Gaussian 09 GINC-KIMIK2069 CBGUSER 000194343 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 392.2587999999998 0 1 AuxInfo=1/0/N:28,26,27,23,24,15,16,21,14,22,17,13,18,25,19,20,12,10,9,11,2,7,8,3,5,6,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,21.1,23.1,24.1,26.1,27.1,28.3/rA:50S3O1O1O1OO1OO1NNNNCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;;;s1;;s9;s1s13;;s15;s12s15;s2s9s16;s3s10s13;s5s6s17;s10;s11;s22;s22;s7s8s21;s23;s24;s26s27;s13;s14;s14;s15;s15;s16;s16;s9;s17;s10;s11;s12;s12;s21;s21;s23;s24;s5;s26;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-942.inp" -scrdir="/scratch/" chk=000194343.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 000194343 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 32 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 3 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 15 16 16 16 17 17 21 21 21 22 22 23 23 24 24 26 26 27 27 28 4 11 14 18 19 20 46 20 25 50 25 13 18 36 19 21 38 22 39 17 40 41 14 19 29 30 31 16 17 32 33 18 34 35 20 37 25 42 43 23 24 26 44 27 45 28 47 28 48 49 1.48 1.7481 1.8337 1.2223 1.2197 1.3667 0.9978 1.2138 1.3725 0.9961 1.2063 1.4813 1.4029 1.0242 1.3881 1.4675 1.0332 1.4269 1.037 1.482 1.0219 1.0158 1.5202 1.5559 1.1318 1.1114 1.1125 1.5309 1.5389 1.1091 1.1261 1.5172 1.1082 1.1141 1.5296 1.1277 1.5168 1.1188 1.1276 1.4113 1.4084 1.3938 1.0903 1.3966 1.0867 1.3996 1.0902 1.3979 1.09 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 4 4 11 20 25 13 13 18 19 19 21 1 1 22 17 17 40 9 9 9 14 14 19 1 1 1 13 13 30 16 16 16 17 17 32 15 15 15 18 18 34 12 12 12 15 15 20 2 2 9 3 3 10 5 5 6 10 10 10 25 25 42 11 11 23 22 22 26 22 22 27 7 7 8 23 23 28 24 24 28 26 26 27 1 1 1 5 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 14 14 46 50 18 36 36 21 38 38 22 39 39 40 41 41 14 19 29 19 29 29 13 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 15 20 37 20 37 37 9 16 16 10 13 13 6 17 17 25 42 43 42 43 43 23 24 24 26 44 44 27 45 45 8 21 21 28 47 47 28 48 48 27 49 49 108.4122 107.0918 96.7309 113.4661 112.7304 119.167 116.0908 120.6433 120.4479 122.3825 117.1281 116.0343 118.2468 113.3189 111.6569 111.1132 107.8296 111.3884 108.4901 109.237 109.1164 110.3265 108.2074 113.1614 107.1869 112.3119 110.1011 110.9702 102.4929 114.1404 109.5562 110.4354 108.8626 109.7471 103.5575 110.6721 112.8081 110.0918 110.8124 107.85 104.3172 114.6164 104.5088 108.7722 110.4982 109.9176 108.2437 120.1518 123.5744 116.2232 122.222 123.3158 114.4535 119.5845 109.7051 130.681 112.325 110.4564 110.2008 108.4766 108.6388 106.5505 119.4229 120.3915 120.1292 119.5761 120.3101 120.1134 119.2998 121.0052 119.6853 120.3914 111.3404 128.231 120.5071 119.5759 119.9163 120.7668 119.4293 119.8036 119.7185 120.1135 120.1678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 4 4 14 14 4 4 4 11 11 11 46 46 50 50 18 18 18 36 36 36 13 13 36 36 21 21 38 38 19 19 19 38 38 38 1 1 39 39 40 40 40 41 41 41 9 9 9 19 19 19 29 29 29 9 9 14 14 29 29 17 17 17 32 32 32 33 33 33 16 16 16 32 32 32 33 33 33 15 15 34 34 35 35 12 12 15 15 37 37 10 10 42 42 43 43 11 11 24 24 11 11 23 23 22 22 44 44 22 22 45 45 23 23 47 47 24 24 48 48 1 1 1 1 1 1 1 1 1 1 5 5 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 11 11 11 11 14 14 14 14 14 14 20 20 25 25 13 13 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 25 25 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 22 39 22 39 13 30 31 13 30 31 6 17 8 21 14 19 29 14 19 29 2 16 2 16 3 13 3 13 25 42 43 25 42 43 23 24 23 24 15 20 37 15 20 37 1 30 31 1 30 31 1 30 31 3 10 3 10 3 10 18 34 35 18 34 35 18 34 35 12 20 37 12 20 37 12 20 37 2 9 2 9 2 9 5 6 5 6 5 6 7 8 7 8 7 8 26 44 26 44 27 45 27 45 28 47 28 47 28 48 28 48 27 49 27 49 26 49 26 49 -79.0348 60.6535 170.4046 -49.9071 9.3324 130.9064 -117.2742 120.9881 -117.4379 -5.6185 4.184 -177.5815 -1.8331 -179.7936 144.5168 -95.3621 22.3897 -12.8885 107.2325 -135.0157 23.0707 -159.4252 179.4261 -3.0699 -1.6192 177.3379 -179.21 -0.2529 -117.1341 121.612 4.1468 60.5799 -60.6739 -178.1391 138.1193 -44.608 -3.5208 173.7519 -44.9939 76.1001 -168.4644 75.4353 -163.4708 -48.0352 -67.0349 173.0443 60.2792 173.2144 53.2935 -59.4715 54.4605 -65.4603 -178.2254 -111.7045 69.3512 9.8216 -169.1226 129.8896 -49.0547 -127.0557 -2.2606 113.8096 110.5887 -124.6163 -8.5461 -2.8543 121.9407 -121.989 167.8008 50.0586 -69.3441 -69.4649 172.7929 53.3902 43.2315 -74.5106 166.0866 -115.6078 66.9827 118.4715 -58.9381 4.8722 -172.5373 118.1472 -63.8775 -118.0668 59.9085 2.3427 -179.6821 -31.4222 150.8176 90.9596 -86.8006 -153.5938 28.646 176.8152 -2.9505 -0.4647 179.7695 -177.1575 1.7004 0.0958 178.9538 0.6362 -179.6858 -179.5975 0.0804 0.1058 179.8871 -178.7674 1.0139 -0.4374 179.7269 179.8857 0.0501 0.0618 179.8973 -179.7187 0.1168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 300 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 50 50 50 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= 23436 NPrTT= 118994 LenC2= 18931 LenP2D= 56779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 8.44D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00137 0.00206 0.00386 0.00479 0.00563 0.00608 0.00616 0.00765 0.01088 0.01177 0.01236 0.01319 0.01542 0.01723 0.01779 0.01935 0.01997 0.02050 0.02062 0.02091 0.02104 0.02110 0.02118 0.02131 0.02136 0.02153 0.02276 0.02982 0.03414 0.03462 0.03794 0.04086 0.04323 0.04613 0.04750 0.04780 0.04828 0.05110 0.05262 0.05335 0.05966 0.06214 0.06583 0.06915 0.07375 0.07924 0.08324 0.09011 0.09257 0.09360 0.09698 0.10249 0.10466 0.12645 0.12973 0.13567 0.13904 0.14812 0.15122 0.15855 0.15947 0.15969 0.15994 0.15999 0.16001 0.16065 0.16172 0.16273 0.16373 0.17806 0.18084 0.19940 0.20723 0.21276 0.21807 0.21936 0.21988 0.22111 0.22183 0.22688 0.23486 0.24374 0.24569 0.24839 0.25016 0.25150 0.25361 0.25928 0.26721 0.26862 0.27569 0.29063 0.29628 0.30241 0.30408 0.30579 0.30660 0.30833 0.30888 0.31252 0.31643 0.32248 0.32333 0.32455 0.32715 0.32787 0.32924 0.33563 0.34774 0.34798 0.34861 0.35118 0.35195 0.35785 0.36276 0.38391 0.40680 0.41125 0.41389 0.41625 0.42477 0.43316 0.44027 0.44339 0.44621 0.45164 0.45872 0.46915 0.47118 0.47623 0.47990 0.48283 0.48644 0.50578 0.52582 0.55941 0.62088 0.65451 0.93166 0.94875 0.97482 1.01065 1.93266 RFO step: Lambda=-7.38854388D-08. 