Gaussian 09 GINC-KIMIK2065 CBGUSER 000219087 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 427.08606999999984 0 1 AuxInfo=1/0/N:22,21,14,13,17,18,12,19,20,11,10,16,15,23,24,9,1,8,7,2,3,5,4,6/E:(8,9)(14,15)(21,23)(22,24)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,24.1/rA:45IO1OOO1O1NNC3C3C3CCCC3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s9;s7;s10;s11;s2s8s12;s1s10;s11;s16s17;s7;s7;s13;s14;s3s5s19;s4s6s20;s12;s12;s13;s13;s14;s14;s8;s17;s19;s19;s20;s20;s18;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20018.inp" -scrdir="/scratch/" chk=000219087.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 000219087 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 45 127 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 16 15 23 44 24 45 23 24 12 19 20 9 15 31 10 11 13 16 14 17 15 25 26 21 27 28 22 29 30 18 18 32 37 23 33 34 24 35 36 38 39 40 41 42 43 2.1213 1.2189 1.3702 0.9975 1.369 0.9978 1.2108 1.2084 1.4922 1.4894 1.491 1.4419 1.3866 1.0366 1.421 1.4145 1.505 1.3953 1.5024 1.4044 1.5416 1.1125 1.1138 1.5274 1.1146 1.1101 1.525 1.1208 1.1129 1.3941 1.3933 1.0903 1.0921 1.513 1.1133 1.1298 1.5146 1.1139 1.1263 1.0999 1.0958 1.0978 1.0965 1.0968 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 24 12 12 19 9 9 15 8 8 10 9 9 13 9 9 14 7 7 7 15 15 25 10 10 10 21 21 27 11 11 11 22 22 29 2 2 8 1 1 10 11 11 18 16 16 17 7 7 7 23 23 33 7 7 7 24 24 35 13 13 13 38 38 39 14 14 14 41 41 42 3 3 5 4 4 6 3 4 7 7 7 8 8 8 9 9 9 10 10 10 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 44 45 19 20 20 15 31 31 10 11 11 13 16 16 14 17 17 15 25 26 25 26 26 21 27 28 27 28 28 22 29 30 29 30 30 8 12 12 10 18 18 18 32 32 17 37 37 23 33 34 33 34 34 24 35 36 35 36 36 38 39 40 39 40 40 41 42 43 42 43 43 5 19 19 6 20 20 113.0975 112.9694 112.4059 110.8445 112.8794 125.0039 115.2625 119.7061 117.0682 121.3004 121.5902 120.4202 117.6418 121.938 120.7169 118.0383 121.2412 106.4758 114.5748 111.2472 108.3904 110.0158 106.1012 111.6496 110.4831 110.247 109.4808 110.3517 104.3877 115.4388 107.7388 109.7546 109.8004 108.7435 104.8394 124.9769 121.0002 114.0191 122.4505 115.6768 121.8715 121.2047 119.7694 119.0253 119.6023 120.7824 119.6154 107.5175 115.4486 109.7975 109.4378 108.6178 105.8677 108.3403 115.0676 108.3574 108.9345 109.4911 106.5542 112.1888 111.0121 111.2794 107.1295 107.6191 107.3738 111.9457 110.5604 111.6883 107.0637 107.8871 107.4699 119.9556 108.9248 131.0788 120.8057 109.6048 129.5413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 45 45 19 19 19 20 20 20 12 12 12 20 20 20 12 12 12 19 19 19 15 15 31 31 9 9 31 31 8 8 11 11 8 8 10 10 9 9 9 16 16 16 9 9 13 13 9 9 9 17 17 17 9 9 14 14 7 7 25 25 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 1 1 10 10 11 11 32 32 7 7 33 33 34 34 7 7 35 35 36 36 3 3 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 23 23 24 24 12 12 12 12 12 12 19 19 19 19 19 19 20 20 20 20 20 20 9 9 9 9 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 13 13 16 16 16 16 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 5 19 6 20 15 25 26 15 25 26 23 33 34 23 33 34 24 35 36 24 35 36 10 11 10 11 2 12 2 12 13 16 13 16 14 17 14 17 21 27 28 21 27 28 1 18 1 18 22 29 30 22 29 30 18 32 18 32 2 8 2 8 2 8 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 37 17 37 16 37 16 37 3 5 3 5 3 5 4 6 4 6 4 6 -2.1349 179.9395 -1.8912 -179.5966 145.0403 -95.1569 25.175 -87.5886 32.2142 152.5461 -76.6733 45.7837 165.3295 157.0461 -80.4969 39.0489 161.9379 -75.8905 43.2287 -70.9509 51.2207 170.3398 125.1374 -57.1625 -52.94 124.7601 2.5897 -176.7023 -179.4122 1.2958 -3.2257 176.7465 179.0813 -0.9465 1.9752 -178.7047 179.571 -1.109 81.0167 -156.8905 -42.0238 -98.9543 23.1385 138.0052 -177.4083 2.1786 2.5635 -177.8496 -161.5277 75.3794 -38.2356 19.1743 -103.9186 142.4663 2.0401 -178.2433 -178.6436 1.073 106.6546 -74.0222 -17.0807 162.2425 -132.6855 46.6377 -67.4118 172.7595 53.2297 169.9207 50.092 -69.4378 55.5691 -64.2596 176.2106 -65.0746 175.6497 56.0307 56.9203 -62.3554 178.0256 171.1011 51.8254 -67.7936 178.3054 -1.653 -1.3078 178.7338 -0.8845 179.0744 179.3969 -0.6442 -151.7416 30.6427 82.1568 -95.4588 -32.9836 149.4008 -124.2844 58.2714 109.8691 -67.5751 -6.2955 176.2603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 270 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 45 45 45 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= 17205 NPrTT= 86872 LenC2= 15236 LenP2D= 47272. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 283 RedAO= T EigKep= 4.16D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00128 0.00225 0.00355 0.00375 0.00440 0.00565 0.00661 0.00986 0.01053 0.01219 0.01350 0.01489 0.01687 0.01928 0.02064 0.02087 0.02106 0.02133 0.02152 0.02173 0.02283 0.02784 0.02903 0.03759 0.03879 0.04078 0.04489 0.04807 0.04996 0.05268 0.05374 0.05418 0.05479 0.05504 0.05640 0.05659 0.06057 0.06172 0.06334 0.06810 0.07119 0.09332 0.09792 0.09957 0.10037 0.10139 0.12977 0.13185 0.13479 0.13547 0.13588 0.15101 0.15445 0.15776 0.15892 0.15940 0.15970 0.16002 0.16019 0.16027 0.16099 0.16132 0.16267 0.20435 0.21370 0.21982 0.22293 0.22483 0.22695 0.23077 0.23728 0.24235 0.24382 0.24802 0.24879 0.25070 0.25231 0.25525 0.25841 0.27365 0.28023 0.28966 0.29851 0.30124 0.30726 0.30812 0.31099 0.31497 0.31637 0.31968 0.32088 0.32168 0.32215 0.32304 0.32337 0.32371 0.32743 0.33074 0.33482 0.33782 0.33984 0.34008 0.34056 0.34079 0.34136 0.34570 0.34635 0.34921 0.36594 0.38384 0.39884 0.40844 0.42187 0.42979 0.45002 0.45936 0.47142 0.47509 0.48153 0.48322 0.49028 0.50320 0.52542 0.55430 0.81786 0.93147 0.98829 1.03660 RFO step: Lambda=-6.60974147D-08. 