Gaussian 09 GINC-KIMIK2034 CBGUSER 000258625 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 335.18866099999974 0 1 AuxInfo=1/0/N:20,21,23,25,22,16,18,17,19,11,13,12,14,24,9,10,7,8,15,6,5,4,2,3,1/E:(1,2)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,25.4/rA:44P4OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;;;s7;s8;s7;s8;s5s6;s9s11;s10s12;s9s13;s10s14;s9;s10;s15;s22;s6;s23s24;s5;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1321.inp" -scrdir="/scratch/" chk=000258625.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258625 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 31 16 16 16 14 14 12 12 12 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 30.9737634 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 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 0 0 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 20 20 20 21 21 21 22 22 23 23 24 24 25 2 3 4 5 7 8 15 26 15 24 11 13 12 14 16 18 20 17 19 21 16 27 17 28 18 29 19 30 22 31 32 33 34 35 36 37 38 39 40 23 41 25 42 25 43 44 1.6557 1.6558 1.4685 1.7389 1.4047 1.4046 1.4079 1.0441 1.379 1.355 1.3994 1.4002 1.3994 1.4002 1.4056 1.406 1.4937 1.4056 1.4061 1.4937 1.3958 1.0909 1.3958 1.0909 1.3948 1.0895 1.3948 1.0895 1.4165 1.0897 1.0897 1.0893 1.0893 1.0983 1.0985 1.1008 1.0984 1.0985 1.1006 1.3926 1.0922 1.3996 1.0914 1.403 1.0973 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 15 15 2 2 11 3 3 12 16 16 18 17 17 19 7 7 16 8 8 17 7 7 18 8 8 19 5 5 6 9 9 11 10 10 12 9 9 13 10 10 14 9 9 9 35 35 36 10 10 10 38 38 39 15 15 23 22 22 25 6 6 25 23 23 24 1 1 1 1 1 1 2 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 4 5 4 5 5 7 8 15 26 26 24 11 13 13 12 14 14 18 20 20 19 21 21 16 27 27 17 28 28 18 29 29 19 30 30 6 22 22 11 31 31 12 32 32 13 33 33 14 34 34 35 36 37 36 37 37 38 39 40 39 40 40 23 41 41 25 42 42 25 43 43 24 44 44 92.831 118.9573 106.2251 118.9527 106.2253 111.4861 114.2461 114.2599 125.2213 119.8363 114.9424 118.0258 120.469 116.6186 122.6751 120.4934 116.596 122.6744 119.7415 120.1309 120.123 119.7411 120.1345 120.1203 118.0505 121.0516 120.8975 118.0495 121.0577 120.8924 118.2549 120.2056 121.5376 118.2558 120.1995 121.5429 114.1339 123.7091 122.157 120.7319 119.9497 119.3183 120.7332 119.951 119.3158 120.5452 119.9637 119.491 120.5446 119.9619 119.4935 112.3948 112.3724 110.6751 106.8371 107.1456 107.1046 112.3775 112.3585 110.7044 106.8029 107.1603 107.1272 118.1421 121.8241 120.0339 120.2857 119.6741 120.0402 122.978 115.5532 121.4688 118.4114 120.9467 120.642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 26 26 24 24 15 15 2 2 13 13 2 2 11 11 3 3 14 14 3 3 12 12 18 18 20 20 16 16 20 20 16 16 16 18 18 18 19 19 21 21 17 17 21 21 17 17 17 19 19 19 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 5 5 6 6 15 15 41 41 22 22 42 42 6 6 43 43 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 3 3 3 5 5 5 5 5 5 7 7 8 8 15 15 15 15 15 15 24 24 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 7 7 7 8 8 8 15 26 15 26 15 26 11 13 12 14 6 22 6 22 5 22 25 43 16 27 16 27 18 29 18 29 17 28 17 28 19 30 19 30 11 31 11 31 13 33 13 33 35 36 37 35 36 37 12 32 12 32 14 34 14 34 38 39 40 38 39 40 9 31 9 31 10 32 10 32 9 33 9 33 10 34 10 34 23 41 23 41 25 42 25 42 24 44 24 44 23 44 23 44 -179.6893 54.7691 -71.8859 179.5952 -54.8597 71.792 -48.9461 131.0876 49.0008 -130.9655 -179.9756 0.0582 -77.0753 108.3735 76.8753 -108.5603 -179.9985 0.0078 -0.0308 179.9755 -179.998 -0.0042 0.0019 -179.9979 -174.5285 5.6844 -0.3168 179.8961 174.5475 -4.9651 0.1273 -179.3853 174.5953 -5.6305 0.3706 -179.8551 -174.6106 4.9165 -0.1753 179.3517 -0.0861 179.8989 -179.3081 0.6769 -0.1105 179.9977 179.1115 -0.7803 -150.6147 -30.0582 89.63 30.1663 150.7228 -89.589 -0.1223 179.8212 -179.3838 0.5597 0.3246 -179.7168 179.5862 -0.4552 -150.4977 -30.0082 89.7196 30.2436 150.7331 -89.5391 0.2913 -179.6938 -179.9212 0.0936 -0.2154 179.8407 -179.9901 0.066 0.0906 179.9829 179.5963 -0.5113 -0.1779 179.8632 -179.6983 0.3429 179.9965 0.0004 0.0033 -179.9928 0.0 -179.9993 179.9962 -0.0031 -0.0022 179.9988 179.9972 -0.0019 0.0012 -179.9997 -179.999 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94109 LenC2= 15432 LenP2D= 47045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.52D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00277 0.00493 0.00564 0.01335 0.01446 0.01503 0.01542 0.01562 0.01698 0.01806 0.01918 0.01924 0.01973 0.02012 0.02034 0.02066 0.02071 0.02073 0.02076 0.02089 0.02095 0.02100 0.02105 0.02117 0.02122 0.02135 0.02143 0.02150 0.02156 0.02190 0.02205 0.02376 0.02558 0.03258 0.07079 0.07128 0.07188 0.07259 0.09050 0.10074 0.12513 0.12892 0.14622 0.15252 0.15592 0.15749 0.15802 0.15948 0.15973 0.15981 0.15992 0.16000 0.16003 0.16005 0.16008 0.16012 0.16026 0.16038 0.16058 0.16103 0.17416 0.18960 0.19468 0.21649 0.21917 0.21989 0.22256 0.22463 0.22677 0.22774 0.22997 0.23609 0.23933 0.24317 0.24828 0.24889 0.25409 0.25900 0.28504 0.31559 0.32880 0.33053 0.33204 0.33622 0.33763 0.33833 0.33874 0.33891 0.33984 0.34076 0.34627 0.34656 0.34714 0.34791 0.34820 0.34861 0.34876 0.34899 0.34909 0.34930 0.35442 0.39927 0.40672 0.40948 0.41087 0.41482 0.41800 0.42825 0.43388 0.43623 0.44095 0.44300 0.44760 0.45108 0.45234 0.45558 0.45679 0.45925 0.46173 0.46450 0.47363 0.49039 0.51463 0.53505 0.56241 RFO step: Lambda=-5.41983968D-09. 1 2 0.00103893 0.00000061 0.00000051 0.00000000 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 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 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 3.27651 3.27831 3.00119 3.27571 2.70838 2.70943 2.67134 1.93910 2.57934 2.57592 2.66679 2.66351 2.66647 2.66327 2.67932 2.68334 2.87070 2.68030 2.68309 2.87057 2.67033 2.06909 2.66970 2.06839 2.66556 2.06750 2.66639 2.06772 2.68679 2.07190 2.07188 2.07224 2.07224 2.08769 2.08581 2.09263 2.08749 2.08579 2.09273 2.66198 2.06571 2.67677 2.06976 2.66780 2.07051 2.06654 1.60575 2.07577 1.86899 2.07419 1.87084 1.93445 2.11293 2.10410 2.26044 2.03220 1.99054 2.05686 2.14229 2.02111 2.11811 2.13027 2.03223 2.11923 2.05976 2.11484 2.10850 2.06102 2.11348 2.10851 2.06871 2.10366 2.11079 2.06895 2.10129 2.11293 2.07744 2.08346 2.12226 2.07662 2.08469 2.12188 1.97670 2.15436 2.15212 2.12459 2.08465 2.07390 2.12335 2.08452 2.07530 2.11763 2.08611 2.07943 2.11711 2.08598 2.08007 1.94612 1.94651 1.93943 1.88415 1.87052 1.87355 1.94659 1.94685 1.93879 1.88384 1.87072 1.87346 2.05312 2.11158 2.11849 2.09329 2.08747 2.10242 2.15137 2.01684 2.11498 2.05962 2.12123 2.10234 3.10208 0.92373 -1.28443 -3.07733 -0.89772 1.31087 -0.85308 2.29349 0.85148 -2.28514 3.14048 0.00386 -0.71707 2.48610 0.88707 -2.31173 -3.13945 0.00238 -0.00274 3.13909 -3.14127 0.00009 0.00017 3.14145 -3.08758 0.04623 -0.01092 3.12289 3.08049 -0.05269 -0.00045 -3.13363 3.08460 -0.06382 0.00303 3.13781 -3.07733 0.06429 0.00745 -3.13412 0.00179 -3.13012 -3.12582 0.02547 -0.01360 3.13339 3.11406 -0.02214 -2.48495 -0.37714 1.71260 0.67102 2.77884 -1.41462 0.00966 -3.13782 -3.11260 0.02311 0.00123 3.13573 3.12355 -0.02515 -2.51623 -0.40825 1.68117 0.64522 2.75320 -1.44056 0.01021 -3.14101 -3.12356 0.00840 -0.01178 3.13567 3.13668 0.00095 0.01302 -3.13395 -3.13718 -0.00096 -0.00961 3.13906 3.13196 -0.00256 3.14093 0.00081 -0.00040 -3.14052 0.00047 -3.14065 3.14058 -0.00054 -0.00024 -3.14129 3.14087 -0.00018 -0.00009 3.14096 -3.14135 -0.00030 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 0.00001 0.00003 0.00004 0.00129 0.00129 0.00131 0.00126 0.00125 0.00128 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00004 0.00003 0.00196 0.00195 0.00202 0.00193 0.00192 0.00198 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00005 0.00007 -0.00003 -0.00003 -0.00005 -0.00005 -0.00004 -0.00002 -0.00004 -0.00002 0.00011 0.00009 -0.00003 -0.00005 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00002 -0.00007 0.00010 0.00000 0.00010 -0.00007 0.00002 0.00000 -0.00002 0.00000 0.00006 -0.00006 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00006 -0.00005 0.00001 0.00006 -0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00035 -0.00026 -0.00027 -0.00075 -0.00076 -0.00072 -0.00016 0.00034 -0.00018 0.00032 -0.00019 0.00031 0.00082 0.00079 0.00034 0.00033 0.00045 0.00048 -0.00004 -0.00001 0.00004 0.00001 -0.00007 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00005 0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 -0.00002 0.00001 0.00000 0.00003 0.00129 0.00128 0.00131 0.00126 0.00126 0.00129 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00004 0.00001 0.00187 0.00187 0.00193 0.00186 0.00186 0.00191 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00005 0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00004 0.00006 -0.00003 -0.00002 -0.00005 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00007 0.00006 -0.00001 -0.00002 3.27649 3.27834 3.00121 3.27570 2.70839 2.70947 2.67136 1.93910 2.57933 2.57593 2.66680 2.66351 2.66647 2.66326 2.67932 2.68333 2.87069 2.68030 2.68310 2.87058 2.67035 2.06909 2.66972 2.06839 2.66554 2.06750 2.66637 2.06772 2.68679 2.07190 2.07188 2.07225 2.07224 2.08771 2.08580 2.09263 2.08751 2.08578 2.09272 2.66199 2.06571 2.67677 2.06976 2.66779 2.07051 2.06654 1.60571 2.07581 1.86897 2.07412 1.87093 1.93445 2.11303 2.10403 2.26046 2.03220 1.99052 2.05686 2.14236 2.02105 2.11810 2.13025 2.03223 2.11925 2.05975 2.11490 2.10845 2.06103 2.11355 2.10844 2.06871 2.10366 2.11079 2.06894 2.10128 2.11294 2.07744 2.08349 2.12223 2.07660 2.08469 2.12189 1.97669 2.15437 2.15213 2.12460 2.08467 2.07388 2.12335 2.08452 2.07530 2.11765 2.08611 2.07942 2.11712 2.08597 2.08007 1.94611 1.94649 1.93943 1.88417 1.87050 1.87357 1.94654 1.94687 1.93877 1.88386 1.87071 1.87351 2.05311 2.11157 2.11850 2.09329 2.08747 2.10243 2.15136 2.01685 2.11497 2.05962 2.12124 2.10233 3.10173 0.92348 -1.28469 -3.07808 -0.89849 1.31015 -0.85324 2.29383 0.85130 -2.28482 3.14028 0.00417 -0.71625 2.48689 0.88741 -2.31141 -3.13900 0.00286 -0.00278 3.13908 -3.14123 0.00010 0.00010 3.14146 -3.08760 0.04624 -0.01091 3.12293 3.08048 -0.05266 -0.00049 -3.13363 3.08457 -0.06381 0.00302 3.13783 -3.07728 0.06431 0.00748 -3.13412 0.00177 -3.13013 -3.12586 0.02543 -0.01362 3.13340 3.11407 -0.02211 -2.48366 -0.37585 1.71391 0.67228 2.78009 -1.41333 0.00966 -3.13782 -3.11261 0.02310 0.00126 3.13572 3.12359 -0.02514 -2.51436 -0.40638 1.68310 0.64708 2.75506 -1.43864 0.01024 -3.14099 -3.12358 0.00838 -0.01178 3.13567 3.13664 0.00091 0.01306 -3.13393 -3.13718 -0.00098 -0.00965 3.13905 3.13195 -0.00254 3.14093 0.00083 -0.00037 -3.14046 0.00044 -3.14067 3.14053 -0.00058 -0.00027 -3.14130 3.14084 -0.00019 -0.00001 3.14103 -3.14136 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.005345 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.467992e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 20 20 20 21 21 21 22 22 23 23 24 24 25 2 3 4 5 7 8 15 26 15 24 11 13 12 14 16 18 20 17 19 21 16 27 17 28 18 29 19 30 22 31 32 33 34 35 36 37 38 39 40 23 41 25 42 25 43 44 1.7339 1.7348 1.5882 1.7334 1.4332 1.4338 1.4136 1.0261 1.3649 1.3631 1.4112 1.4095 1.411 1.4093 1.4178 1.42 1.5191 1.4184 1.4198 1.519 1.4131 1.0949 1.4127 1.0945 1.4106 1.0941 1.411 1.0942 1.4218 1.0964 1.0964 1.0966 1.0966 1.1048 1.1038 1.1074 1.1047 1.1038 1.1074 1.4087 1.0931 1.4165 1.0953 1.4117 1.0957 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 15 15 2 2 11 3 3 12 16 16 18 17 17 19 7 7 16 8 8 17 7 7 18 8 8 19 5 5 6 9 9 11 10 10 12 9 9 13 10 10 14 9 9 9 35 35 36 10 10 10 38 38 39 15 15 23 22 22 25 6 6 25 23 23 24 1 1 1 1 1 1 2 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 4 5 4 5 5 7 8 15 26 26 24 11 13 13 12 14 14 18 20 20 19 21 21 16 27 27 17 28 28 18 29 29 19 30 30 6 22 22 11 31 31 12 32 32 13 33 33 14 34 34 35 36 37 36 37 37 38 39 40 39 40 40 23 41 41 25 42 42 25 43 43 24 44 44 92.0028 118.9329 107.0853 118.8421 107.191 110.8356 121.0619 120.5558 129.5136 116.4365 114.0494 117.8495 122.7443 115.8008 121.3585 122.0555 116.4385 121.4227 118.0157 121.1714 120.808 118.088 121.0937 120.8088 118.5286 120.5308 120.9391 118.5422 120.3949 121.0617 119.0284 119.3735 121.5963 118.9814 119.4437 121.5749 113.2567 123.4358 123.3075 