1 2 0.00101155 0.00000065 0.00000040 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.16162 3.60612 3.69094 2.42065 2.40398 2.61961 1.88461 2.39387 2.63793 1.88208 2.36232 2.79564 2.59906 1.95244 2.59047 2.74914 1.97309 2.70669 1.96740 2.78035 1.94586 1.92349 2.88790 2.96414 2.10075 2.07903 2.08072 2.96309 2.94255 2.08640 2.08904 2.89319 2.09154 2.07985 2.90174 2.08543 2.88865 2.08749 2.09322 2.68807 2.68527 2.66827 2.07366 2.66429 2.06973 2.67328 2.07093 2.67664 2.07049 2.06997 1.93069 1.85938 1.62048 1.92350 1.90169 2.15129 2.03515 2.03259 2.11234 2.04970 2.11948 2.00791 1.84776 1.98577 2.00453 2.05719 2.04890 1.91470 1.99357 1.87671 1.88538 1.93358 1.85958 1.98108 1.82509 1.83639 1.93495 1.98304 1.89341 2.05261 1.91583 1.89617 1.87101 1.85583 1.86317 1.89085 1.94895 1.94460 1.92552 1.87739 1.87547 1.95911 1.79692 1.90976 2.00313 1.93254 1.85463 2.14260 2.13099 2.00646 2.16652 2.12752 1.98866 2.10486 1.95809 2.21688 2.01564 1.94698 1.88100 1.86379 1.87197 1.87900 2.11992 2.07394 2.08876 2.09175 2.08749 2.10358 2.09472 2.07761 2.11054 2.14171 1.97184 2.16950 2.10148 2.08738 2.09413 2.10029 2.08853 2.09420 2.08878 2.09779 2.09662 -1.50229 0.70634 2.88103 -1.19352 0.31021 2.42127 -1.86846 2.27359 -1.89854 0.09492 0.04706 -3.01255 -0.00862 3.11560 2.76224 -1.40151 0.65810 0.01184 2.13127 -2.09230 0.33851 -2.71956 3.08943 0.03136 -0.02396 3.08453 -3.10446 0.00403 -1.87403 2.27704 0.21795 1.20401 -0.92811 -2.98720 1.88190 -1.29602 -0.25418 2.85109 -0.60771 1.55583 -2.76049 1.92181 -2.19784 -0.23096 -1.36640 2.86869 0.73102 2.73358 0.68549 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0.00041 0.00020 0.00016 0.00019 -0.00006 0.00002 0.00005 0.00013 0.00014 0.00014 0.00011 -0.00014 -0.00014 -0.00017 -0.00003 -0.00026 0.00026 0.00003 0.00011 0.00006 0.00026 0.00021 0.00046 0.00051 0.00051 0.00030 0.00035 0.00035 -0.00076 -0.00075 -0.00001 0.00000 -0.00006 -0.00005 -0.00005 0.00099 0.00100 0.00101 -0.00014 -0.00013 -0.00011 -0.00018 -0.00018 -0.00016 -0.00011 -0.00010 -0.00008 -0.00044 -0.00040 -0.00051 -0.00046 -0.00049 -0.00045 -0.00017 -0.00014 -0.00019 -0.00019 -0.00016 -0.00021 -0.00013 -0.00011 -0.00016 0.00037 0.00018 0.00036 0.00040 0.00021 0.00039 0.00026 0.00008 0.00025 -0.00030 -0.00008 -0.00036 -0.00014 -0.00021 0.00002 -0.00045 -0.00036 -0.00040 -0.00032 -0.00052 -0.00043 -0.00072 -0.00064 -0.00080 -0.00072 -0.00079 -0.00071 0.00002 0.00014 0.00001 0.00014 -0.00001 0.00003 0.00000 0.00004 -0.00002 0.00007 -0.00014 -0.00006 0.00000 0.00005 -0.00005 0.00001 0.00001 0.00005 -0.00007 -0.00003 0.00000 -0.00004 -0.00006 -0.00010 -0.00007 0.00067 -0.00012 0.00003 0.00003 0.00012 0.00001 -0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00005 -0.00001 -0.00002 0.00001 0.00004 0.00010 0.00005 -0.00018 -0.00005 -0.00005 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00006 -0.00014 0.00000 0.00001 0.00001 0.00002 0.00000 0.00013 0.00000 0.00005 0.00000 -0.00003 0.00003 -0.00004 -0.00001 0.00002 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00020 0.00006 -0.00008 -0.00005 0.00000 0.00012 -0.00006 0.00001 -0.00001 -0.00002 0.00001 -0.00022 -0.00045 -0.00022 0.00024 0.00025 0.00024 -0.00006 0.00014 0.00002 0.00006 0.00000 -0.00017 0.00000 0.00004 0.00005 -0.00004 -0.00002 -0.00002 0.00005 0.00003 0.00005 -0.00003 -0.00005 -0.00006 0.00014 0.00002 0.00005 -0.00009 -0.00004 -0.00009 -0.00012 0.00027 0.00001 -0.00019 0.00012 -0.00007 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00005 0.00002 0.00000 -0.00005 0.00006 0.00001 0.00001 -0.00002 0.00005 -0.00008 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 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0.00002 -0.00003 0.00000 -0.00007 -0.00004 0.00004 0.00007 -0.00003 0.00000 -0.00002 -0.00004 -0.00005 -0.00007 3.16154 3.60680 3.69082 2.42068 2.40401 2.61973 1.88462 2.39383 2.63790 1.88206 2.36235 2.79562 2.59901 1.95243 2.59046 2.74915 1.97313 2.70680 1.96745 2.78018 1.94581 1.92344 2.88791 2.96415 2.10078 2.07903 2.08073 2.96303 2.94242 2.08640 2.08905 2.89320 2.09156 2.07985 2.90187 2.08543 2.88871 2.08750 2.09319 2.68810 2.68522 2.66826 2.07369 2.66432 2.06973 2.67331 2.07094 2.67663 2.07050 2.06997 1.93049 1.85944 1.62041 1.92346 1.90169 2.15140 2.03509 2.03261 2.11233 2.04967 2.11949 2.00768 1.84731 1.98555 2.00476 2.05744 2.04914 1.91464 1.99371 1.87673 1.88544 1.93358 1.85941 1.98108 1.82514 1.83644 1.93491 1.98302 1.89339 2.05266 1.91586 1.89623 1.87098 1.85578 1.86310 1.89100 1.94897 1.94465 1.92542 1.87735 1.87538 1.95899 1.79719 1.90977 2.00294 1.93266 1.85456 2.14261 2.13101 2.00643 2.16655 2.12750 1.98864 2.10488 1.95804 2.21690 2.01564 1.94693 1.88106 1.86379 1.87197 1.87898 2.11997 2.07386 2.08879 2.09174 2.08749 2.10360 2.09470 2.07762 2.11055 2.14172 1.97187 2.16946 2.10147 2.08740 2.09412 2.10029 2.08853 2.09421 2.08879 2.09779 2.09661 -1.50186 0.70597 2.88146 -1.19389 0.31063 2.42166 -1.86805 2.27379 -1.89837 0.09511 0.04707 -3.01258 -0.00863 3.11575 2.76228 -1.40134 0.65816 0.01167 2.13123 -2.09245 0.33847 -2.71967 3.08959 0.03145 -0.02398 3.08442 -3.10405 0.00434 -1.87352 2.27758 0.21851 1.20408 -0.92801 -2.98708 1.88040 -1.29750 -0.25469 2.85059 -0.60759 1.55582 -2.76045 1.92316 -2.19661 -0.22969 -1.36652 2.86855 0.73096 2.73329 0.68517 -1.45242 0.70277 -1.34534 2.80025 -2.19030 0.98365 -0.05471 3.11925 2.02352 -1.08571 -2.13685 -0.01287 2.08441 2.00203 -2.15717 -0.05989 -0.02934 2.09464 -2.09126 2.65258 0.60865 -1.49065 -1.46364 2.77563 0.67632 0.52415 -1.51977 2.66411 -1.81720 1.24155 2.32761 -0.89683 0.28709 -2.93735 1.71089 -1.34235 -2.43819 0.79176 -0.29624 2.93371 0.31061 -2.84851 2.48652 -0.67260 -1.78638 1.33768 3.07294 -0.09737 -0.03204 3.08084 -3.09941 0.01521 0.00653 3.12116 0.03384 -3.12882 -3.07877 0.04176 0.01742 3.13995 -3.09668 0.02585 -0.00995 3.12995 -3.13040 0.00950 -0.01581 3.12747 -3.13828 0.00500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000014 0.006709 0.001012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.154555e-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 R46 R47 R48 R49 R50 1 1 1 2 3 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 15 16 16 16 17 17 21 21 21 22 22 23 23 24 24 26 26 27 27 28 4 11 14 18 19 20 46 20 25 50 25 13 18 36 19 21 38 22 39 17 40 41 14 19 29 30 31 16 17 32 33 18 34 35 20 37 25 42 43 23 24 26 44 27 45 28 47 28 48 49 1.6731 1.9083 1.9532 1.281 1.2721 1.3862 0.9973 1.2668 1.3959 0.996 1.2501 1.4794 1.3754 1.0332 1.3708 1.4548 1.0441 1.4323 1.0411 1.4713 1.0297 1.0179 1.5282 1.5686 1.1117 1.1002 1.1011 1.568 1.5571 1.1041 1.1055 1.531 1.1068 1.1006 1.5355 1.1036 1.5286 1.1047 1.1077 1.4225 1.421 1.412 1.0973 1.4099 1.0953 1.4146 1.0959 1.4164 1.0957 1.0954 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 4 4 11 20 25 13 13 18 19 19 21 1 1 22 17 17 40 9 9 9 14 14 19 1 1 1 13 13 30 16 16 16 17 17 32 15 15 15 18 18 34 12 12 12 15 15 20 2 2 9 3 3 10 5 5 6 10 10 10 25 25 42 11 11 23 22 22 26 22 22 27 7 7 8 23 23 28 24 24 28 26 26 27 1 1 1 5 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 14 14 46 50 18 36 36 21 38 38 22 39 39 40 41 41 14 19 29 19 29 29 13 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 15 20 37 20 37 37 9 16 16 10 13 13 6 17 17 25 42 43 42 43 43 23 24 24 26 44 44 27 45 45 8 21 21 28 47 47 28 48 48 27 49 49 110.6202 106.5348 92.8468 110.2085 108.9585 123.2596 116.6054 