1 2 3 0.00235985 0.00000174 0.00000000 0.00000081 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 4.10611 2.39258 2.64296 1.88101 2.63983 1.88148 2.35510 2.35799 2.78210 2.76044 2.76074 2.71771 2.61472 1.95072 2.71175 2.69817 2.87398 2.67729 2.87919 2.67311 2.92949 2.09991 2.08711 2.93786 2.08750 2.08464 2.91359 2.09274 2.09859 2.66260 2.66252 2.06671 2.06591 2.88744 2.10771 2.08929 2.89669 2.10273 2.08997 2.08836 2.08808 2.08766 2.08907 2.08838 2.08991 1.91614 1.91872 2.06393 2.03075 2.02260 2.20751 2.07926 1.98570 2.04941 2.09699 2.13616 2.09922 2.03787 2.14598 2.11487 2.05281 2.11529 1.98143 1.98423 1.90421 1.86264 1.85602 1.86778 1.96527 1.90490 1.92345 1.89805 1.90071 1.86882 2.02382 1.88879 1.88820 1.91409 1.90532 1.83407 2.20075 2.10072 1.98153 2.11704 2.03050 2.13563 2.12481 2.08875 2.06944 2.07866 2.10613 2.09836 1.96774 1.99238 1.91331 1.87429 1.85624 1.85150 1.95922 1.99483 1.91061 1.88332 1.86023 1.84772 1.95225 1.91765 1.93525 1.88111 1.88587 1.88973 1.95091 1.91801 1.95492 1.86834 1.88473 1.88359 2.14587 1.91349 2.22382 2.14637 1.92125 2.21551 -0.01786 3.12857 -0.03702 3.09422 2.44499 -1.70445 0.37859 -1.30711 0.82664 2.90968 -1.17587 0.96911 3.04313 2.57345 -1.56476 0.50925 2.36302 -1.76794 0.30094 -1.37453 0.77770 2.84658 2.15495 -1.02369 -0.81946 2.28508 0.02781 -3.09329 3.00990 -0.11120 -0.01082 3.11476 -3.11446 0.01111 -0.01239 -3.13166 3.09024 -0.02902 1.58129 -2.59234 -0.54473 -1.54326 0.56629 2.61390 -3.13375 0.01389 -0.00865 3.13900 -2.86968 1.25514 -0.72337 0.24879 -1.90958 2.39510 0.02298 -3.13915 -3.09628 0.02478 2.82639 -0.33439 0.62661 -2.53417 -1.36281 1.75959 -1.05219 -3.14062 1.05422 3.11753 1.02910 -1.05924 1.08667 -1.00176 -3.09010 -1.13525 3.07611 0.98260 1.00989 -1.06193 3.12774 3.01064 0.93882 -1.15470 3.12757 -0.00451 -0.01980 3.13131 0.00049 3.13262 -3.12079 0.01134 3.12037 -0.01611 0.91078 -2.22570 -1.06548 2.08122 2.98976 -0.16270 0.77620 -2.37626 -1.20176 1.92897 0.00000 -0.00005 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 -0.00003 0.00004 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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0.00059 0.00067 0.00089 0.00101 0.00109 0.00073 0.00087 0.00082 0.00047 0.00061 0.00055 -0.00001 -0.00011 0.00050 0.00040 0.00032 0.00034 -0.00017 -0.00015 -0.00005 -0.00003 0.00005 0.00007 -0.00024 -0.00003 -0.00035 -0.00014 -0.00014 -0.00004 -0.00018 -0.00016 -0.00007 -0.00020 0.00002 0.00005 0.00004 0.00007 -0.00045 -0.00043 -0.00045 -0.00066 -0.00065 -0.00066 0.00008 0.00002 0.00029 0.00023 0.00065 0.00063 0.00078 0.00076 0.00078 0.00076 0.00028 0.00019 0.00023 0.00026 0.00017 0.00021 0.00031 0.00022 0.00025 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00007 0.00006 -0.00010 0.00003 0.00003 -0.00010 0.00009 -0.00004 -0.00042 -0.00047 -0.00055 -0.00060 -0.00054 -0.00060 0.00016 0.00020 0.00004 0.00007 0.00001 0.00005 0.00001 -0.00010 0.00010 0.00002 -0.00007 -0.00002 -0.00006 -0.00002 0.00001 0.00017 0.00005 -0.00015 0.00014 0.00010 0.00004 0.00005 -0.00001 -0.00005 0.00000 0.00001 0.00011 0.00003 -0.00008 -0.00003 0.00003 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00002 -0.00002 -0.00013 0.00006 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00004 0.00014 -0.00044 -0.00036 0.00032 -0.00014 -0.00033 -0.00005 0.00012 -0.00007 0.00009 0.00002 -0.00011 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00013 -0.00006 -0.00012 0.00005 0.00015 -0.00005 -0.00001 0.00002 0.00004 -0.00016 0.00005 0.00011 -0.00007 -0.00007 0.00001 -0.00004 0.00006 -0.00010 0.00004 -0.00001 -0.00005 0.00005 0.00004 -0.00006 0.00002 -0.00007 0.00003 0.00004 0.00017 -0.00005 -0.00006 -0.00003 -0.00017 0.00013 -0.00006 0.00003 -0.00008 0.00003 0.00005 0.00004 -0.00003 -0.00001 -0.00001 0.00013 0.00002 -0.00010 -0.00005 -0.00002 0.00003 0.00003 0.00002 -0.00002 -0.00008 -0.00015 0.00023 0.00006 -0.00010 0.00004 -0.00007 -0.00008 0.00011 -0.00006 0.00014 0.00004 0.00019 -0.00109 -0.00119 -0.00104 0.00080 0.00085 0.00094 0.00205 0.00211 0.00220 0.00171 0.00172 0.00173 0.00068 0.00070 0.00071 0.00024 0.00026 0.00142 0.00144 0.00085 0.00102 -0.00026 -0.00009 -0.00024 0.00003 -0.00027 0.00000 -0.00037 -0.00013 -0.00035 -0.00011 0.00036 0.00045 0.00021 0.00008 0.00016 -0.00007 -0.00008 0.00011 0.00020 0.00039 -0.00060 -0.00063 -0.00060 -0.00085 -0.00088 -0.00085 0.00011 0.00008 0.00035 0.00032 0.00113 0.00098 0.00120 0.00105 0.00122 0.00107 0.00001 -0.00013 0.00000 -0.00004 -0.00018 -0.00004 0.00012 -0.00002 0.00012 -0.00007 -0.00007 -0.00006 0.00005 0.00005 0.00007 -0.00002 -0.00002 -0.00001 0.00007 0.00010 -0.00011 -0.00009 -0.00001 -0.00003 0.00002 0.00000 0.00025 0.00024 0.00021 0.00021 0.00016 0.00016 -0.00002 -0.00020 -0.00003 -0.00021 -0.00012 -0.00030 4.10613 2.39248 2.64306 1.88103 2.63975 1.88146 2.35504 2.35797 2.78211 2.76061 2.76079 2.71756 2.61486 1.95082 2.71179 2.69822 2.87398 2.67725 2.87919 2.67312 2.92960 2.09994 2.08703 2.93783 2.08753 2.08468 2.91358 2.09274 2.09859 2.66261 2.66250 2.06671 2.06591 2.88740 2.10773 2.08927 2.89656 2.10279 2.08998 2.08835 2.08811 2.08765 2.08906 2.08838 2.08990 1.91610 1.91875 2.06406 2.03030 2.02224 2.20783 2.07912 1.98537 2.04936 2.09711 2.13609 2.09931 2.03789 2.14587 2.11488 2.05282 2.11526 1.98143 1.98421 1.90435 1.86257 1.85590 1.86783 1.96542 1.90485 1.92344 1.89807 1.90075 1.86866 2.02387 1.88890 1.88813 1.91402 1.90533 1.83402 2.20080 2.10063 1.98157 2.11704 2.03045 2.13568 2.12486 2.08869 2.06947 2.07859 2.10616 2.09840 1.96791 1.99233 1.91325 1.87426 1.85606 1.85163 1.95916 1.99486 1.91053 1.88335 1.86029 1.84776 1.95222 1.91764 1.93523 1.88124 1.88589 1.88964 1.95086 1.91799 1.95496 1.86837 1.88475 1.88357 2.14579 1.91333 2.22405 2.14643 1.92115 2.21555 -0.01793 3.12849 -0.03691 3.09417 2.44513 -1.70440 0.37878 -1.30820 0.82545 2.90864 -1.17507 0.96996 3.04407 2.57550 -1.56265 0.51145 2.36473 -1.76622 0.30267 -1.37384 0.77839 2.84728 2.15520 -1.02343 -0.81804 2.28652 0.02866 -3.09227 3.00964 -0.11129 -0.01106 3.11478 -3.11473 