121.7301 119.4419 118.8258 121.6592 119.434 118.906 121.3315 119.5255 119.1423 121.3017 119.518 119.1791 111.5047 111.5266 111.1211 107.9541 107.1727 107.3464 111.5312 111.5466 111.0845 107.9363 107.1846 107.3413 117.635 120.9845 121.3804 119.9365 119.6034 120.46 123.2642 115.5566 121.1792 118.0073 121.5373 120.4554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 26 26 24 24 15 15 2 2 13 13 2 2 11 11 3 3 14 14 3 3 12 12 18 18 20 20 16 16 20 20 16 16 16 18 18 18 19 19 21 21 17 17 21 21 17 17 17 19 19 19 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 5 5 6 6 15 15 41 41 22 22 42 42 6 6 43 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 24 24 24 2 2 2 3 3 3 5 5 5 5 5 5 7 7 8 8 15 15 15 15 15 15 24 24 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 7 7 7 8 8 8 15 26 15 26 15 26 11 13 12 14 6 22 6 22 5 22 25 43 16 27 16 27 18 29 18 29 17 28 17 28 19 30 19 30 11 31 11 31 13 33 13 33 35 36 37 35 36 37 12 32 12 32 14 34 14 34 38 39 40 38 39 40 9 31 9 31 10 32 10 32 9 33 9 33 10 34 10 34 23 41 23 41 25 42 25 42 24 44 24 44 23 44 23 177.7363 52.926 -73.5923 -176.318 -51.4357 75.1073 -48.8779 131.4074 48.786 -130.9286 179.936 0.2213 -41.085 142.4432 50.8252 -132.4525 -179.8772 0.1362 -0.157 179.8564 -179.9816 0.005 0.0095 179.9916 -176.9053 2.6486 -0.6255 178.9285 176.4991 -3.0189 -0.0258 -179.5438 176.7343 -3.6563 0.1739 179.7832 -176.3179 3.6835 0.4267 -179.5719 0.1024 -179.3424 -179.0962 1.4591 -0.779 179.5299 178.4225 -1.2686 -142.3772 -21.6083 98.1245 38.4467 159.2155 -81.0517 0.5535 -179.7839 -178.3386 1.324 0.0708 179.6638 178.9661 -1.4408 -144.1695 -23.3911 96.324 36.9686 157.7469 -82.5379 0.5851 -179.9668 -178.9669 0.4811 -0.6748 179.6609 179.7186 0.0542 0.7458 -179.562 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 335.18866099999974 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0.43071 1.13228 0.85939 0.93200 0.95637 0.99980 1.32876 1.13687 0.23006 0.50759 0.43052 1.13251 0.85913 0.95630 0.99761 1.17417 1.12260 1.11057 0.43390 0.39251 0.38042 1.15915 0.83108 0.79900 0.86866 1.19376 0.94215 0.97718 0.52039 0.20488 0.25510 1.15972 0.83037 0.88410 0.73828 0.86208 0.91937 1.15313 0.29539 -0.09752 0.31922 1.17439 0.81393 0.76874 0.32785 0.75048 0.95865 0.84780 -0.01984 -0.08503 0.14523 1.17439 0.81393 0.76872 0.32783 0.75090 0.95834 0.84768 -0.01938 -0.08462 0.14452 1.17439 0.81405 0.76034 0.36175 0.89986 0.90691 0.78564 -0.11140 -0.21005 0.14298 1.17439 0.81405 0.76036 0.36211 0.89924 0.90650 0.78668 -0.09629 -0.20930 0.12809 1.17435 0.81405 0.75457 0.52079 0.92190 0.91681 0.79742 0.06369 0.15087 0.20368 1.17435 0.81405 0.75449 0.52145 0.92221 0.91637 0.79770 0.06429 0.14969 0.20422 1.17435 0.81400 0.75457 0.53153 0.91828 0.91527 0.80215 0.04426 0.14562 0.23261 1.17435 0.81400 0.75452 0.53220 0.91836 0.91476 0.80260 0.04438 0.14757 0.23096 1.17441 0.81414 0.77459 0.25702 0.79307 0.83589 0.91407 0.19890 -0.10557 0.14767 1.17437 0.81405 0.75286 0.53719 0.90962 0.92110 0.79670 0.08871 0.13846 0.23805 1.17437 0.81405 0.75290 0.53641 0.90906 0.91926 0.79912 0.08201 0.13832 0.24461 1.17436 0.81403 0.75242 0.53687 0.91414 0.91978 0.79462 0.12843 0.14706 0.20526 1.17436 0.81403 0.75243 0.53654 0.91348 0.92074 0.79434 0.12161 0.14751 0.21029 1.17416 0.81431 0.72469 0.72227 0.88540 0.93806 0.92728 0.14939 0.25369 0.22849 1.17416 0.81431 0.72468 0.72216 0.88784 0.93806 0.92487 0.15031 0.25445 0.22714 1.17429 0.81412 0.75279 0.48475 0.79143 0.96074 0.90103 0.25311 0.08536 0.05331 1.17441 0.81409 0.75909 0.51815 0.73201 0.92587 0.95362 0.23307 -0.04534 0.15267 1.17443 0.81418 0.76892 0.50002 0.74886 0.90202 0.93396 0.22102 0.13140 0.15666 1.17434 0.81419 0.75324 0.50331 0.78131 0.94045 0.91709 0.25436 0.09694 -0.04654 0.46623 0.16964 0.51107 0.22425 0.51105 0.22413 0.51385 0.22678 0.51385 0.22669 0.51834 0.24118 0.51836 0.24110 0.51883 0.24033 0.51884 0.24024 0.51261 0.26045 0.51244 0.26011 0.50933 0.25141 0.51247 0.25982 0.51235 0.25932 0.50948 0.25286 0.50966 0.16919 0.51666 0.23930 0.51578 0.24293 0.51747 0.24564 0.0389 -2.1897 0.7038 2.3003 -122.8660 -141.7966 -157.1724 0.2387 0.6205 -8.5289 17.7457 -1.1849 -16.5607 0.2387 0.6205 -8.5289 3.4325 -31.1015 15.8241 0.3013 32.3434 -42.7085 0.0327 -21.1055 21.5402 0.5769 -9042.2990 -3080.2945 -741.2112 9.3127 22.1740 -8.8177 202.3671 10.2223 252.6634 -2179.6560 -1906.8275 -710.6338 -12.0355 -3.2335 6.8133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.18866099999974 AuxInfo=1/0/N:20,21,23,25,22,16,18,17,19,11,13,12,14,24,9,10,7,8,15,6,5,4,2,3,1/E:(1,2)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,25.4/rA:44P4OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;;;s7;s8;s7;s8;s5s6;s9s11;s10s12;s9s13;s10s14;s9;s10;s15;s22;s6;s23s24;s5;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.733852 0.000000 1.734809 2.495206 0.000000 1.588162 2.862313 2.861815 0.000000 1.733432 2.788734 2.791404 2.735954 0.000000 4.006347 4.640762 4.642210 5.013099 2.320567 0.000000 2.761278 1.433211 3.897162 3.448210 3.464020 5.075932 0.000000 2.755768 3.894753 1.433770 3.427833 3.474555 5.096058 5.259626 0.000000 5.428395 4.263154 6.723812 5.693577 5.775592 6.872270 2.832963 8.060635 0.000000 5.414052 6.717856 4.262810 5.650465 5.782202 6.902753 8.055177 2.831611 10.819838 0.000000 3.242267 2.496707 4.667799 3.256674 3.992889 5.734585 1.411202 5.889208 2.472738 8.557176 0.000000 3.285821 4.657357 2.488816 3.276799 4.134000 5.918381 5.895816 1.411037 8.582520 2.472043 6.227055 0.000000 3.931352 2.408142 4.825963 4.820408 4.308769 5.407746 1.409470 6.237043 2.467578 9.058357 2.459322 7.054274 0.000000 3.877064 4.828294 2.416876 4.758109 4.185306 5.246851 6.226070 1.409340 9.040013 2.467487 7.029772 2.459838 7.009489 0.000000 2.849784 3.381195 3.383646 4.105549 1.413610 1.364928 4.027945 4.048970 6.198444 6.227408 4.850728 5.001448 4.456040 4.329307 0.000000 4.618333 3.764345 6.055480 4.563010 5.146003 6.588529 2.427567 7.294733 1.417837 9.959863 1.413080 7.625440 2.819848 8.410054 5.868160 0.000000 4.641695 6.045305 3.759466 4.556996 5.254888 6.755255 7.297101 2.427306 9.979146 1.418355 7.613183 1.412743 8.436734 2.821074 6.000094 9.002932 0.000000 5.123214 3.707983 6.177158 5.774065 5.399197 6.319589 2.430167 7.575687 1.419961 10.389363 2.828450 8.307531 1.410551 8.394000 5.558207 2.432668 9.701995 0.000000 5.076489 6.177392 3.714131 5.708093 5.302041 6.191392 7.564756 2.429849 10.372370 1.419829 8.277359 2.828819 8.400481 1.410993 5.466187 9.671147 2.433921 9.776229 0.000000 6.910223 5.781955 8.240710 7.072101 7.161496 8.068398 4.351908 9.569113 1.519107 12.313241 3.865802 10.055995 3.858803 10.550643 7.533851 2.558830 11.446515 2.556075 11.880200 0.000000 6.901601 8.235406 5.780866 7.031147 7.186939 8.131962 9.565583 4.350457 12.316836 1.519038 10.028681 3.864498 10.575629 3.858925 7.586995 11.426387 2.558238 11.904483 2.555912 13.803699 0.000000 3.303380 3.290681 3.294095 4.817759 2.496926 2.452722 4.083356 4.111201 6.350550 6.395155 5.218150 5.329667 4.214958 4.143153 1.421788 6.231551 6.338457 5.435161 5.395616 7.712510 7.776970 0.000000 4.710516 4.578747 4.581768 6.209640 3.746883 2.826739 5.223399 5.255099 7.186567 7.246240 6.403476 6.525778 5.057204 4.985650 2.421523 7.273959 7.399608 6.143069 6.105855 8.433985 8.520202 1.408662 0.000000 5.174725 5.576388 5.577882 6.311545 3.580909 1.363119 5.983550 6.008698 7.614320 7.659926 6.784265 6.967338 6.045215 5.892660 2.336545 7.540307 7.716698 6.901169 6.782473 8.728472 8.812110 2.782511 2.424353 0.000000 5.513569 5.602929 5.605073 6.870083 4.185054 2.441746 6.094322 6.124508 7.795010 7.854178 7.122300 7.279428 5.935082 5.821071 2.775209 7.889568 8.048223 6.858607 6.780544 8.931573 9.026226 2.445869 1.416485 1.411737 0.000000 2.375188 3.590762 3.590589 2.812595 1.026127 2.391822 4.046153 4.048132 6.058785 6.050613 4.269359 4.431335 4.952896 4.799485 2.057546 5.317284 5.440638 5.882598 5.749783 7.352527 7.366695 3.368774 4.478661 3.753733 4.647127 0.000000 2.952815 2.755590 4.439681 2.471365 3.896907 5.879964 2.181788 5.491305 3.465305 8.003156 1.094914 5.597528 3.450036 6.748003 5.004756 2.187818 6.944214 3.923251 