116.459 121.0284 117.439 121.4372 115.0445 105.8688 113.776 114.8511 117.8684 117.3931 109.7044 114.2232 107.5276 108.0243 110.7859 106.5463 113.5073 104.5701 105.2174 110.8646 113.6198 108.4846 117.6061 109.7692 108.6426 107.2011 106.3315 106.7516 108.338 111.6664 111.4176 110.324 107.5664 107.4563 112.2489 102.9561 109.4212 114.7708 110.7266 106.2623 122.7617 122.0967 114.9617 124.1323 121.8977 113.9421 120.5995 112.1902 127.0179 115.4876 111.5538 107.7734 106.787 107.2559 107.6588 121.4623 118.8282 119.677 119.8487 119.6045 120.526 120.0183 119.0383 120.9249 122.7109 112.978 124.303 120.4061 119.5978 119.985 120.3379 119.6642 119.989 119.678 120.1946 120.1273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 4 4 14 14 4 4 4 11 11 11 46 46 50 50 18 18 18 36 36 36 13 13 36 36 21 21 38 38 19 19 19 38 38 38 1 1 39 39 40 40 40 41 41 41 9 9 9 19 19 19 29 29 29 9 9 14 14 29 29 17 17 17 32 32 32 33 33 33 16 16 16 32 32 32 33 33 33 15 15 34 34 35 35 12 12 15 15 37 37 10 10 42 42 43 43 11 11 24 24 11 11 23 23 22 22 44 44 22 22 45 45 23 23 47 47 24 24 48 1 1 1 1 1 1 1 1 1 1 5 5 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 11 11 11 11 14 14 14 14 14 14 20 20 25 25 13 13 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 25 25 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 22 39 22 39 13 30 31 13 30 31 6 17 8 21 14 19 29 14 19 29 2 16 2 16 3 13 3 13 25 42 43 25 42 43 23 24 23 24 15 20 37 15 20 37 1 30 31 1 30 31 1 30 31 3 10 3 10 3 10 18 34 35 18 34 35 18 34 35 12 20 37 12 20 37 12 20 37 2 9 2 9 2 9 5 6 5 6 5 6 7 8 7 8 7 8 26 44 26 44 27 45 27 45 28 47 28 47 28 48 28 48 27 49 27 49 26 49 26 -86.0748 40.4705 165.0708 -68.3839 17.7738 138.7283 -107.0548 130.2673 -108.7782 5.4388 2.6962 -172.6064 -0.4941 178.5107 158.2646 -80.3008 37.7065 0.6784 122.1131 -119.8797 19.3951 -155.8195 177.0115 1.7968 -1.373 176.7303 -177.8723 0.2309 -107.3738 130.4648 12.4877 68.9847 -53.1767 -171.1538 107.8249 -74.2564 -14.5633 163.3554 -34.8191 89.1423 -158.1643 110.1119 -125.9267 -13.2333 -78.2892 164.3641 41.8842 156.6226 39.2759 -83.204 40.2729 -77.0738 160.4463 -125.461 56.3883 -3.1039 178.7454 115.973 -62.1777 -122.4102 -0.7148 119.4544 114.7312 -123.5733 -3.4041 -1.6593 120.0362 -119.7946 151.9445 34.8437 -85.4455 -83.9001 158.9991 38.7099 29.9982 -87.1027 152.6082 -104.1053 71.1446 133.3782 -51.3719 16.455 -168.2951 98.0519 -76.8833 -139.6685 45.3964 -16.9424 168.1224 17.8732 -163.1404 142.5473 -38.4663 -102.2711 76.7153 176.0668 -5.58 -1.8345 176.5187 -177.5853 0.8673 0.3713 178.8239 1.9402 -179.2706 -176.3975 2.3917 1.0001 179.9061 -177.4228 1.4832 -0.5726 179.3288 -179.3571 0.5443 -0.9052 179.1933 -179.8076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2587999999998 AuxInfo=1/0/N:28,26,27,23,24,15,16,21,14,22,17,13,18,25,19,20,12,10,9,11,2,7,8,3,5,6,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,21.1,23.1,24.1,26.1,27.1,28.3/rA:50S3O1O1O1OO1OO1NNNNCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;;;s1;;s9;s1s13;;s15;s12s15;s2s9s16;s3s10s13;s5s6s17;s10;s11;s22;s22;s7s8s21;s23;s24;s26s27;s13;s14;s14;s15;s15;s16;s16;s9;s17;s10;s11;s12;s12;s21;s21;s23;s24;s5;s26;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.786654 0.000000 4.591880 4.547625 0.000000 1.479954 3.918769 5.162681 0.000000 5.977538 5.645833 6.962608 5.465729 0.000000 3.897699 4.996595 5.462077 3.727467 2.231372 0.000000 7.186442 4.213689 4.500884 6.978714 9.304163 8.391548 0.000000 8.319249 6.035337 4.580791 8.444018 10.419327 9.431977 2.239271 0.000000 3.266171 2.276991 3.367124 2.875036 4.357041 3.082736 5.346367 6.600720 0.000000 5.260251 2.914582 2.284747 5.204192 6.936482 5.895930 2.671996 3.597766 3.013205 0.000000 1.748079 5.781448 5.175481 2.623034 5.197836 3.004740 8.453059 9.402262 3.819586 6.193096 0.000000 4.786520 5.867072 7.855911 3.949917 3.321635 2.998329 9.883615 11.381349 4.814565 7.805803 4.213924 0.000000 2.804742 2.788432 2.448081 2.875795 5.720339 4.119628 4.683569 5.795289 1.481261 2.477000 3.797020 5.847352 0.000000 1.833724 4.208360 2.763191 2.673577 5.974161 3.975071 5.915984 6.754758 2.479456 3.759359 2.677636 5.781475 1.520234 0.000000 4.339802 3.438303 6.423025 3.120553 3.446128 3.126046 7.599879 9.266076 3.065120 5.772500 4.555251 2.542542 4.251266 4.814370 0.000000 4.882788 2.418037 5.726363 3.819216 3.511856 3.469287 6.539736 8.160990 2.480132 4.737048 5.233762 3.897132 3.825563 4.785246 1.530900 0.000000 4.857843 4.783113 7.094620 3.911077 2.370060 2.496636 8.868670 10.365369 3.891275 6.790795 4.496730 1.482013 5.154415 5.424494 1.538890 2.576594 0.000000 4.168526 1.222272 4.421684 3.304708 4.485882 3.788485 5.178565 6.777429 1.402906 3.321117 4.873469 4.812596 2.487529 3.704529 2.507078 1.517197 3.695571 0.000000 4.182532 3.345058 1.219729 4.428752 6.469992 5.075443 3.833609 4.492186 2.465080 1.388095 5.000449 7.184135 1.555860 2.506194 5.489826 4.727154 6.341389 3.329091 0.000000 4.678089 4.962964 6.299513 4.143142 1.366692 1.213760 8.715813 9.930098 3.491228 6.353182 3.971708 2.381555 4.762960 4.888781 2.521177 2.954266 1.529580 3.751342 5.749814 0.000000 6.601909 4.175948 2.792079 6.651657 7.987283 7.088102 2.387448 2.453706 4.382633 1.467524 7.460993 9.172889 3.858941 4.974213 7.134614 5.981934 8.097886 4.658989 2.478915 7.558056 0.000000 2.698442 6.872289 6.592910 3.317637 5.694445 3.713277 9.748789 10.777378 5.057148 7.564182 1.426943 4.050671 5.128371 4.033515 5.082399 6.063663 4.784514 5.941762 6.403094 4.479304 8.863157 0.000000 3.897552 7.460897 7.488023 4.193874 5.133136 3.521076 10.677356 11.740227 5.635527 8.377470 2.450819 3.454972 6.022112 5.094667 5.115389 6.205094 4.406877 6.405635 7.276110 4.081252 9.672454 1.411292 0.000000 3.110469 7.669479 7.298374 3.843621 7.061599 5.085533 10.282572 11.315851 6.033127 8.309188 2.460339 5.077919 5.849158 4.648393 6.071867 7.115321 5.936836 6.876958 7.135748 5.812053 9.605587 1.408416 2.443527 0.000000 7.373040 4.832532 3.865785 7.385740 9.318336 8.366891 1.372537 1.206319 5.473960 2.479022 8.462848 10.227550 4.757719 5.855870 8.074146 6.962324 9.192939 5.582112 3.532581 8.810591 1.516837 9.831181 10.749263 10.425470 0.000000 5.033587 8.691369 8.842269 5.274411 6.139031 4.796102 11.972974 13.077436 6.972057 9.731930 3.723467 4.106502 7.344239 6.385180 6.123915 7.350173 5.319701 7.656173 8.634049 5.188895 11.043533 2.424109 1.393819 2.806233 12.088666 0.000000 4.456846 8.867212 8.685837 4.999855 7.807255 6.027181 11.625534 12.702750 7.293224 9.674131 3.729615 5.524716 7.204312 6.039306 6.931326 8.123142 6.627263 8.048842 8.518145 6.622379 10.986557 2.420573 2.800266 1.396562 11.805221 2.419327 0.000000 5.266230 9.331679 9.380251 5.618524 7.416512 5.916266 12.411563 13.525435 7.706410 10.320768 4.227042 5.113537 7.863658 6.790599 6.960920 8.233785 6.368058 8.399052 9.190094 