0.01111 -0.01276 -3.13179 3.08990 -0.02913 1.58165 -2.59190 -0.54452 -1.54318 0.56645 2.61383 -3.13383 0.01401 -0.00845 3.13939 -2.87028 1.25451 -0.72398 0.24794 -1.91046 2.39424 0.02309 -3.13906 -3.09593 0.02510 2.82753 -0.33341 0.62781 -2.53313 -1.36159 1.76066 -1.05219 -3.14075 1.05422 3.11749 1.02892 -1.05929 1.08679 -1.00178 -3.08998 -1.13532 3.07604 0.98254 1.00995 -1.06187 3.12781 3.01061 0.93879 -1.15471 3.12764 -0.00442 -0.01991 3.13122 0.00049 3.13259 -3.12076 0.01134 3.12062 -0.01587 0.91099 -2.22550 -1.06532 2.08138 2.98974 -0.16289 0.77617 -2.37647 -1.20188 1.92867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000012 0.008969 0.002360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.469396e-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 R41 R42 R43 R44 R45 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 16 15 23 44 24 45 23 24 12 19 20 9 15 31 10 11 13 16 14 17 15 25 26 21 27 28 22 29 30 18 18 32 37 23 33 34 24 35 36 38 39 40 41 42 43 2.1729 1.2661 1.3986 0.9954 1.3969 0.9956 1.2463 1.2478 1.4722 1.4608 1.4609 1.4382 1.3837 1.0323 1.435 1.4278 1.5208 1.4168 1.5236 1.4145 1.5502 1.1112 1.1045 1.5546 1.1047 1.1031 1.5418 1.1074 1.1105 1.409 1.4089 1.0937 1.0932 1.528 1.1153 1.1056 1.5329 1.1127 1.106 1.1051 1.105 1.1047 1.1055 1.1051 1.1059 -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 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 23 24 12 12 19 9 9 15 8 8 10 9 9 13 9 9 14 7 7 7 15 15 25 10 10 10 21 21 27 11 11 11 22 22 29 2 2 8 1 1 10 11 11 18 16 16 17 7 7 7 23 23 33 7 7 7 24 24 35 13 13 13 38 38 39 14 14 14 41 41 42 3 3 5 4 4 6 3 4 7 7 7 8 8 8 9 9 9 10 10 10 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 44 45 19 20 20 15 31 31 10 11 11 13 16 16 14 17 17 15 25 26 25 26 26 21 27 28 27 28 28 22 29 30 29 30 30 8 12 12 10 18 18 18 32 32 17 37 37 23 33 34 33 34 34 24 35 36 35 36 36 38 39 40 39 40 40 41 42 43 42 43 43 5 19 19 6 20 20 109.7866 109.9343 118.2543 116.3533 115.8865 126.4807 119.1326 113.7721 117.4226 120.1487 122.3929 120.2766 116.7612 122.9554 121.1733 117.6172 121.1969 113.5274 113.688 109.1034 106.7211 106.3422 107.0158 112.6018 109.1425 110.2057 108.7505 108.9024 107.0755 115.9564 108.2198 108.1857 109.6692 109.1665 105.0842 126.0936 120.3625 113.5336 121.2976 116.3391 122.3625 121.7429 119.6765 118.5704 119.0982 120.6722 120.2273 112.7432 114.1547 109.6245 107.3891 106.3546 106.0832 112.2551 114.2954 109.4698 107.9063 106.5836 105.8665 111.8558 109.8733 110.8815 107.7795 108.0524 108.2738 111.7788 109.8937 112.0088 107.0478 107.987 107.9218 122.9491 109.6346 127.4157 122.9781 110.0797 126.9392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 44 45 45 19 19 19 20 20 20 12 12 12 20 20 20 12 12 12 19 19 19 15 15 31 31 9 9 31 31 8 8 11 11 8 8 10 10 9 9 9 16 16 16 9 9 13 13 9 9 9 17 17 17 9 9 14 14 7 7 25 25 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 1 1 10 10 11 11 32 32 7 7 33 33 34 34 7 7 35 35 36 3 3 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 23 23 24 24 12 12 12 12 12 12 19 19 19 19 19 19 20 20 20 20 20 20 9 9 9 9 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 13 13 16 16 16 16 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 5 19 6 20 15 25 26 15 25 26 23 33 34 23 33 34 24 35 36 24 35 36 10 11 10 11 2 12 2 12 13 16 13 16 14 17 14 17 21 27 28 21 27 28 1 18 1 18 22 29 30 22 29 30 18 32 18 32 2 8 2 8 2 8 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 37 17 37 16 37 16 37 3 5 3 5 3 5 4 6 4 6 4 -1.0233 179.254 -2.121 177.2858 140.0879 -97.6575 21.6918 -74.8916 47.363 166.7123 -67.3722 55.5259 174.3583 147.4477 -89.6543 29.1781 135.3911 -101.2956 17.2426 -78.7546 44.5587 163.0969 123.4698 -58.6534 -46.9513 130.9255 1.5934 -177.2325 172.4544 -6.3715 -0.6198 178.4624 -178.4455 0.6367 -0.7101 -179.431 177.058 -1.6629 90.6011 -148.5304 -31.2109 -88.4223 32.4462 149.7657 -179.5508 0.796 -0.4953 179.8515 -164.4203 71.9141 -41.4462 14.2547 -109.4109 137.2289 1.3166 -179.8599 -177.404 1.4195 161.9404 -19.1591 35.9022 -145.1973 -78.0835 100.817 -60.2863 -179.9442 60.4025 178.621 58.9631 -60.6902 62.2614 -57.3966 -177.0499 -65.0453 176.2483 56.2985 57.8626 -60.8439 179.2064 172.4968 53.7903 -66.1594 179.1964 -0.2586 -1.1342 179.4108 0.0283 179.4858 -178.8079 0.6496 178.7841 -0.9229 52.1838 -127.5233 -61.0475 119.2454 171.3007 -9.3218 44.4731 -136.1494 -68.8558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.08606999999984 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1.383651 2.519717 3.599932 3.193898 1.550219 3.917885 3.154735 0.000000 2.172860 5.103967 8.053146 7.292013 5.838134 5.667020 6.298728 3.733644 2.428433 1.416763 2.838492 6.109971 2.581555 4.361343 4.821263 0.000000 4.410727 4.474222 9.053824 6.821327 6.916802 5.925599 6.359407 3.756006 2.431484 2.852831 1.414549 6.000177 4.373373 2.560280 4.534308 2.429236 0.000000 3.069731 5.274585 9.134327 7.535149 6.928523 6.273783 6.921331 4.256418 2.818623 2.475779 2.466408 6.641386 3.882286 3.863574 5.215212 1.408985 1.408946 0.000000 8.586867 4.892528 2.393095 4.350378 2.490358 3.359361 1.460762 3.912546 5.278682 5.815225 6.312971 2.517412 5.219045 6.311936 3.771486 7.213389 7.611819 8.015133 0.000000 8.468743 4.243291 4.815821 2.402380 4.207760 2.491102 1.460920 3.248418 4.475693 5.461899 5.031100 2.492233 5.507002 4.608234 3.204558 6.700307 6.373176 7.109188 2.476192 0.000000 3.941848 5.685111 5.283724 5.965995 3.506504 3.711506 4.746763 3.524140 3.421841 2.558766 4.679110 5.207937 1.554648 5.815016 4.725412 3.424288 5.165827 4.670051 5.043586 5.379007 0.000000 7.304301 4.420963 9.695472 5.994088 7.912151 6.150066 6.247189 4.447875 3.912259 5.089184 2.599014 5.863318 6.443652 1.541806 4.666623 5.216030 2.953973 4.350101 7.691497 5.744764 7.044348 0.000000 7.904132 5.190809 1.398593 5.484134 1.246265 3.917387 2.488834 