7.893223 4.745674 9.429236 5.537861 6.827958 7.059860 7.520462 4.033946 0.000000 3.041597 4.420735 2.740086 2.559265 4.131418 6.162597 5.502628 2.179884 8.044477 3.465458 5.611393 1.094544 6.775044 3.449105 5.230875 6.975644 2.188501 7.931736 3.923341 9.476543 4.745518 5.687665 6.988797 7.331060 7.740072 4.323628 4.856352 0.000000 4.157477 2.592559 4.707754 5.315355 4.429917 5.283541 2.167109 6.111343 3.465555 8.903813 3.441513 7.103956 1.094073 6.688673 4.284469 3.913741 8.440493 2.191748 8.098199 4.746241 10.411070 3.709908 4.378066 5.732179 5.380656 5.215521 4.340865 6.985784 0.000000 4.074413 4.716319 2.607641 5.237739 4.205976 4.960257 6.094356 2.167852 8.868751 3.465479 7.074792 3.442401 6.675198 1.094192 4.019668 8.402765 3.915069 8.073896 2.192023 10.366354 4.746468 3.518273 4.173069 5.404465 5.103525 4.955641 6.961142 4.339982 6.202580 0.000000 5.276795 4.655585 6.788239 4.909377 5.814806 7.293707 3.418132 7.935059 2.177289 10.488436 2.166308 8.097928 3.916218 9.127388 6.661171 1.096404 9.436041 3.429399 10.325707 2.764807 11.914614 7.161710 8.235364 8.309653 8.777739 5.829559 2.504739 7.341969 5.010050 9.215868 0.000000 5.320119 6.775408 4.649014 4.924966 5.979860 7.542416 7.941597 3.418377 10.519924 2.177658 8.090500 2.166872 9.161425 3.917439 6.850880 9.445442 1.096392 10.367684 3.430297 11.949859 2.763492 7.304596 8.403345 8.568432 9.000750 6.030268 7.310776 2.507550 9.259657 5.011371 9.767491 0.000000 6.050889 4.574039 6.980791 6.814258 6.209539 6.853722 3.421382 8.391210 2.180253 11.206680 3.924992 9.217466 2.167640 9.100368 6.166832 3.429794 10.600076 1.096585 10.500142 2.760857 12.721868 5.890124 6.381567 7.248850 7.063058 6.727526 5.019747 8.906891 2.517918 8.674767 4.340845 11.313701 0.000000 5.985972 6.984149 4.583252 6.732208 6.052436 6.621603 8.375747 3.421442 11.177010 2.180052 9.179788 3.925380 9.101129 2.168435 5.999905 10.557347 3.430796 10.490584 1.096583 12.681582 2.760601 5.797496 6.279790 7.016699 6.889391 6.520513 8.862929 5.019887 8.696709 2.518682 11.258149 4.341294 11.145496 0.000000 7.564668 6.259471 8.753072 7.849804 7.875853 8.732012 4.872208 10.130367 2.181421 12.922579 4.599535 10.698327 4.138860 11.054902 8.141910 3.401202 12.103814 2.758610 12.417300 1.104760 14.429033 8.147202 8.778463 9.292599 9.346079 8.167983 5.540519 10.160231 4.870372 10.796758 3.708622 12.651450 2.588127 13.181454 0.000000 7.295789 6.287055 8.686486 7.224301 7.667569 8.743593 4.871572 9.967323 2.180934 12.654679 4.099250 10.314871 4.632633 11.043440 8.200998 2.697164 11.692081 3.451504 12.334076 1.103763 14.123228 8.479999 9.300200 9.507317 9.801274 7.775978 4.797265 9.637083 5.599764 10.954338 2.468531 12.105543 3.791565 13.192266 1.786212 0.000000 7.268717 6.263195 8.672832 7.466240 7.261558 7.884261 4.851008 9.969333 2.178600 12.676388 4.406331 10.482662 4.309395 10.899492 7.530626 3.150571 11.848573 3.026649 12.217402 1.107371 14.154579 7.797598 8.408863 8.462427 8.737680 7.362880 5.267415 9.940298 5.133039 10.686118 3.304860 12.364750 3.090855 12.988217 1.780218 1.781404 0.000000 7.394752 8.724989 6.275884 7.660904 7.450664 8.084824 10.058328 4.871806 12.810941 2.181610 10.595786 4.605936 10.992818 4.132945 7.675433 11.983294 3.407959 12.333121 2.751714 14.296195 1.104653 7.844408 8.427798 8.624119 8.813924 7.616046 10.056610 5.552227 10.761913 4.860820 12.512809 3.719264 13.104496 2.574170 14.919599 14.674848 14.583706 0.000000 7.212715 8.662559 6.292793 7.110128 7.498465 8.512971 9.926662 4.870764 12.603083 2.181118 10.246448 4.103135 11.024808 4.629465 8.037034 11.621455 2.701734 12.306479 3.448103 14.061305 1.103755 8.391228 9.207410 9.285202 9.642905 7.543225 9.554136 4.805997 10.958467 5.594759 12.017566 2.477499 13.177739 3.785417 14.745816 14.310006 14.400467 1.785917 0.000000 7.504372 8.710435 6.237077 7.652910 7.956681 8.994251 10.074953 4.848041 12.856220 2.178122 10.572833 4.391818 11.062225 4.319304 8.349891 11.981717 3.137106 12.410216 3.036701 14.355629 1.107427 8.404138 9.138637 9.649558 9.751506 8.220764 9.983099 5.246149 10.859784 