6.367396 11.647220 2.801043 2.425373 2.429392 12.576952 1.399649 1.397926 0.000000 2.971527 2.486251 3.202190 2.753973 6.411913 4.892219 4.277974 5.702606 2.140074 2.672603 4.343070 6.121674 1.131826 2.188044 4.336624 3.983004 5.481944 2.581220 2.191388 5.388482 4.076509 5.538612 6.511088 6.073848 4.650632 7.753883 7.393105 8.144514 0.000000 2.408789 4.881031 2.668405 3.441010 7.064691 5.045249 5.806486 6.431499 3.437292 3.943920 3.382720 6.813540 2.169739 1.111430 5.850510 5.787574 6.516958 4.586499 2.689370 5.992782 4.982298 4.634220 5.830122 4.988541 5.673823 7.047381 6.377080 7.287086 2.562108 0.000000 2.479738 4.807519 2.651496 3.411202 5.611050 3.587431 6.493451 7.081404 2.757777 4.098933 2.563811 5.852871 2.181568 1.112478 5.143366 5.065247 5.481513 4.137785 2.753803 4.652813 5.162009 3.972595 4.881190 4.769319 6.231179 6.214759 6.129912 6.751603 3.122933 1.734305 0.000000 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13.962038 8.199069 10.586789 4.267412 5.864746 8.138165 6.924691 8.014739 9.053459 7.044383 9.128234 9.423225 6.681261 11.879244 2.836288 2.452924 2.451804 12.728631 1.414640 1.416416 0.000000 2.957553 2.741454 3.138496 2.783883 6.585641 4.526565 4.033863 5.918482 2.101189 2.723901 4.454642 5.344376 1.111670 2.185640 4.140732 3.985532 5.125934 2.667288 2.165493 5.224489 4.088356 5.666483 6.483784 6.381175 4.673060 7.781249 7.685046 8.313776 0.000000 2.471103 5.071921 2.378371 3.687292 7.042372 4.745272 5.260601 6.872717 3.406629 3.919619 3.387788 6.272629 2.177944 1.100173 5.887251 5.786259 6.308902 4.636401 2.587193 5.844626 4.925026 4.610917 5.829547 4.932921 5.697238 7.043473 6.320207 7.257830 2.648808 0.000000 2.481159 4.839373 3.050238 3.477070 5.446929 3.164699 6.277080 7.646605 2.637669 4.221021 2.488166 5.285820 2.212726 1.101068 5.007794 4.839026 5.144685 4.011468 2.985304 4.370372 5.363877 3.901980 4.906960 4.627875 6.470678 6.237379 6.021946 6.714254 3.108354 1.786297 0.000000 5.430508 3.789531 7.464307 3.911858 4.403584 4.171722 7.926845 9.408612 4.004431 6.297349 6.008195 2.935750 5.065958 5.807379 1.104078 2.201978 2.158812 3.213479 6.317733 3.491096 7.627819 6.680695 6.440369 7.934513 8.340584 7.536160 8.829635 8.662540 4.834619 6.809697 6.058436 0.000000 3.685181 3.215333 6.004210 2.221840 4.318379 3.213427 6.882585 8.556960 2.711206 5.213298 4.457729 2.521610 3.529590 4.109177 1.105473 2.188355 2.148210 2.437353 4.947517 3.037558 6.641168 5.266788 5.321129 6.443715 7.388920 6.539029 7.464873 7.515545 3.303269 5.091873 4.458583 1.773309 0.000000 5.437399 3.246758 6.039573 4.611073 3.362001 2.786546 7.419503 8.388836 2.691741 5.038413 5.514500 4.080136 4.169243 4.931025 2.228246 1.106793 2.720999 2.178552 5.036848 2.579015 6.228531 6.560719 6.553844 7.882539 7.371239 7.863763 8.993357 8.991965 4.588318 5.972404 4.747960 2.973611 2.943256 0.000000 6.141622 2.562340 6.600090 4.990498 4.785718 4.308085 6.987192 7.978354 3.345030 5.047194 6.671652 4.666863 4.631044 5.734306 2.220435 1.100610 3.404148 2.138332 5.413226 3.957208 6.171214 7.689972 7.689603 8.960763 7.036659 8.959465 10.059253 10.066807 4.677541 6.701925 5.857790 2.344182 2.934488 1.779654 0.000000 3.251313 3.225092 4.120790 3.011588 3.959043 1.884862 6.305023 7.609743 1.033189 3.931271 3.452767 3.922036 2.150611 2.510772 2.896026 2.524888 3.267134 2.055574 3.315140 2.726415 5.282863 4.736919 5.186556 5.891017 6.440026 6.594479 7.156413 7.463799 2.852552 3.575820 2.339998 3.967732 2.676124 2.453405 3.573605 0.000000 5.796229 5.460627 8.287046 4.608594 2.403397 3.322702 9.643720 11.017318 4.775227 7.582208 5.592262 2.112426 6.007729 6.304776 2.204270 3.149610 1.103560 4.454962 7.329871 2.127152 8.932457 6.012563 5.384383 7.397838 9.913768 6.361898 8.123890 7.679907 6.133623 7.391201 6.170211 2.377132 3.039105 3.082642 3.605607 4.210558 0.000000 5.359204 1.770686 3.240487 5.056475 7.375783 5.582547 3.003173 4.091409 2.710189 1.044114 6.492034 6.894592 2.539604 4.023608 4.912503 3.947473 6.158325 2.489248 2.070846 6.180140 2.188843 7.835611 8.553240 8.669552 2.979316 9.927314 10.019279 10.594877 2.559964 4.397604 4.541220 5.466432 4.556997 4.455475 4.184981 3.722384 6.939632 0.000000 2.410786 5.810648 5.449891 2.968055 3.854530 2.031515 8.250831 9.794758 3.621030 6.193624 1.041102 3.525597 3.875944 2.934768 4.360882 4.815723 3.797162 4.694434 5.141720 2.951771 7.500513 2.082744 2.621752 3.341808 8.580824 4.014457 4.517082 4.788747 4.424924 3.761894 2.438185 5.368013 3.953398 4.626352 5.912937 2.778021 4.753068 6.193098 0.000000 3.345041 5.331071 7.091852 2.125316 3.889828 3.163686 8.564992 10.379738 4.162575 6.911873 3.539543 1.029704 4.734710 4.591504 2.637658 4.003931 2.120945 4.408202 6.294183 2.850514 8.366063 3.778819 3.459262 4.980152 9.160131 4.505804 5.738557 5.548571 4.623552 5.520046 4.756218 3.139920 2.194622 4.342151 4.840781 3.664336 2.986465 6.447275 3.171234 0.000000 5.050985 6.448647 8.691893 3.862227 3.632163 3.986978 10.084335 11.814234 5.509590 8.350963 4.902956 1.017865 6.320012 6.247322 3.195820 4.653907 2.144958 5.510141 7.846726 3.143170 9.793858 4.851424 4.032866 6.072132 10.625102 4.744261 6.547841 5.982857 6.240384 7.214656 6.275148 3.311733 3.292409 4.857786 5.286034 4.929316 2.329031 7.789850 4.400330 1.749510 0.000000 7.420498 4.064005 3.698647 7.435228 9.096509 7.361792 3.263832 2.643517 4.758265 2.125422 8.317293 9.201657 4.522639 5.713072 7.195299 5.956151 8.328998 4.687056 3.254605 8.078164 1.104655 9.734002 10.556925 10.475676 2.128917 11.950993 11.875611 12.559674 4.837151 5.800914 5.982797 7.772286 6.991448 6.155478 6.041493 5.609378 9.030723 2.556741 8.016798 8.824298 10.132458 0.000000 6.718433 4.769368 2.364642 7.112336 9.277763 7.272346 3.019735 2.871529 4.765575 2.080182 7.602123 9.257089 4.066189 4.897464 7.611234 6.580947 8.597531 5.165030 2.514072 8.198989 1.107686 8.999103 10.003647 9.543016 2.137328 11.353702 10.948949 11.787527 4.482066 4.686744 5.186405 8.333015 7.209016 6.744505 6.932634 5.535237 9.444534 3.037611 7.489369 8.749319 10.234471 1.785942 0.000000 3.966729 7.383509 7.829336 3.924933 3.636044 3.266972 10.286328 11.968033 5.526770 8.346101 2.727345 2.792377 5.988613 5.193335 4.875053 5.861022 3.715359 6.243781 7.408499 3.270379 9.726453 2.183983 1.097336 3.450325 10.736813 2.184455 3.926976 3.448925 6.277547 5.985794 4.862306 5.592567 4.655220 5.697501 6.845612 4.657392 4.336317 8.160229 2.438326 2.808586 3.164697 10.201302 9.824752 0.000000 3.333276 8.447279 6.613794 4.737878 7.314168 5.693684 9.398648 11.179252 6.437627 8.120852 2.659968 6.244351 5.857321 4.407246 7.489871 8.122287 7.062834 7.631944 6.820424 6.522954 9.235609 2.174776 3.445262 1.095256 9.997293 3.923832 2.185064 3.449387 6.110537 4.332833 4.333958 8.345271 6.733920 8.144836 9.191018 5.953334 8.027811 8.384406 3.663562 5.556876 