4.061330 5.271774 5.450459 6.523216 3.132894 4.509485 6.846593 4.096171 6.838464 7.696858 7.848377 1.527968 3.750710 4.355560 8.319019 0.000000 7.982749 5.169755 5.177194 1.396935 4.548261 1.247794 2.486002 3.541357 4.461730 5.244649 5.020914 3.698746 5.290556 4.830338 4.048487 6.357425 6.192889 6.789137 3.192299 1.532862 4.793240 5.828867 4.189282 0.000000 8.778073 2.596572 5.116425 5.070359 4.182112 4.803806 2.171817 3.290449 4.596804 5.672049 5.121918 1.111226 5.744098 4.603353 2.151571 6.943939 6.515095 7.318716 3.138964 2.744991 6.286120 5.905679 3.998537 4.175549 0.000000 7.910494 2.844876 3.877655 5.740262 2.655157 4.730248 2.109869 3.010301 4.326733 5.008540 5.270940 1.104450 4.673344 5.264257 2.141610 6.370226 6.569146 7.051821 2.574071 3.409312 5.280220 6.748155 2.729474 4.534028 1.781273 0.000000 2.889809 5.353947 6.177566 7.624190 4.032454 5.507893 5.688552 3.857365 3.409567 2.152918 4.621824 5.587924 1.104657 5.960284 4.785395 2.729650 4.864267 4.112002 6.103790 6.578693 2.177447 7.217964 5.210434 6.381632 6.622230 5.415200 0.000000 4.423587 4.027509 4.802064 6.392086 2.511651 4.378277 3.983488 2.492790 2.702863 2.165373 4.111760 3.850863 1.103146 5.135215 3.255980 3.428440 4.857331 4.605723 4.432422 5.005034 2.178311 6.576512 3.659560 5.061770 4.911176 3.670749 1.775623 0.000000 6.994784 2.276122 8.177939 5.865317 6.348658 5.635339 4.839440 3.050080 2.933869 4.280903 2.145433 4.075899 5.397423 1.107433 2.790386 4.846297 3.192173 4.433349 6.268205 4.750683 6.272053 2.180135 6.794405 5.292467 4.096159 4.832813 6.170066 5.211295 0.000000 6.949676 3.139300 7.586608 4.226928 5.957135 4.206625 4.089856 2.656558 2.735248 4.118340 2.147270 3.880440 5.140164 1.110525 2.898716 4.808177 3.350610 4.529753 5.528259 3.608915 5.588794 2.175942 6.231176 3.808489 4.046557 4.846403 6.097095 5.063944 1.760617 0.000000 5.766266 3.214904 4.657279 4.189091 2.817358 2.552467 2.201251 1.032277 2.139943 2.763281 3.295447 2.468611 2.726082 3.762037 2.032631 4.116555 4.486376 4.829264 3.190384 2.814606 2.966494 5.205826 3.294955 2.898385 3.449008 2.962475 3.798668 2.323037 3.985666 3.264245 0.000000 5.222453 5.076941 10.034425 7.314375 7.933681 6.701374 7.150459 4.651158 3.429449 3.946269 2.174605 6.753880 5.466869 2.767968 5.288663 3.413554 1.093656 2.157556 8.468318 7.019080 6.220060 2.561970 8.663127 6.852508 7.140006 7.391357 5.936326 5.933685 3.398421 3.671197 5.416175 0.000000 9.572430 5.273919 2.565842 5.010648 3.201993 4.378000 2.170536 4.736572 6.151305 6.760908 7.120208 2.838462 6.174638 6.975434 4.310961 8.170238 8.462877 8.936873 1.115350 3.045487 6.102553 8.334081 2.144139 4.020270 3.131004 2.733748 7.009981 5.300047 6.797042 6.195219 4.147921 9.280784 0.000000 8.903197 5.754292 2.615392 3.839291 3.142155 2.958476 2.107372 4.485683 5.763163 6.248276 6.762541 3.442385 5.640475 6.759752 4.573219 7.597141 8.019027 8.397473 1.105605 2.553880 5.162869 8.049000 2.123303 2.828894 4.010853 3.649874 6.556606 5.009143 6.867330 5.877652 3.633398 8.859734 1.774713 0.000000 9.569251 5.050034 5.030687 2.530605 4.894789 3.244797 2.170274 4.329466 5.575048 6.571929 6.065720 3.147943 6.563852 5.493594 4.114624 7.812291 7.412738 8.197712 2.718811 1.112716 6.368924 6.513552 4.195630 2.153285 3.104946 3.971703 7.622793 6.012347 5.573509 4.462620 3.896521 8.000863 2.944005 2.616901 0.000000 8.402999 3.668072 5.742412 2.694772 4.839625 3.100172 2.105831 3.038690 4.134607 5.327032 4.409893 2.523045 5.658759 3.729705 2.846271 6.468610 5.768880 6.676378 3.394735 1.105967 5.742866 4.786405 4.574268 2.130856 2.537089 3.601169 6.729686 5.208535 3.832103 2.716009 2.956940 6.299437 3.875321 3.632898 1.770367 0.000000 3.098912 6.277588 10.150632 8.457771 7.940160 7.234762 8.008815 5.349640 3.911852 3.463009 3.452667 7.729435 4.760355 4.734302 6.289135 2.179896 2.175126 1.093235 9.090725 8.164238 5.480000 4.958068 8.888388 7.780715 8.390898 8.125711 4.822006 5.558352 5.309808 5.462717 5.905561 2.482418 10.022712 9.448937 9.246252 7.713984 0.000000 4.766763 5.417329 4.954684 4.872865 3.361367 2.612171 3.994323 3.105061 3.258766 2.846233 4.448007 4.675389 2.217517 5.367775 4.332119 3.857372 5.129926 4.904766 4.356145 4.439721 1.105114 6.584383 3.956233 3.722936 5.711071 4.923453 3.111119 2.557943 5.887739 4.956568 2.359312 6.132757 5.458538 4.350891 5.406979 4.855855 5.794030 0.000000 4.573381 6.294783 4.720787 6.482643 3.205777 4.160518 5.001235 4.249724 4.364423 3.506180 5.690810 5.532118 2.192214 6.777802 5.293878 4.379370 6.223357 5.689711 4.981390 5.790495 1.104964 8.066682 4.033114 5.262847 6.638010 5.425656 2.505198 2.496729 7.151600 6.499448 3.575326 7.290373 5.986492 5.067085 6.689830 6.310427 6.469150 1.785487 0.000000 3.376062 6.463052 6.296895 6.428376 4.605534 4.264177 5.704584 4.282712 3.867741 2.832109 4.928816 6.187881 2.204933 6.170414 5.574928 3.246140 5.140175 4.443491 6.055566 6.174301 1.104741 7.236028 5.423685 5.402697 7.239078 6.329820 2.531528 3.102082 6.755960 6.020579 3.828202 6.140398 7.136021 6.079946 7.170424 6.474788 5.090019 1.788404 1.790787 0.000000 7.296512 4.743731 10.424624 7.078380 8.519409 7.093855 7.067245 5.049761 4.332162 5.376079 2.932940 6.525014 6.808659 2.205458 5.207809 5.294564 2.898516 4.250778 8.509532 6.701455 7.571686 1.105486 9.031565 6.842697 6.560390 7.315616 7.456152 6.977797 2.531146 3.107402 5.904801 2.225942 9.136446 8.944770 7.495495 5.742318 4.695576 7.247026 8.604231 7.716308 0.000000 8.370672 4.704564 9.989897 5.950449 8.369101 6.483449 6.392258 4.997119 4.725850 6.004977 3.532471 6.002892 7.276707 2.181294 4.995976 6.256579 4.045850 5.445594 7.844197 5.735817 7.832454 1.105121 8.640771 5.956389 5.851026 6.952247 8.107783 7.299323 2.521567 2.470208 5.713523 3.645185 8.378859 8.185902 6.348280 4.692499 6.061760 7.274494 8.816056 8.097570 1.777561 0.000000 7.142549 