651 -0.005885447495 -750.271594405220 -0.000650330569 -750.271635843869 -0.000041438649 -750.271639319948 -0.000003476079 -750.271851099433 -0.000211779485 -750.271851234383 -0.000000134950 -750.271851352516 -0.000000118133 -750.271851505953 -0.000000153437 -750.271851508968 -0.000000003016 -750.271851509263 -0.000000000294 -750.271851509281 -0.000000000018 -750.271851509309 -0.000000000028 -750.271851509 16 7.464173057352e+02 -4.332834923095e+03 1.543840140263e+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=259737087. 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= 9.47D-15 1.00D-09 XBig12= 2.86D+02 7.17D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 4.67D+01 1.33D+00. 114 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 2.38D-01 7.04D-02. 114 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 3.32D-05 6.51D-04. 59 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 6.58D-09 6.07D-06. 3 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 5.35D-13 7.12D-08. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 3.42D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 520 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.884 -17.829 134.351 1.828 2.969 149.854 320.093 -42.424 200.190 2.095 10.736 299.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2867.400S Thu Jan 4 05:18:29 2018 -18.76525 -18.76436 -13.98339 -10.00101 -9.93709 -9.92611 -9.91855 -9.91282 -9.90673 -9.90638 -9.90522 -9.90518 -9.90086 -9.90071 -9.87863 -9.87551 -9.87135 -0.96509 -0.90461 -0.83012 -0.77645 -0.71888 -0.69110 -0.67360 -0.66746 -0.64858 -0.60299 -0.58211 -0.57481 -0.54180 -0.53007 -0.51549 -0.47953 -0.47446 -0.45102 -0.43547 -0.42605 -0.42141 -0.39942 -0.39531 -0.39211 -0.38331 -0.37238 -0.36638 -0.35863 -0.35242 -0.34924 -0.33252 -0.33050 -0.32056 -0.31733 -0.31715 -0.30612 -0.29882 -0.29195 -0.28020 -0.27952 -0.26884 -0.25704 -0.24539 -0.22677 -0.22422 -0.21620 -0.14857 -0.04270 -0.03694 0.05266 0.05926 0.08438 0.09252 0.09671 0.09908 0.10507 0.11007 0.11907 0.12250 0.12913 0.13233 0.13625 0.14204 0.14481 0.14858 0.16131 0.16369 0.16651 0.17278 0.17953 0.18294 0.18939 0.18965 0.19201 0.20162 0.20562 0.21497 0.21848 0.22040 0.23050 0.23222 0.24926 0.25362 0.25739 0.26411 0.27065 0.27703 0.28367 0.28386 0.28930 0.29501 0.30688 0.30936 0.31865 0.33358 0.34240 0.34586 0.35654 0.35955 0.36266 0.36867 0.37208 0.37455 0.38349 0.38953 0.39897 0.40844 0.41722 0.42150 0.42376 0.43531 0.44656 0.45167 0.45786 0.47379 0.48759 0.50178 0.50447 0.53025 0.54017 0.55151 0.57109 0.57504 0.60896 0.61401 0.62766 0.63926 0.64096 0.66481 0.68055 0.71243 0.72734 0.76266 0.77844 0.80918 0.82597 0.83663 0.88170 0.90069 0.90547 0.91414 0.91610 0.93100 0.94601 0.96147 0.97954 0.98866 0.99145 1.01315 1.03702 1.05804 1.06034 1.06812 1.08329 1.10195 1.10592 1.10917 1.11618 1.12145 1.15740 1.15978 1.17808 1.19050 1.20199 1.22993 1.24515 1.25285 1.27253 1.28956 1.32090 1.34945 1.36110 1.46563 1.48500 1.51193 1.52872 1.80196 1.87364 22.33347 22.49035 22.53543 22.55989 22.56174 22.58048 22.62260 22.63928 22.65722 22.68293 22.68925 22.69875 22.70764 22.78105 31.56014 41.56486 41.59993 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 O O N 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 -0.287509 -0.437589 -0.090501 -0.117405 0.102093 -0.403661 -0.416749 -0.304472 0.319025 -0.341681 -0.618886 -0.392627 -0.384100 -0.704862 -0.229983 -0.229547 -0.238948 0.232375 0.201322 0.219671 0.228609 0.204411 0.212792 0.211814 0.185257 0.228939 0.219559 0.229206 0.206349 0.349341 0.261451 0.275958 0.209692 0.207683 0.214421 0.225722 0.225373 0.227457 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 O O N C C C C C C C C C C C C C C -0.287509 -0.088248 -0.090501 0.114970 0.102093 0.017331 0.016270 0.120134 0.319025 0.072514 0.036228 -0.131176 -0.108141 -0.073066 -0.004261 -0.004174 -0.011491 0.00000 -1.98556933e-02 -2.86055857e-01 3.61211491e-02 1.97883695e+02 -1.78293237e+01 1.34351476e+02 1.82839453e+00 2.96877177e+00 1.49854358e+02 -13.3609 -3.2580 -0.0007 -0.0006 0.0004 11.3444 44.1533 53.4267 61.0387 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 44.0696 53.3786 60.9719 72.2381 91.2391 120.7955 157.7706 188.1184 219.2447 221.9763 238.4648 245.1741 256.2032 304.3048 310.6672 316.1833 333.3620 397.3786 409.4377 425.1657 432.8683 438.1503 501.4004 536.9651 563.8315 592.7881 615.6937 657.8643 707.8478 723.2383 747.4488 763.0815 778.0936 835.8526 860.4042 861.7907 880.2663 904.8871 935.5604 941.2204 974.5844 978.7231 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