5.148882 12.486024 3.281261 13.211369 3.109814 14.929909 14.668070 14.770843 1.780314 1.781384 0.000000 2.948710 2.636037 2.641693 4.536094 2.774060 3.434037 3.635209 3.663690 6.116609 6.160038 4.878497 4.945742 3.811265 3.796597 2.194681 5.973968 6.042938 5.152967 5.158172 7.544317 7.599327 1.093126 2.186985 3.875172 3.446253 3.776574 5.198870 5.277157 3.236722 3.160286 6.940583 7.025048 5.644492 5.627239 7.910713 8.280713 7.781911 7.781526 8.254695 8.113580 0.000000 5.369496 5.000412 5.004089 6.929618 4.655071 3.922003 5.668444 5.702644 7.590369 7.659046 6.957269 7.055134 5.330707 5.300462 3.420578 7.800221 7.908894 6.414462 6.414782 8.816045 8.909015 2.169855 1.095269 3.426323 2.186093 5.467424 7.452460 7.570205 4.477116 4.348208 8.816697 8.955077 6.524284 6.481394 9.034801 9.727869 8.847651 8.803541 9.685756 9.423165 2.519000 0.000000 6.079882 6.565558 6.566677 7.082485 4.405556 2.084994 6.879973 6.903783 8.299498 8.343889 7.569214 7.767670 6.931774 6.763289 3.307139 8.233963 8.427023 7.670386 7.532028 9.310994 9.398672 3.877343 3.432028 1.095668 2.189770 4.368856 7.821180 8.120900 6.677522 6.327904 8.932229 9.222434 7.984329 7.716815 9.910647 10.074376 8.933885 9.133295 9.810773 10.291163 4.969508 4.355494 0.000000 6.595094 6.608515 6.610732 7.963273 5.276512 3.420642 7.054583 7.086555 8.597004 8.664043 8.109668 8.267972 6.760737 6.653216 3.868164 8.803728 8.968727 7.603212 7.530836 9.651950 9.758452 3.446497 2.196079 2.180350 1.093567 5.706633 8.559517 8.778401 6.131950 5.864241 9.704586 9.936510 7.681006 7.509695 10.002018 10.569548 9.398329 9.454352 10.413571 10.464407 4.367402 2.543741 2.533282 0.000000 0.3163933 0.1154480 0.0928614 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= 278 279 279 280 280 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94109 LenC2= 15114 LenP2D= 45684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.44D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 273 274 274 274 275 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1409.71812414310 -1409.57896196846 0.139162174642 -1410.03233880575 -0.453376837295 -1410.18813336049 -0.155794554740 -1410.32959728686 -0.141463926372 -1410.34250026252 -0.012902975659 -1410.34469963303 -0.002199370510 -1410.34504911279 -0.000349479752 -1410.34507897813 -0.000029865340 -1410.34511439828 -0.000035420157 -1410.34512313298 -0.000008734695 -1410.34512034565 0.000002787329 -1410.34512385446 -0.000003508816 -1410.34512395053 -0.000000096065 -1410.34512395550 -0.000000004966 -1410.34512395574 -0.000000000246 -1410.34512395583 -0.000000000083 -1410.34512395581 0.000000000015 -1410.34512396 18 1.405447264629e+03 -7.918199581506e+03 2.794668543268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. 1.52951391e-02 -8.61474815e-01 2.76905551e-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 15 8 8 8 7 7 6 6 6 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 0.000085783 -0.086250342 0.044984611 -0.010689343 0.003097976 0.021644404 0.010689205 0.003076618 0.021396398 -0.000224491 0.091202726 -0.094709693 0.000004219 -0.006017024 -0.009675939 -0.000010769 0.013497315 -0.001902671 -0.013720996 -0.001698182 0.008952954 0.013837393 -0.001679897 0.009019184 -0.006079210 0.000520568 -0.000235880 0.004943464 -0.000556460 -0.003499426 0.005542786 0.004492077 -0.000842821 -0.005284746 0.004797589 0.000059736 0.002306232 -0.001985420 0.001107991 -0.002003281 -0.001653568 0.002044929 -0.000007587 -0.010821253 -0.011255605 -0.002358583 0.003005243 -0.002602523 0.002283289 0.002932065 -0.002778680 -0.003129543 -0.004163859 -0.000182794 0.003077024 -0.004198802 -0.000349304 -0.012035555 -0.000139756 -0.003582525 0.012148767 -0.000106950 -0.003703324 -0.000000820 0.012747774 0.001821336 0.000014580 -0.002855243 0.010233618 -0.000003058 -0.003400866 -0.005137650 0.000007103 -0.009840445 -0.000082097 0.000015824 0.003301930 0.015783215 0.002394509 0.000841735 0.000964280 -0.002446666 0.000769780 0.000798242 0.001915353 -0.001577535 0.001691174 -0.001974829 -0.001638160 0.001525438 -0.002603709 