5.241111 9.971582 5.813740 8.221064 6.004602 6.601114 4.807598 4.149236 5.173397 2.872273 6.437833 6.543455 2.208674 5.284210 5.158722 2.964368 4.235322 8.001027 5.981921 6.948300 1.105930 8.618797 5.781632 6.583476 7.351629 7.325293 6.825959 3.114691 2.582355 5.426517 2.504570 8.732367 8.226233 6.759772 5.113362 4.741319 6.455783 8.009046 6.995868 1.788926 1.787892 0.000000 8.691771 6.923753 0.995389 7.145941 2.415918 5.471932 4.446652 5.830453 6.885275 6.756545 8.230173 5.000259 5.512894 8.710484 5.917156 8.053632 9.288584 9.228113 3.271367 5.639821 5.206744 10.199039 1.972154 5.916634 5.804047 4.368140 5.918014 4.737616 8.652189 8.148954 5.057741 10.311428 3.498435 3.522719 5.950261 6.523581 10.203204 5.077736 4.485454 6.189665 10.868617 10.575146 10.467472 0.000000 8.834671 6.814561 6.816658 0.995634 6.372531 2.418403 4.443177 5.155319 5.732849 6.450159 5.989990 5.609762 6.663252 5.709352 5.800588 7.301309 6.928719 7.538779 5.015624 3.280307 5.921768 6.286515 5.994487 1.972589 5.960365 6.494351 7.726386 6.673348 6.402168 4.687496 4.603828 7.407438 5.764053 4.398714 3.484615 3.576694 8.392034 4.829352 6.454308 6.230828 7.363097 6.329106 5.935313 7.540389 0.000000 0.2329630 0.0993273 0.0824672 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 277 277 277 277 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17205 NPrTT= 86872 LenC2= 15362 LenP2D= 47925. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 283 RedAO= T EigKep= 4.57D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1117.42155477780 -1117.34039320484 0.081161572968 -1117.78644659868 -0.446053393839 -1117.80252729079 -0.016080692110 -1117.95401624061 -0.151488949827 -1117.95891407654 -0.004897835932 -1117.95969081647 -0.000776739923 -1117.95994342035 -0.000252603878 -1117.95995639626 -0.000012975913 -1117.95995735806 -0.000000961799 -1117.95995749747 -0.000000139413 -1117.95995751175 -0.000000014280 -1117.95995751407 -0.000000002317 -1117.95995751444 -0.000000000376 -1117.95995751449 -0.000000000043 -1117.95995751445 0.000000000041 -1117.95995751 16 1.105744970648e+03 -6.862676905190e+03 2.511358301618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 262303 IEndB= 262303 NGot= 402653184 MDV= 402487894 LenX= 402487894 LenY= 402407364 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.83685972e+00 -3.02654713e-01 -4.46560633e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 53 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010759790 0.002305447 -0.010426565 -0.023818174 0.021876023 0.062289218 0.020881260 -0.013307475 -0.012801226 -0.015482157 -0.007850153 0.025154102 -0.065170150 0.011226159 -0.004657782 0.043207928 -0.029539653 -0.046071009 0.019034125 0.016757845 -0.002932456 -0.006133545 -0.007356140 -0.007005378 0.006463324 0.001892210 -0.000436864 0.004710723 0.007855790 -0.004115793 0.004925526 0.001723290 0.002120443 -0.008138712 0.000378773 -0.006322825 -0.004445476 0.015876274 -0.001400971 0.011525942 0.005847631 0.007701039 0.020559056 -0.007942015 -0.058539465 -0.006059293 -0.002277914 0.000461232 0.000103614 -0.002484923 0.006698724 -0.012056871 -0.006848270 0.005751957 0.003643485 -0.015000282 0.011504431 -0.015890478 0.003030988 0.005511433 0.005166428 -0.004154506 -0.006677148 -0.000157441 -0.002937580 0.002777334 0.054942081 -0.006531219 0.001850293 -0.028061456 0.026779672 0.036290551 0.001086651 -0.004241009 0.002534516 0.001623206 -0.006862297 0.004642288 0.003937494 -0.005164140 0.002764819 0.001685369 -0.003481655 0.000699990 -0.000203021 -0.007213065 -0.004212936 -0.002678251 0.001820190 0.000021648 0.003865757 0.008064997 0.009061336 -0.000496984 -0.001799552 0.000995249 -0.001878168 0.003515830 0.000017309 -0.013610891 0.009213136 -0.004062089 0.001486074 0.001890709 -0.003713689 0.009837169 -0.005310609 -0.011045394 -0.001058316 -0.000308246 -0.000366121 0.001204422 -0.000939493 -0.001829518 0.001633939 0.003700291 -0.005045388 -0.003595608 -0.003244585 -0.000656911 -0.004400854 0.000642628 0.003900244 0.004307469 -0.000015451 0.003303301 -0.001686069 -0.005501170 -0.003150237 -0.001596361 0.003243546 0.002831476 0.001547022 0.002669973 -0.003413171 0.065170150 0.014853944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1117.98804747574 -1117.98807138775 -0.000023912008 -1117.98807038736 0.000001000391 -1117.98807166226 -0.000001274906 -1117.98807167946 -0.000000017200 -1117.98807169628 -0.000000016812 -1117.98807169729 -0.000000001010 -1117.98807169739 -0.000000000106 -1117.98807169740 -0.000000000010 -1117.98807170 9 1.104759528422e+03 -6.897263626901e+03 2.529233220635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 262303 IEndB= 262303 NGot= 402653184 MDV= 402487894 LenX= 402487894 LenY= 402407364 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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H H H H H H H H H H 0.058090 -0.247480 -0.410237 -0.408037 -0.224344 -0.228565 -0.154866 -0.485774 0.138026 0.493094 0.356058 -0.486607 -0.593596 -0.476526 0.156066 -0.535508 -0.402197 -0.203843 -0.437817 -0.453382 -0.680065 -0.723077 0.212830 0.206892 0.242063 0.258973 0.234659 0.264007 0.285537 0.189536 0.388253 0.245234 0.253687 0.268224 0.259934 0.280770 0.245527 0.243831 0.216474 0.227727 0.214832 0.219086 0.216061 0.388144 0.388307 0.00000 2.66882681e+00 -8.15828295e-01 -3.50486736e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7835 -2.0736 -0.0891 7.0939 -152.3754 -155.5933 -150.6538 5.8192 -10.5107 -12.6808 0.4988 -2.7191 2.2203 5.8192 -10.5107 -12.6808 376.9973 -4.9225 264.1853 159.1339 7.5822 132.5334 133.5459 40.5054 87.5883 1.4788 -8259.9891 -1542.6666 -3937.6910 -460.6810 -483.4521 -619.4342 87.1264 -533.9175 -5.8907 -1618.7583 -2030.7334 -1011.8416 32.5278 -181.1143 -68.5519 0 -1117.9880717 7.86E-9 1.705E-5 0.3708486,-2.0216185,1.6507699,4.3264371,-7.8144803,-9.4278745 