6.838350 10.049650 8.972316 4.347051 0.000000 5.915957 6.769657 7.847525 5.635447 0.997293 2.381066 10.409863 11.505272 5.104775 7.895995 4.747351 3.900367 6.233144 5.995566 4.494193 4.655109 3.297866 5.502845 7.302980 1.967581 9.107694 5.182179 4.643182 6.531493 10.411025 5.645650 7.279192 6.901719 6.880125 6.992458 5.295037 5.285447 5.003686 3.847909 5.447245 4.134447 3.393333 7.647673 3.753665 4.522228 4.432174 9.185694 9.256057 3.726164 7.129815 0.000000 5.882355 9.797347 10.040109 5.964617 5.639359 5.743887 12.509685 14.301714 7.995670 10.738845 4.658623 4.724968 8.319070 7.365404 7.127821 8.266916 5.884812 8.701459 9.731303 5.619647 12.112012 3.444335 2.173295 3.924949 13.059429 1.095891 3.441871 2.179856 8.514835 7.980650 7.069195 7.659793 6.892732 8.124355 9.194131 7.153702 6.263460 10.577475 4.725349 4.778854 4.606724 12.645866 12.159147 2.510949 5.019697 5.656513 0.000000 5.445982 10.597877 9.126157 6.486098 8.507080 7.410838 11.760289 13.630907 8.641751 10.553264 4.626070 7.288755 8.210659 6.827452 9.092585 9.983885 8.393189 9.729189 9.284446 7.969771 11.713839 3.443071 3.926298 2.171927 12.439831 3.441415 1.095657 2.181304 8.362508 6.822133 6.728631 9.816914 8.403674 9.992700 11.034288 8.057173 9.198769 10.733423 5.471714 6.733373 7.580853 12.520420 11.481643 5.022528 2.515157 8.334075 4.348528 0.000000 6.446554 11.174622 10.579417 6.988991 7.842079 7.431427 13.141896 15.028966 9.276625 11.672437 5.362592 6.703940 9.220861 8.008624 8.956666 10.051046 7.933882 10.177025 10.508981 7.620417 12.965419 3.931659 3.445070 3.443421 13.795670 2.181682 2.182562 1.095380 9.367100 8.313705 7.804679 9.546258 8.480796 9.988944 11.044321 8.536449 8.492939 11.671317 5.866712 6.441817 6.698348 13.652421 12.870028 4.354177 4.355283 7.743123 2.513263 2.513864 0.000000 7.494855 5.235647 4.776357 7.477521 11.090679 9.115281 0.995952 2.397583 6.259636 3.717600 9.060677 10.017629 5.329450 6.368578 8.287639 7.649457 9.611702 6.204576 4.422075 9.797892 3.298941 10.271801 11.251248 10.682526 1.960587 12.498515 11.978952 12.836045 4.856814 6.073633 7.197506 8.637520 7.647694 8.314906 7.764862 7.248535 10.461421 3.921348 9.140506 9.322899 10.834815 4.016536 3.823781 11.124221 10.107865 11.360268 13.295765 12.422085 13.856084 0.000000 0.2623942 0.0850653 0.0701345 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= 311 311 311 311 311 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 23436 NPrTT= 118994 LenC2= 18695 LenP2D= 55860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 9.87D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 307 307 307 307 307 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1763.90246987009 -1763.42896102185 0.473508848239 -1764.20553627053 -0.776575248684 -1764.45150014339 -0.245963872863 -1764.66548765267 -0.213987509275 -1764.68384908944 -0.018361436773 -1764.69415437363 -0.010305284186 -1764.69524032146 -0.001085947834 -1764.69535349455 -0.000113173086 -1764.69537370520 -0.000020210657 -1764.69569471734 -0.000321012132 -1764.69570040581 -0.000005688474 -1764.69569821905 0.000002186761 -1764.69570126394 -0.000003044886 -1764.69570133098 -0.000000067039 -1764.69570133649 -0.000000005515 -1764.69570133711 -0.000000000623 -1764.69570133723 -0.000000000116 -1764.69570133713 0.000000000095 -1764.69570134 19 1.759150109090e+03 -1.008234977071e+04 3.589367607306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 402653184 MDV= 402427075 LenX= 402427075 LenY= 402316410 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38932628e+00 9.79738106e-01 -2.45351499e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020586872 -0.130388819 0.066246407 -0.055666894 0.004106621 -0.044850420 -0.009169952 -0.037847628 0.060078449 0.022176861 0.120570304 -0.116506455 0.007549327 0.024948298 0.011162478 -0.023187680 -0.062543843 0.019284251 0.014941766 0.006391297 -0.026500324 -0.059942677 -0.020436606 0.029747437 0.003350303 -0.002100405 -0.009919496 -0.002956263 0.003947708 0.000894579 0.026791396 0.001847401 0.029049784 -0.001705377 0.002899844 -0.001899411 -0.007257269 0.007796095 -0.010360556 -0.032460984 -0.001329537 0.036643470 0.005101814 -0.015883982 -0.014470385 -0.007742492 0.017083692 -0.005385524 0.007720394 0.001711453 -0.001340560 0.040075340 -0.005534741 0.051469751 0.001186550 0.032390023 -0.057519520 0.018119852 0.054589726 -0.021551184 0.005326049 -0.000763195 0.015683708 -0.010333188 0.001958553 0.007074934 -0.005314003 0.005250690 0.003500683 -0.001610646 -0.002668660 -0.001426592 0.037938526 0.014154472 -0.011905322 0.010228089 0.003145375 0.002582342 -0.000507767 -0.008551529 -0.006302427 0.011116234 -0.002522508 -0.001126339 0.004958842 0.006168361 0.012224610 0.003269585 0.004013280 -0.004392848 0.004508264 0.001314935 -0.006611986 0.002631754 0.002153118 0.002765430 0.002624255 0.009153046 0.005850973 0.000619983 -0.003136308 0.002108182 -0.001958675 -0.006340007 0.004504219 0.001849105 0.002738712 -0.001491518 -0.004180573 -0.014564417 0.004607141 0.006477292 -0.005575641 0.002000853 -0.004036848 -0.000770977 -0.005885200 -0.002707597 -0.008021054 0.003346654 0.009250992 0.005630705 -0.006445999 -0.001187506 -0.005287573 -0.002437122 0.003327537 0.006295597 -0.014254100 -0.001041615 0.002737060 0.001071917 -0.005149979 -0.002244664 -0.000579478 -0.000838639 -0.003211405 -0.002085590 0.002758884 0.002268185 0.001030885 0.000266671 -0.003650678 -0.001748278 0.005150906 -0.002085569 -0.000955323 0.000226921 0.000195198 0.005022823 0.130388819 0.025049656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1764.76321518321 -1764.76324249897 -0.000027315761 -1764.76322416148 0.000018337486 -1764.76324314923 -0.000018987752 -1764.76324401763 -0.000000868398 -1764.76324404731 -0.000000029679 -1764.76324405134 -0.000000004032 -1764.76324405148 -0.000000000137 -1764.76324405148 0.000000000001 -1764.76324405 9 1.757414521977e+03 -9.971940250396e+03 3.535512766991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 402653184 MDV= 402427075 LenX= 402427075 LenY= 402316410 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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295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74127 1.22699 0.98224 1.00291 1.15253 0.78991 1.79327 1.80147 1.79255 0.21130 0.20919 0.21124 0.63366 0.74834 0.62746 0.44258 0.51949 0.38720 1.13247 0.85926 0.96414 0.87468 1.06381 1.25520 1.07179 0.26137 0.45233 0.37763 1.13252 0.85921 0.97141 0.86052 1.26477 1.07482 1.03901 0.43204 0.31670 0.33433 1.13280 0.85908 0.96741 1.02647 1.17504 1.02963 1.06471 0.52175 0.40779 0.45100 1.13237 0.85935 0.95729 0.88587 1.18163 1.21837 1.04547 0.40429 0.45210 0.25044 1.13244 0.85928 0.95952 0.87959 1.10531 1.05299 1.24483 0.35884 0.31404 0.42961 1.13239 0.85936 0.95766 0.88239 1.18699 1.21042 1.04357 0.40678 