C01 [X(C16H21I1N2O5)] 2.6688268 -0.8158283 -0.0350487 @ -0.000004473 -0.000003578 0.000003052 0.000021936 -0.000020271 -0.000042983 0.000012133 0.000000146 -0.000008908 -0.000000464 0.000009652 0.000009412 0.000014720 0.000012192 -0.000021753 0.000016728 0.000000601 0.000014618 -0.000010019 0.000023928 0.000036855 -0.000082190 -0.000036512 0.000028068 0.000033800 0.000016861 -0.000027541 0.000001132 -0.000013082 0.000010890 -0.000006980 -0.000001198 -0.000000183 0.000012863 0.000005114 -0.000032478 -0.000001938 -0.000044391 0.000001698 -0.000004335 -0.000004373 -0.000000437 0.000004706 0.000034608 0.000059738 0.000031853 -0.000003223 0.000002133 -0.000001308 -0.000004329 -0.000013179 -0.000012760 -0.000005323 0.000007438 0.000007661 -0.000039530 -0.000038671 -0.000025739 -0.000011950 -0.000024363 0.000004829 0.000004779 0.000000457 -0.000003065 0.000003331 0.000004827 -0.000025351 -0.000017931 0.000027716 -0.000011437 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AuxInfo=1/0/N:22,21,14,13,17,18,12,19,20,11,10,16,15,23,24,9,1,8,7,2,3,5,4,6/E:(8,9)(14,15)(21,23)(22,24)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,24.1/rA:45IO1OOO1O1NNC3C3C3CCCC3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s9;s7;s10;s11;s2s8s12;s1s10;s11;s16s17;s7;s7;s13;s14;s3s5s19;s4s6s20;s12;s12;s13;s13;s14;s14;s8;s17;s19;s19;s20;s20;s18;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000219087 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H21IN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 427.08606999999984 0 1 AuxInfo=1/0/N:22,21,14,13,17,18,12,19,20,11,10,16,15,23,24,9,1,8,7,2,3,5,4,6/E:(8,9)(14,15)(21,23)(22,24)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,24.1/rA:45IO1OOO1O1NNC3C3C3CCCC3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s9;s7;s10;s11;s2s8s12;s1s10;s11;s16s17;s7;s7;s13;s14;s3s5s19;s4s6s20;s12;s12;s13;s13;s14;s14;s8;s17;s19;s19;s20;s20;s18;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22422.inp" -scrdir="/scratch/" chk=000219087-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 000219087 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 45 127 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000296 0.000073 0.080399 0.025715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.798834e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2145.2828395411 283 655 283 89 89 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.08606999999984 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5.007886 2.483860 1.427812 2.508615 0.000000 7.842853 2.447526 4.386490 4.819279 3.156910 4.073108 1.472222 2.455723 3.847957 4.772847 4.627454 0.000000 3.422470 4.641627 5.607834 6.531488 3.420974 4.454485 4.697785 2.864381 2.563750 1.520846 3.891733 4.699577 0.000000 6.531296 3.035974 8.234807 5.308467 6.401535 5.081440 4.878328 2.939431 2.571406 3.903102 1.523603 4.425784 5.131559 0.000000 6.699047 1.266097 5.463695 5.138829 3.677130 4.234244 2.528385 1.383651 2.519717 3.599931 3.193897 1.550220 3.917884 3.154734 0.000000 2.172860 5.103967 8.053146 7.292012 5.838133 5.667020 6.298727 3.733643 2.428433 1.416763 2.838493 6.109970 2.581554 4.361343 4.821262 0.000000 4.410727 4.474222 9.053824 6.821327 6.916803 5.925599 6.359407 3.756006 2.431485 2.852831 1.414550 6.000178 4.373373 2.560280 4.534308 2.429236 0.000000 3.069731 5.274586 9.134327 7.535149 6.928523 6.273783 6.921331 4.256418 2.818623 2.475779 2.466409 6.641387 3.882286 3.863574 5.215212 1.408985 1.408946 0.000000 8.586866 4.892528 2.393094 4.350378 2.490358 3.359360 1.460762 3.912546 5.278682 5.815225 6.312971 2.517412 5.219044 6.311935 3.771486 7.213388 7.611819 8.015133 0.000000 8.468744 4.243291 4.815821 2.402380 4.207761 2.491103 1.460920 3.248418 4.475694 5.461899 5.031100 2.492233 5.507003 4.608234 3.204559 6.700308 6.373177 7.109189 2.476192 0.000000 3.941848 5.685111 5.283724 5.965995 3.506504 3.711506 4.746763 3.524141 3.421841 2.558766 4.679110 5.207937 1.554648 5.815016 4.725412 3.424288 5.165828 4.670052 5.043586 5.379007 0.000000 7.304301 4.420962 9.695471 5.994088 7.912151 6.150067 6.247188 4.447874 3.912259 5.089183 2.599014 5.863318 6.443652 1.541806 4.666622 5.216030 2.953973 4.350101 7.691497 5.744764 7.044348 0.000000 7.904133 5.190809 1.398593 5.484133 1.246266 3.917387 2.488834 4.061331 5.271774 5.450459 6.523216 3.132894 4.509486 6.846593 4.096171 6.838464 7.696859 7.848378 1.527967 3.750710 4.355560 8.319019 0.000000 7.982748 5.169755 5.177194 1.396935 4.548260 1.247794 2.486003 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3.946269 2.174606 6.753880 5.466869 2.767968 5.288663 3.413554 1.093655 2.157557 8.468318 7.019081 6.220060 2.561969 8.663127 6.852508 7.140006 7.391357 5.936326 5.933685 3.398421 3.671197 5.416175 0.000000 9.572429 5.273919 2.565842 5.010648 3.201993 4.378000 2.170536 4.736573 6.151305 6.760907 7.120208 2.838462 6.174638 6.975434 4.310961 8.170237 8.462878 8.936874 1.115350 3.045488 6.102553 8.334081 2.144138 4.020271 3.131004 2.733748 7.009981 5.300046 6.797043 6.195219 4.147922 9.280784 0.000000 8.903196 5.754291 2.615392 3.839291 3.142155 2.958476 2.107372 4.485683 5.763162 6.248276 6.762540 3.442384 5.640475 6.759752 4.573219 7.597141 8.019028 8.397474 1.105605 2.553880 5.162869 8.049000 2.123302 2.828894 4.010853 3.649874 6.556606 5.009142 6.867330 5.877652 3.633397 8.859734 1.774713 0.000000 9.569251 5.050034 5.030686 2.530605 4.894789 3.244798 2.170275 4.329467 5.575049 6.571929 6.065720 3.147942 6.563852 5.493594 4.114624 7.812291 7.412738 8.197713 2.718812 1.112716 6.368924 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8.509532 6.701455 7.571686 1.105486 9.031565 6.842697 6.560390 7.315616 7.456152 6.977797 2.531145 3.107402 5.904801 2.225941 9.136446 8.944769 7.495496 5.742318 4.695575 7.247026 8.604231 7.716307 0.000000 8.370672 4.704564 9.989897 5.950449 8.369101 6.483449 6.392258 4.997119 4.725851 6.004977 3.532471 6.002892 7.276708 2.181295 4.995976 6.256579 4.045850 5.445594 7.844198 5.735817 7.832454 1.105122 8.640772 5.956390 5.851026 6.952247 8.107784 7.299323 2.521567 2.470209 5.713524 3.645185 8.378860 8.185902 6.348280 4.692499 6.061760 7.274494 8.816056 8.097570 1.777561 0.000000 7.142548 5.241110 9.971582 5.813740 8.221064 6.004602 6.601114 4.807597 4.149236 5.173396 2.872273 6.437833 6.543455 2.208675 5.284210 5.158722 2.964368 4.235322 8.001027 5.981922 6.948301 1.105931 8.618797 5.781632 6.583476 7.351629 7.325293 6.825959 3.114691 2.582356 5.426517 2.504570 8.732368 8.226233 6.759773 5.113362 4.741318 6.455783 8.009047 6.995868 1.788926 1.787892 0.000000 8.691771 6.923754 0.995390 7.145941 2.415919 5.471932 4.446652 5.830454 6.885276 6.756545 8.230173 5.000259 5.512895 8.710484 5.917157 8.053632 9.288585 9.228114 3.271367 5.639822 5.206744 10.199040 1.972155 5.916635 5.804048 4.368140 5.918015 4.737616 8.652190 8.148954 5.057741 10.311428 3.498435 3.522719 5.950262 6.523581 10.203204 5.077737 4.485454 6.189666 10.868618 10.575147 10.467472 0.000000 8.834671 6.814561 6.816658 0.995635 6.372531 2.418404 4.443178 5.155320 5.732849 6.450159 5.989990 5.609762 6.663252 5.709353 5.800588 7.301309 6.928719 7.538779 5.015624 3.280307 5.921769 6.286516 5.994486 1.972589 5.960365 6.494351 7.726386 6.673348 6.402168 4.687496 4.603829 7.407439 5.764054 4.398714 3.484616 3.576695 8.392034 4.829352 6.454308 6.230828 7.363098 6.329106 5.935314 7.540389 0.000000 C16H21IN2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.08606999999984 AuxInfo=1/0/N:22,21,14,13,17,18,12,19,20,11,10,16,15,23,24,9,1,8,7,2,3,5,4,6/E:(8,9)(14,15)(21,23)(22,24)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,24.1/rA:45IO1OOO1O1NNC3C3C3CCCC3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s9;s7;s10;s11;s2s8s12;s1s10;s11;s16s17;s7;s7;s13;s14;s3s5s19;s4s6s20;s12;s12;s13;s13;s14;s14;s8;s17;s19;s19;s20;s20;s18;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2329630 0.0993273 0.0824672 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= 17205 NPrTT= 86872 LenC2= 15362 LenP2D= 47925. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 283 RedAO= T EigKep= 4.57D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1117.43913829428 -1117.17268576133 0.266452532949 -1117.73496084297 -0.562275081631 -1117.79874574721 -0.063784904245 -1117.97262269615 -0.173876948935 -1117.98608338728 -0.013460691138 -1117.98748905757 -0.001405670289 -1117.98798864311 -0.000499585533 -1117.98802812464 -0.000039481535 -1117.98803243784 -0.000004313194 -1117.98803307380 -0.000000635963 -1117.98803316679 -0.000000092991 -1117.98803318327 -0.000000016479 -1117.98803318509 -0.000000001822 -1117.98803318516 -0.000000000074 -1117.98803318523 -0.000000000067 -1117.98803319 16 1.104760067548e+03 -6.897264822095e+03 2.529233881821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 262771 IEndB= 262771 NGot= 402653184 MDV= 402487426 LenX= 402487426 LenY= 402406896 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652447 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 4.47D+02 8.32D+00. AX will form 138 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.54D+02 2.92D+00. 135 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 3.64D-01 8.57D-02. 135 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.55D-04 7.89D-04. 93 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.33D-08 1.83D-05. 9 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 2.67D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.68D-15 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 647 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.253 19.569 250.601 -15.365 -4.574 155.523 484.103 50.039 436.636 -32.489 -23.635 270.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8984.200S 2017-11-28T14:23:17.000+01:00 -18.83706 -18.83399 -18.79547 -18.79274 -18.73299 -14.03428 -14.02674 -10.06367 -10.06210 -10.00029 -9.97425 -9.97348 -9.94929 -9.94511 -9.94264 -9.91951 -9.91344 -9.90672 -9.90039 -9.89118 -9.88709 -9.88250 -9.87173 -1.04430 -1.04182 -0.96534 -0.96315 -0.94609 -0.88517 -0.85150 -0.77926 -0.72841 -0.72282 -0.71266 -0.69334 -0.66629 -0.65060 -0.63718 -0.61679 -0.59117 -0.57454 -0.56892 -0.55072 -0.54354 -0.51462 -0.49259 -0.49074 -0.48572 -0.47742 -0.46190 -0.45729 -0.43907 -0.43516 -0.43280 -0.42807 -0.42105 -0.41797 -0.39630 -0.39494 -0.39114 -0.38073 -0.37434 -0.36958 -0.36622 -0.36480 -0.36079 -0.35682 -0.35069 -0.34520 -0.33249 -0.32710 -0.32008 -0.31324 -0.31128 -0.30347 -0.30049 -0.29669 -0.29215 -0.28590 -0.28137 -0.26249 -0.25889 -0.24776 -0.23683 -0.22411 -0.21840 -0.20530 -0.19829 -0.19006 -0.08132 -0.07187 -0.05814 -0.04434 -0.03202 -0.01488 0.01229 0.01799 0.03823 0.04568 0.05045 0.05541 0.07117 0.08481 0.09030 0.09339 0.09588 0.10080 0.10435 0.10559 0.11395 0.12101 0.12523 0.13215 0.13557 0.14657 0.15303 0.15478 0.15821 0.15996 0.16224 0.17090 0.17364 0.18145 0.18518 0.18731 0.19020 0.19055 0.20010 0.20204 0.20575 0.21276 0.21562 0.22406 0.23260 0.23776 0.23975 0.24839 0.25995 0.26484 0.26919 0.27281 0.28287 0.29178 0.29956 0.30270 0.30871 0.31402 0.31971 0.32558 0.32822 0.33531 0.34398 0.34726 0.35340 0.35692 0.36531 0.36832 0.37077 0.37542 0.37886 0.38402 0.39342 0.40236 0.40534 0.41238 0.41955 0.42486 0.42974 0.44139 0.44230 0.44575 0.44919 0.46041 0.46586 0.46664 0.47113 0.48471 0.49675 0.50548 0.51745 0.53138 0.53510 0.54750 0.55291 0.57938 0.58558 0.59603 0.60375 0.61792 0.62561 0.62890 0.63998 0.64589 0.65090 0.66410 0.67754 0.69594 0.70659 0.72960 0.74118 0.74240 0.75354 0.76232 0.78178 0.79574 0.79848 0.81533 0.82061 0.83750 0.84636 0.85627 0.87106 0.88291 0.89148 0.90206 0.90764 0.91997 