0.45457 0.26508 1.13255 0.85915 0.97826 0.85149 1.05799 1.07184 1.24288 0.22044 0.38322 0.44006 1.15918 0.83107 0.82579 0.72923 1.05055 0.95382 1.10431 0.27860 0.08930 0.34119 1.15915 0.83111 0.82454 0.72352 0.95775 1.05371 1.10634 0.11875 0.23310 0.35228 1.15966 0.83050 0.84736 0.91678 0.96683 1.03281 0.95087 0.26483 0.31249 0.37579 1.15916 0.83135 0.81685 0.75666 1.01574 0.98840 1.10571 0.26551 0.24117 0.45726 1.17431 0.81408 0.72737 0.61583 0.85594 0.79282 0.96025 0.05069 -0.03408 0.18460 1.17435 0.81403 0.71902 0.82261 0.83976 0.92487 0.87250 0.16569 0.24387 0.17892 1.17429 0.81416 0.72260 0.66333 0.82877 0.95250 0.87983 0.04000 0.23136 0.16785 1.17424 0.81414 0.72183 0.68886 0.86585 0.90404 0.91258 0.08684 0.18186 0.18839 1.17437 0.81412 0.73459 0.58896 0.90220 0.87750 0.81135 0.11899 0.10949 0.05647 1.17458 0.81403 0.79368 0.25871 0.85887 0.85955 0.74794 0.04703 0.08866 0.11546 1.17456 0.81409 0.79146 0.22781 0.87680 0.81593 0.78124 0.08015 0.07381 0.11088 1.17479 0.81379 0.82113 0.24977 0.73175 0.75836 0.89389 0.08628 0.11892 0.09091 1.17423 0.81427 0.73294 0.65441 0.78136 0.98259 0.91264 0.03293 0.21200 0.14691 1.17441 0.81410 0.76474 0.33638 0.84235 0.91537 0.80571 -0.09182 -0.13102 0.18976 1.17439 0.81404 0.75436 0.54776 0.90454 0.94443 0.76273 0.03916 0.18524 0.24549 1.17440 0.81409 0.75558 0.53289 0.93406 0.90682 0.76856 0.15860 0.06783 0.23618 1.17472 0.81400 0.81632 0.22564 0.88137 0.72289 0.80942 0.08239 0.16271 0.10280 1.17442 0.81415 0.75730 0.51647 0.92753 0.91928 0.75534 0.10718 -0.00900 0.24457 1.17443 0.81418 0.75744 0.51722 0.90620 0.94150 0.75385 -0.04329 0.14182 0.23832 1.17442 0.81419 0.75591 0.52954 0.92773 0.91443 0.75939 0.10832 0.01651 0.24293 0.50363 0.19527 0.50136 0.17402 0.50359 0.19443 0.51405 0.24549 0.50457 0.19851 0.51100 0.26547 0.51043 0.23889 0.47547 0.15133 0.51499 0.22059 0.45966 0.16771 0.48089 0.16498 0.47656 0.17066 0.49774 0.20620 0.50654 0.23106 0.49689 0.21907 0.51039 0.23000 0.51311 0.23894 0.47038 0.14698 0.51572 0.25651 0.51554 0.25466 0.51550 0.25331 0.47249 0.14480 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.726400 -0.312682 -0.285321 -0.635682 -0.387180 -0.336447 -0.399209 -0.237882 -0.363051 -0.360261 -0.657911 -0.637821 -0.141802 -0.755624 -0.474702 -0.538642 -0.188029 0.241483 0.253263 0.260398 -0.444269 0.380018 -0.372146 -0.349008 0.207748 -0.207239 -0.201666 -0.243365 0.301101 0.324616 0.301984 0.240458 0.296920 0.223532 0.250688 0.373206 0.264419 0.372625 0.354129 0.352781 0.296067 0.262393 0.284039 0.259610 0.247944 0.382634 0.227774 0.229798 0.231193 0.382718 0.00000 2.81754140e+00 5.12026041e-01 1.33531003e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1615 1.3014 0.0339 7.2788 -184.4564 -159.2123 -171.9060 9.0397 7.8183 7.9649 -12.5982 12.6459 -0.0477 9.0397 7.8183 7.9649 366.3925 -37.1384 10.9747 66.3109 -61.0961 -71.7721 -4.3416 35.5252 -1.8243 -27.8578 -14975.9489 -4588.0819 -923.5060 1666.9087 159.0739 1187.3650 180.4375 -52.6333 254.2745 -2941.4497 -2119.6034 -1024.8611 216.9648 -129.7055 596.5161 0 -1764.7632441 8.863E-9 1.921E-5 -9.3664418,9.4019325,-0.0354907,6.7207686,5.8127207,5.9217101 C01 [X(C16H22N4O7S1)] 2.8175414 0.512026 0.0133531 @ -0.000038312 -0.000009031 0.000006546 -0.000038930 0.000012500 -0.000021851 -0.000004468 -0.000034196 0.000015815 0.000012968 -0.000001505 0.000005627 0.000041181 0.000036508 0.000017214 -0.000000737 0.000016590 0.000001957 0.000002435 -0.000003329 -0.000010187 -0.000025418 0.000005104 0.000011435 -0.000001358 0.000010426 -0.000034880 0.000015020 -0.000013624 0.000013055 -0.000021455 0.000014363 0.000004666 -0.000007584 0.000065993 -0.000009240 0.000004206 0.000016415 0.000025355 0.000037965 -0.000009476 -0.000016088 -0.000010261 0.000016532 0.000051779 0.000016654 -0.000025645 -0.000032279 0.000033375 -0.000051306 -0.000081213 0.000033737 -0.000031054 0.000038446 -0.000018948 0.000026119 -0.000026073 -0.000055812 -0.000033383 0.000013479 -0.000007223 -0.000012194 0.000025256 0.000040833 -0.000038096 -0.000011697 0.000006404 0.000011698 -0.000003294 -0.000026836 0.000032401 0.000011072 0.000009753 -0.000028639 -0.000008693 -0.000000027 0.000012385 -0.000004266 0.000024374 -0.000000814 -0.000004131 -0.000001835 -0.000008891 -0.000005309 -0.000013031 -0.000002384 0.000000369 -0.000001694 0.000003148 0.000003996 -0.000001677 0.000003120 0.000006194 -0.000001063 0.000000192 -0.000003190 0.000012646 0.000004999 -0.000003670 -0.000007198 0.000010654 0.000006825 -0.000011936 0.000002463 0.000010088 -0.000001933 -0.000001457 0.000000062 -0.000004412 -0.000006336 0.000010362 0.000007689 0.000001007 -0.000005329 0.000002847 0.000004164 -0.000007865 -0.000014747 -0.000016015 0.000006508 -0.000001062 0.000006817 0.000011392 0.000004582 -0.000001908 0.000001020 0.000001244 0.000010461 -0.000004213 -0.000006334 0.000005850 -0.000006637 0.000004891 -0.000004904 -0.000003308 -0.000002514 -0.000001858 0.000003352 0.000004130 0.000003940 -0.000001960 0.000001180 -0.000000693 -0.000003939 0.000005191 0.000002712 -0.000001074 0.000003500 0.000000178 0.000008516 392.2587999999998 AuxInfo=1/0/N:28,26,27,23,24,15,16,21,14,22,17,13,18,25,19,20,12,10,9,11,2,7,8,3,5,6,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,21.1,23.1,24.1,26.1,27.1,28.3/rA:50S3O1O1O1OO1OO1NNNNCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;;;s1;;s9;s1s13;;s15;s12s15;s2s9s16;s3s10s13;s5s6s17;s10;s11;s22;s22;s7s8s21;s23;s24;s26s27;s13;s14;s14;s15;s15;s16;s16;s9;s17;s10;s11;s12;s12;s21;s21;s23;s24;s5;s26;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000194343 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H22N4O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.2587999999998 0 1 AuxInfo=1/0/N:28,26,27,23,24,15,16,21,14,22,17,13,18,25,19,20,12,10,9,11,2,7,8,3,5,6,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,21.1,23.1,24.1,26.1,27.1,28.3/rA:50S3O1O1O1OO1OO1NNNNCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;;;s1;;s9;s1s13;;s15;s12s15;s2s9s16;s3s10s13;s5s6s17;s10;s11;s22;s22;s7s8s21;s23;s24;s26s27;s13;s14;s14;s15;s15;s16;s16;s9;s17;s10;s11;s12;s12;s21;s21;s23;s24;s5;s26;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3041.inp" -scrdir="/scratch/" chk=000194343-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 000194343 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 32 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000063 0.070311 0.017975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.906779e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2914.2497671911 332 772 332 109 109 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2587999999998 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1.908277 6.270383 5.403688 2.947772 4.849207 3.047162 8.217861 9.879245 4.125020 6.406335 0.000000 4.220167 5.642046 