0.93173 0.93489 0.95133 0.98066 0.99058 0.99310 1.00354 1.01356 1.02987 1.04091 1.06115 1.07927 1.08828 1.09273 1.10141 1.10596 1.10869 1.12030 1.12854 1.15155 1.15738 1.17455 1.19766 1.21881 1.25918 1.26580 1.26742 1.29595 1.32397 1.32526 1.33759 1.36897 1.39612 1.40667 1.47689 1.48808 1.54232 1.55760 1.57508 1.69924 1.71836 1.75302 13.36095 22.32138 22.35037 22.35788 22.44305 22.53224 22.57922 22.58427 22.58441 22.60737 22.61740 22.62222 22.68027 22.69256 22.71569 22.71909 22.81846 31.49692 31.54306 41.42457 41.42809 41.51398 41.52367 41.58437 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 I O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.058120 -0.247512 -0.410253 -0.408016 -0.224481 -0.228555 -0.154933 -0.485835 0.138207 0.493211 0.356388 -0.486561 -0.593643 -0.476679 0.156200 -0.535703 -0.402423 -0.203733 -0.437824 -0.453356 -0.680132 -0.723098 0.213075 0.206820 0.242008 0.258929 0.234634 0.264013 0.285529 0.189556 0.388215 0.245262 0.253708 0.268215 0.259945 0.280762 0.245463 0.243798 0.216497 0.227742 0.214840 0.219085 0.216053 0.388146 0.388312 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 I O O O O O N N C C C C C C C C C C C C C C C C 0.058120 -0.247512 -0.022107 -0.019704 -0.224481 -0.228555 -0.154933 -0.097620 0.138207 0.493211 0.356388 0.014377 -0.094996 -0.001594 0.156200 -0.535703 -0.157161 0.041730 0.084100 0.087351 0.007905 -0.073119 0.213075 0.206820 0.00000 2.46036247e+00 -3.60697817e-01 1.26752684e+00 2.85252947e+02 1.95692607e+01 2.50601378e+02 -1.53650891e+01 -4.57390485e+00 1.55523412e+02 -11.5667 -7.2393 -0.0004 0.0004 0.0005 3.4881 16.5641 24.7516 35.8694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9902 24.5734 35.8549 37.4699 44.5119 46.0075 56.2606 58.8165 62.2289 82.0092 93.7033 99.1737 113.9877 141.2606 149.6112 157.1400 186.2448 196.3286 202.1887 220.2990 250.4654 264.0752 290.3829 302.2943 317.0840 323.8067 330.9156 345.5551 359.9440 376.0352 451.2659 471.6708 476.3809 499.9392 515.8654 524.8957 542.8594 546.9712 589.9527 597.9357 601.5686 624.3268 628.1236 639.2887 641.4122 706.0646 747.3191 754.0862 780.2648 810.4856 825.1230 829.6594 842.0488 850.2051 882.7542 897.7095 936.0920 949.8727 964.5360 973.5942 977.0655 981.5518 1014.2644 1045.6271 1048.0821 1051.3860 1057.4563 1086.7111 1089.5107 1142.8418 1158.5788 1168.0984 1182.6293 1211.7850 1217.4197 1230.2853 1250.6655 1255.0880 1262.1142 1263.6596 1271.5558 1294.0298 1311.9992 1312.4223 1329.9535 1350.4713 1356.4385 1369.6273 1380.0265 1389.2279 1394.4112 1400.6083 1438.5239 1441.0106 1442.8592 1451.8662 1465.5870 1469.1735 1480.1882 1480.4063 1486.5952 1491.5250 1498.1391 1573.1902 1580.3676 1628.7805 1668.9827 1677.3765 2908.3001 2934.2056 2955.0607 2958.6621 2979.2603 2981.1343 3011.5763 3012.8856 3040.3689 3044.3979 3059.5236 3066.1448 3072.9953 3076.0612 3080.1574 3088.8853 3152.3275 3174.1289 3384.4270 3518.8505 3522.7486 5.7861 8.2289 7.9045 6.9782 5.9654 8.0346 6.5194 3.9011 6.9331 4.4702 3.6901 4.3602 2.3649 3.4110 4.1881 4.2544 4.0112 3.6228 1.2242 3.0278 2.5762 2.1518 3.0115 3.2734 2.1560 6.2183 4.8016 4.2878 3.6366 2.8377 4.1489 2.2445 2.4796 2.9825 3.3606 3.5854 4.6000 4.4575 3.8865 4.1435 4.5531 2.3889 2.5341 2.2615 1.4980 4.7898 2.7447 1.2627 1.5418 1.1574 1.6583 2.8776 3.6686 3.8351 4.0964 4.4594 4.1541 1.3491 2.2262 2.5107 2.3292 2.4603 1.7646 2.4097 1.9218 2.4641 1.9377 1.8712 1.9194 2.3090 1.7314 1.6295 2.3356 1.6589 2.3595 1.1141 1.4703 1.3521 1.5707 1.1894 2.1063 1.6487 1.4216 2.0167 1.8567 1.6982 3.6544 1.6557 1.6310 1.5011 1.2561 2.1316 1.1577 1.3459 1.7481 1.1345 1.1746 1.2306 1.2389 1.0527 1.2225 1.0514 1.1129 7.0114 5.8627 7.8723 8.4238 8.6584 1.0701 1.0689 1.0679 1.0636 1.0362 1.0348 1.0946 1.0622 1.0886 1.0888 1.0929 1.0985 1.0998 1.0990 1.1001 1.1013 1.0871 1.0966 1.0764 1.0643 1.0643 0.0009 0.0029 0.0060 0.0058 0.0070 0.0100 0.0122 0.0080 0.0158 0.0177 0.0191 0.0253 0.0181 0.0401 0.0552 0.0619 0.0820 0.0823 0.0295 0.0866 0.0952 0.0884 0.1496 0.1762 0.1277 0.3841 0.3098 0.3017 0.2776 0.2364 0.4978 0.2942 0.3315 0.4392 0.5269 0.5820 0.7987 0.7857 0.7970 0.8728 0.9708 0.5486 0.5891 0.5446 0.3631 1.4069 0.9031 0.4230 0.5530 0.4479 0.6652 1.1670 1.5326 1.6333 1.8808 2.1174 2.1447 0.7172 1.2203 1.4022 1.3101 1.3966 1.0695 1.5522 1.2438 1.6049 1.2766 1.3020 1.3424 1.7769 1.3693 1.3100 1.9246 1.4352 2.0604 0.9936 1.3550 1.2549 1.4741 1.1190 2.0065 1.6266 1.4418 2.0466 1.9349 1.8248 3.9616 1.8299 1.8301 1.7069 1.4390 2.4638 1.4114 1.6466 2.1442 1.4090 1.4865 1.5650 1.5993 1.3592 1.5918 1.3781 1.4717 10.2239 8.6270 12.3049 13.8250 14.3533 5.3330 5.4223 5.4943 5.4857 5.4191 5.4184 5.8493 5.6807 5.9289 5.9459 6.0273 6.0847 6.1191 6.1270 6.1493 6.1908 6.3648 6.5096 7.2640 7.7644 7.7817 0.0403 0.4254 0.5808 1.1598 0.9120 0.5940 0.6587 0.2943 1.6630 1.1191 0.6346 1.9286 0.8666 2.0972 8.4834 2.7905 6.1314 0.9903 0.2710 1.1030 2.9519 1.1096 1.5977 10.1600 0.1753 1.2903 6.0978 6.1603 4.3240 0.3101 20.1884 6.3241 40.3142 39.9322 22.8000 24.6402 6.9395 20.6968 9.3428 8.8892 3.5547 35.8366 21.8506 82.8332 127.6923 1.7843 1.9241 96.3116 2.8499 30.3058 36.6855 23.1898 18.1398 4.9629 22.3342 27.8743 15.7305 0.9553 10.4934 69.0955 14.6746 81.1803 8.9268 362.8075 17.0029 233.9555 8.8337 0.3419 2.4178 14.1189 11.5527 12.5133 17.6604 3.9380 8.3695 1.3418 20.2375 2.8583 17.7977 3.1186 13.7805 25.0764 5.0430 17.4287 11.3382 12.9938 3.9300 20.3925 21.3171 5.0614 12.1806 16.3717 28.9839 70.2482 106.2233 7.2023 36.3464 44.8128 147.2658 9.1437 99.1943 10.9594 22.3127 11.0286 35.8729 221.9484 186.3762 300.9889 69.3167 51.3081 51.2525 30.4829 38.6218 26.8480 4.2618 14.3002 3.0285 4.1252 4.3651 1.9769 40.9940 41.0093 37.0543 24.8000 2.8192 12.1905 173.8287 38.4428 38.9932 53 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 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