7.696955 3.070403 3.150584 3.054106 9.231842 10.925222 4.529196 7.408292 4.096127 0.000000 2.920853 2.910427 2.487459 3.080622 6.071602 3.897878 4.408048 5.988830 1.479391 2.466712 4.013900 5.348312 0.000000 1.953160 4.372416 2.739996 2.911002 5.989521 3.695163 5.492535 7.097403 2.459387 3.751016 2.797602 5.277741 1.528213 0.000000 4.592445 3.390714 6.584163 3.233216 3.710219 3.117682 7.498833 8.969725 3.058628 5.631286 5.050795 2.514812 4.198474 4.845196 0.000000 5.143636 2.463525 5.913846 4.090829 4.047697 3.257122 6.807737 7.955982 2.452116 4.684167 5.581297 3.898060 3.822886 4.771180 1.568000 0.000000 4.703483 4.794270 7.307179 3.548964 2.426398 2.510944 8.781818 10.249116 3.853858 6.739263 4.599840 1.471300 4.996167 5.229636 1.557132 2.673218 0.000000 4.494314 1.280955 4.523446 3.701427 5.068385 3.590611 5.330761 6.565722 1.375364 3.199849 5.272322 4.636673 2.512372 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4.023608 4.912502 3.947473 6.158325 2.489248 2.070845 6.180140 2.188843 7.835611 8.553240 8.669552 2.979317 9.927313 10.019278 10.594876 2.559964 4.397603 4.541219 5.466432 4.556996 4.455475 4.184982 3.722384 6.939632 0.000000 2.410786 5.810648 5.449891 2.968054 3.854530 2.031516 8.250831 9.794759 3.621030 6.193624 1.041102 3.525596 3.875944 2.934768 4.360882 4.815723 3.797162 4.694435 5.141720 2.951771 7.500513 2.082743 2.621752 3.341808 8.580824 4.014456 4.517082 4.788747 4.424923 3.761893 2.438185 5.368013 3.953398 4.626352 5.912938 2.778022 4.753068 6.193097 0.000000 3.345040 5.331071 7.091852 2.125315 3.889829 3.163686 8.564992 10.379739 4.162575 6.911873 3.539543 1.029704 4.734710 4.591504 2.637658 4.003931 2.120945 4.408202 6.294183 2.850514 8.366063 3.778818 3.459262 4.980152 9.160131 4.505804 5.738556 5.548571 4.623551 5.520045 4.756218 3.139920 2.194622 4.342151 4.840781 3.664337 2.986465 6.447274 3.171234 0.000000 5.050985 6.448647 8.691893 3.862227 3.632163 3.986978 10.084335 11.814235 5.509590 8.350963 4.902957 1.017866 6.320012 6.247322 3.195820 4.653907 2.144959 5.510141 7.846726 3.143169 9.793858 4.851424 4.032866 6.072132 10.625103 4.744260 6.547840 5.982857 6.240384 7.214656 6.275148 3.311734 3.292409 4.857786 5.286035 4.929316 2.329031 7.789850 4.400330 1.749511 0.000000 7.420498 4.064005 3.698647 7.435228 9.096508 7.361792 3.263832 2.643518 4.758265 2.125421 8.317293 9.201657 4.522639 5.713072 7.195298 5.956150 8.328997 4.687056 3.254605 8.078164 1.104655 9.734003 10.556926 10.475677 2.128917 11.950993 11.875611 12.559674 4.837151 5.800914 5.982797 7.772286 6.991448 6.155477 6.041493 5.609378 9.030723 2.556741 8.016799 8.824297 10.132458 0.000000 6.718433 4.769368 2.364642 7.112336 9.277763 7.272345 3.019734 2.871530 4.765575 2.080181 7.602123 9.257089 4.066189 4.897464 7.611233 6.580947 8.597530 5.165030 2.514072 8.198989 1.107686 8.999103 10.003647 9.543016 2.137327 11.353702 10.948949 11.787527 4.482066 4.686743 5.186404 8.333014 7.209015 6.744505 6.932634 5.535236 9.444533 3.037610 7.489369 8.749319 10.234471 1.785942 0.000000 3.966729 7.383509 7.829336 3.924933 3.636044 3.266972 10.286328 11.968033 5.526770 8.346101 2.727346 2.792377 5.988613 5.193335 4.875053 5.861022 3.715359 6.243782 7.408499 3.270379 9.726454 2.183983 1.097336 3.450325 10.736813 2.184454 3.926975 3.448925 6.277548 5.985794 4.862306 5.592567 4.655220 5.697502 6.845612 4.657393 4.336318 8.160229 2.438326 2.808587 3.164697 10.201302 9.824752 0.000000 3.333276 8.447279 6.613794 4.737878 7.314168 5.693685 9.398648 11.179253 6.437627 8.120852 2.659967 6.244351 5.857321 4.407245 7.489871 8.122287 7.062833 7.631945 6.820424 6.522954 9.235609 2.174777 3.445262 1.095256 9.997293 3.923832 2.185064 3.449388 6.110537 4.332833 4.333959 8.345271 6.733920 8.144836 9.191018 5.953335 8.027811 8.384405 3.663562 5.556875 6.838350 10.049650 8.972315 4.347052 0.000000 5.915958 6.769657 7.847525 5.635447 0.997293 2.381066 10.409863 11.505272 5.104775 7.895995 4.747352 3.900367 6.233144 5.995567 4.494194 4.655109 3.297866 5.502845 7.302980 1.967582 9.107694 5.182179 4.643183 6.531494 10.411025 5.645651 7.279192 6.901720 6.880125 6.992458 5.295037 5.285447 5.003687 3.847909 5.447245 4.134447 3.393333 7.647673 3.753666 4.522229 4.432174 9.185694 9.256057 3.726165 7.129816 0.000000 5.882355 9.797347 10.040110 5.964617 5.639359 5.743888 12.509685 14.301715 7.995670 10.738846 4.658624 4.724969 8.319070 7.365404 7.127822 8.266916 5.884813 8.701460 9.731303 5.619647 12.112013 3.444335 2.173295 3.924949 13.059429 1.095891 3.441871 2.179856 8.514835 7.980651 7.069195 7.659793 6.892733 8.124356 9.194132 7.153703 6.263461 10.577475 4.725350 4.778855 4.606724 12.645866 12.159147 2.510949 5.019697 5.656514 0.000000 5.445982 10.597876 9.126156 6.486097 8.507079 7.410837 11.760289 13.630907 8.641750 10.553263 4.626069 7.288754 8.210659 6.827451 9.092584 9.983884 8.393188 9.729188 9.284446 7.969770 11.713839 3.443070 3.926297 2.171926 12.439831 3.441415 1.095656 2.181304 8.362507 6.822133 6.728631 9.816913 8.403673 9.992700 11.034287 8.057173 9.198769 10.733422 5.471713 6.733372 7.580852 12.520420 11.481643 5.022527 2.515156 8.334075 4.348528 0.000000 6.446554 11.174622 10.579418 6.988991 7.842079 7.431427 13.141896 15.028967 9.276625 11.672437 5.362592 6.703940 9.220861 8.008624 8.956666 10.051045 7.933882 10.177025 10.508982 7.620416 12.965419 3.931659 3.445070 3.443421 13.795670 2.181683 2.182562 1.095380 9.367100 8.313705 7.804679 9.546258 8.480796 9.988945 11.044321 8.536449 8.492939 11.671317 5.866711 6.441817 6.698348 13.652421 12.870028 4.354177 4.355283 7.743124 2.513262 2.513864 0.000000 7.494855 5.235647 4.776356 7.477521 11.090679 9.115281 0.995952 2.397582 6.259636 3.717599 9.060676 10.017628 5.329450 6.368578 8.287638 7.649456 9.611701 6.204576 4.422075 9.797892 3.298941 10.271800 11.251248 10.682526 1.960587 12.498515 11.978951 12.836045 4.856814 6.073632 7.197506 8.637520 7.647694 8.314906 7.764862 7.248535 10.461420 3.921347 9.140506 9.322898 10.834815 4.016535 3.823780 11.124221 10.107865 11.360267 13.295765 12.422084 13.856084 0.000000 C16H22N4O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2587999999998 AuxInfo=1/0/N:28,26,27,23,24,15,16,21,14,22,17,13,18,25,19,20,12,10,9,11,2,7,8,3,5,6,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,21.1,23.1,24.1,26.1,27.1,28.3/rA:50S3O1O1O1OO1OO1NNNNCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;;;s1;;s9;s1s13;;s15;s12s15;s2s9s16;s3s10s13;s5s6s17;s10;s11;s22;s22;s7s8s21;s23;s24;s26s27;s13;s14;s14;s15;s15;s16;s16;s9;s17;s10;s11;s12;s12;s21;s21;s23;s24;s5;s26;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2623943 0.0850653 0.0701345 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= 23436 NPrTT= 118994 LenC2= 18695 LenP2D= 55860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 9.87D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 307 307 307 307 307 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1763.92762288448 -1762.40907509195 1.518547792526 -1763.40120682897 -0.992131737019 -1759.93522403529 3.465982793675 -1764.57038607622 -4.635162040925 -1764.67888298856 -0.108496912339 -1764.75040845915 -0.071525470590 -1764.75689840476 -0.006489945608 -1764.76170597383 -0.004807569075 -1764.76230563189 -0.000599658058 -1764.76268284532 -0.000377213427 -1764.76276357316 -0.000080727846 -1764.76277344382 -0.000009870662 -1764.76315170711 -0.000378263282 -1764.76315324849 -0.000001541380 -1764.76314793056 0.000005317929 -1764.76315680468 -0.000008874121 -1764.76315700328 -0.000000198607 -1764.76315702781 -0.000000024528 -1764.76315702919 -0.000000001379 -1764.76315702952 -0.000000000334 -1764.76315702953 -0.000000000007 -1764.76315702954 -0.000000000005 -1764.76315703 23 1.757415022934e+03 -9.971941039884e+03 3.535513092729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353854 IEndB= 353854 NGot= 402653184 MDV= 402426527 LenX= 402426527 LenY= 402315862 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652348 using IRadAn= 2. 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= 680000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 6.69D+02 1.02D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 2.25D+02 4.15D+00. 150 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 7.83D-01 9.07D-02. 150 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 4.95D-04 1.69D-03. 123 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 7.46D-08 2.73D-05. 14 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 8.43D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 1.90D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 740 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.225 -14.086 246.106 -1.052 -9.592 171.958 598.742 -25.072 476.120 13.473 -62.103 370.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11157.900S 2017-10-21T08:24:43.000+02:00 -88.21281 -18.84346 -18.81388 -18.80104 -18.76816 -18.75352 -18.74850 -18.73766 -14.03150 -14.03120 -14.01918 -13.99610 -10.06905 -10.04045 -10.01125 -10.00328 -9.97185 -9.97069 -9.95368 -9.95114 -9.94542 -9.91993 -9.91663 -9.91640 -9.91462 -9.91453 -9.91444 -9.91194 -7.80766 -5.82897 -5.82650 -5.82012 -1.05099 -1.02018 -0.96688 -0.95972 -0.94804 -0.93924 -0.90662 -0.85763 -0.84493 -0.84205 -0.83083 -0.77199 -0.74360 -0.71815 -0.69406 -0.68503 -0.67564 -0.66768 -0.64313 -0.61096 -0.58467 -0.56495 -0.56009 -0.55169 -0.54531 -0.54105 -0.52577 -0.49913 -0.49419 -0.48446 -0.47632 -0.46206 -0.45961 -0.45110 -0.44180 -0.43982 -0.43145 -0.42567 -0.41948 -0.41417 -0.40839 -0.40446 -0.40359 -0.39713 -0.39327 -0.38624 -0.38350 -0.38237 -0.37795 -0.36849 -0.36722 -0.35765 -0.34757 -0.34268 -0.33680 -0.33501 -0.33202 -0.32856 -0.32626 -0.32595 -0.31964 -0.31458 -0.31146 -0.30865 -0.27677 -0.27469 -0.26199 -0.24933 -0.24506 -0.24285 -0.23615 -0.22006 -0.21357 -0.21132 -0.20545 -0.20333 -0.19860 -0.09033 -0.08633 -0.05210 -0.05100 -0.04330 -0.03484 -0.03020 -0.02843 -0.01364 0.01073 0.03641 0.05468 0.06969 0.07969 0.08318 0.08839 0.09024 0.09894 0.10530 0.10610 0.11247 0.11503 0.12050 0.12527 0.12997 0.13341 0.13488 0.13527 0.14602 0.14821 0.15246 0.16128 0.16353 0.16809 0.17105 0.17919 0.18016 0.18522 0.19123 0.19762 0.20824 0.21060 0.21446 0.21791 0.23100 0.23182 0.23980 0.24903 0.25435 0.25696 0.25991 0.26542 0.26958 0.27351 0.27943 0.28366 0.29016 0.29265 0.30396 0.30593 0.31968 0.32266 0.32466 0.32616 0.33231 0.33581 0.34075 0.34551 0.35235 0.35281 0.36030 0.36315 0.36649 0.37170 0.37989 0.38398 0.38463 0.39036 0.39468 0.39833 0.40388 0.40459 0.41014 0.41262 0.42360 0.42959 0.44170 0.44419 0.44581 0.45230 0.45325 0.45955 0.46488 0.47271 0.47457 0.48740 0.49170 0.49533 0.51192 0.51680 0.52502 0.53100 0.53700 0.55568 0.58035 0.58938 0.59505 0.59897 0.60542 0.60709 0.60995 0.61566 0.62103 0.62765 0.64485 0.65333 0.65645 0.66888 0.67305 0.68200 0.68913 0.70911 0.71698 0.73179 0.73522 0.74299 0.74952 0.76813 0.77555 0.78128 0.79417 0.80954 0.81614 0.82815 0.83191 0.84565 0.86135 0.87109 0.88165 0.88760 0.89029 0.90118 0.90664 0.91478 0.92807 0.93573 0.94175 0.94765 0.95984 0.97176 0.97668 0.98691 0.99728 1.00171 1.01625 1.02315 1.03211 1.04829 1.05704 1.07780 1.09107 1.09979 1.10873 1.11529 1.12911 1.15371 1.16019 1.17111 1.20178 1.21556 1.22529 1.26829 1.27955 1.30385 1.31544 1.33983 1.35122 1.37665 1.40162 1.40673 1.43661 1.45323 1.47419 1.49358 1.54794 1.57027 1.65406 1.66129 1.69343 1.71520 1.73332 5.06883 5.10396 5.16536 7.36486 22.27559 22.35480 22.36532 22.42022 22.45773 22.52836 22.54785 22.55002 22.55712 22.58026 22.62284 22.62461 22.63343 22.66247 22.66419 22.76596 31.46613 31.49580 31.52406 31.52726 41.42703 41.42834 41.43952 41.51990 41.52855 41.54862 41.55789 191.59955 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.726622 -0.312735 -0.285318 -0.635736 -0.387184 -0.336451 -0.399253 -0.237907 -0.363274 -0.360315 -0.658034 -0.637859 -0.141824 -0.755571 -0.474744 -0.538628 -0.187921 0.241759 0.253285 0.260373 -0.444238 0.380175 -0.372168 -0.349044 0.207828 -0.207245 -0.201678 -0.243348 0.301124 0.324577 0.301941 0.240498 0.296899 0.223510 0.250684 0.373222 0.264402 0.372620 0.354115 0.352783 0.296066 0.262378 0.284031 0.259566 0.247928 0.382627 0.227763 0.229802 0.231178 0.382721 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 25 26 27 28 S O O O O O O O N N N N C C C C C C C C C C C C C C C C 0.726622 -0.312735 -0.285318 -0.635736 -0.004558 -0.336451 -0.016532 -0.237907 0.009948 0.012305 -0.303919 0.010990 0.159299 -0.129053 0.062653 -0.064434 0.076481 0.241759 0.253285 0.260373 0.102171 0.380175 -0.112602 -0.101116 0.207828 0.020519 0.028124 -0.012170 0.00000 2.58014033e+00 1.24255677e+00 -7.54612074e-03 3.66224515e+02 -1.40864136e+01 2.46105579e+02 -1.05176327e+00 -9.59189496e+00 1.71957990e+02 -13.4507 -4.7583 -0.0006 0.0005 0.0010 3.4482 19.8011 20.0372 28.6707 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3425 19.9464 28.6218 30.7334 31.8926 36.3971 55.0092 58.0982 61.2843 65.4642 75.5311 85.5807 98.2722 104.3778 115.5358 130.5434 158.4823 163.3177 168.3650 189.5049 204.9401 212.2478 252.3348 261.3174 273.9182 276.4331 280.8914 290.5271 299.8889 331.9974 343.7442 357.8804 406.5324 408.1829 425.0196 441.3052 449.8492 480.6011 484.4125 509.1286 519.5590 560.2518 570.8742 579.9504 602.7737 612.1812 613.5451 633.0798 659.6258 666.0889 673.2324 695.1056 709.5696 713.4785 738.6027 748.1490 762.1394 768.1968 789.3559 812.1416 813.4579 832.4408 838.9223 873.4283 879.9091 884.6508 909.6755 917.0571 933.8886 969.0838 972.1972 986.8050 989.0597 991.8006 1015.7366 1022.6217 1027.3704 1043.9112 1073.2055 1076.9792 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