0.003037630 -0.001423756 0.002414744 0.002835140 -0.002018289 -0.003256423 -0.003245377 0.000392065 0.003093232 -0.003456103 -0.000184394 -0.001273131 -0.003558434 0.001963403 -0.000725677 0.004085094 -0.000433627 -0.001486165 -0.001264164 -0.004358360 0.000582539 -0.004110860 0.000025051 0.000042086 0.003339374 -0.002255546 0.003916269 0.001134195 0.002857141 -0.000006210 0.000485944 -0.001354196 0.000001078 0.000524034 0.002622783 0.000000331 0.000480417 0.000761851 0.000004981 -0.005986528 0.001919294 0.094709693 0.015224698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1410.37735618995 -1410.37737370076 -0.000017510812 -1410.37737313921 0.000000561549 -1410.37737379421 -0.000000655003 -1410.37737380694 -0.000000012727 -1410.37737381546 -0.000000008524 -1410.37737381568 -0.000000000221 -1410.37737381569 -0.000000000002 -1410.37737382 8 1.403964810457e+03 -7.768619242719e+03 2.720848875809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.532036 -18.812323 -18.811573 -18.760524 -14.044058 -14.006960 -9.994809 -9.973104 -9.972591 -9.945873 -9.932208 -9.922017 -9.919574 -9.918716 -9.918545 -9.912655 -9.911903 -9.910472 -9.910047 -9.909991 -9.909502 -9.909349 -9.909026 -9.894958 -9.894466 -6.500489 -4.717508 -4.716563 -4.715836 -0.996352 -0.959760 -0.907950 -0.894185 -0.834469 -0.784102 -0.781099 -0.739634 -0.709841 -0.698977 -0.694042 -0.682716 -0.682299 -0.643291 -0.617963 -0.601639 -0.585355 -0.573434 -0.562006 -0.557496 -0.531450 -0.524417 -0.504866 -0.491501 -0.483543 -0.453858 -0.439956 -0.437168 -0.429357 -0.424605 -0.422032 -0.408631 -0.400699 -0.398051 -0.386861 -0.382893 -0.381612 -0.380497 -0.377596 -0.376002 -0.366237 -0.365124 -0.362346 -0.349581 -0.349270 -0.341877 -0.327332 -0.323701 -0.314446 -0.312861 -0.310980 -0.303380 -0.298267 -0.290372 -0.286239 -0.264626 -0.256944 -0.253725 -0.231655 -0.230966 -0.221075 -0.215524 -0.211831 -0.204852 -0.066545 -0.065451 -0.054323 -0.043670 -0.042935 -0.032653 -0.031639 0.009779 0.025566 0.052866 0.080750 0.083750 0.086913 0.088249 0.092803 0.094188 0.098867 0.102731 0.109389 0.119507 0.129828 0.132841 0.134055 0.139992 0.146508 0.148114 0.149803 0.152019 0.154116 0.157123 0.165973 0.168097 0.173158 0.174420 0.184493 0.185807 0.187647 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 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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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74224 1.22732 0.95427 1.02614 1.03338 0.25061 1.82874 1.83098 1.82864 0.16576 0.16500 0.16541 0.54325 0.57757 0.54892 0.38409 0.22907 0.18640 1.13238 0.85934 0.93739 0.96119 0.97846 1.30749 1.13052 0.26070 0.51276 0.43948 1.13239 0.85934 0.93808 0.95910 0.97723 1.31398 1.12422 0.25896 0.51435 0.44293 1.13272 0.85902 0.96529 1.01719 1.17760 1.08028 1.05653 0.47698 0.41646 0.41285 1.15916 0.83108 0.80410 0.85781 1.19292 0.93505 0.98627 0.52621 0.20336 0.26301 1.15971 0.83038 0.88434 0.73820 0.86335 0.92857 1.14545 0.29824 -0.08067 0.30540 1.17447 0.81404 0.77259 0.32728 0.72639 0.88707 0.91032 -0.05630 0.06540 0.02943 1.17447 0.81403 0.77142 0.33313 0.72726 0.91060 0.88656 -0.04861 0.00343 0.08301 1.17442 0.81408 0.75815 0.38640 0.89981 0.81928 0.85261 -0.12192 0.03416 -0.06253 1.17443 0.81408 0.75849 0.38715 0.89914 0.84774 0.82370 -0.11649 -0.04963 0.01529 1.17435 0.81409 0.75133 0.54185 0.93394 0.83127 0.86466 0.06977 0.18727 0.15600 1.17436 0.81409 0.75263 0.53895 0.93180 0.85747 0.83724 0.07683 0.16303 0.17777 1.17437 0.81408 0.75246 0.54152 0.91610 0.83141 0.87523 0.05671 0.19873 0.19725 1.17437 0.81407 0.75290 0.54312 0.91589 0.85968 0.84586 0.05405 0.18096 0.21449 1.17442 0.81422 0.77742 0.24434 0.79657 0.82646 0.91980 0.18631 -0.10993 0.13779 1.17441 0.81405 0.75244 0.55615 0.90982 0.83072 0.86647 0.07393 0.20599 0.19851 1.17440 0.81406 0.75269 0.55316 0.90882 0.85870 0.83995 0.07025 0.18441 0.22042 1.17440 0.81408 0.75263 0.54609 0.91715 0.82697 0.86527 0.11195 0.19627 0.14614 1.17440 0.81407 0.75256 0.54606 0.91544 0.86245 0.83171 0.11244 0.17108 0.17232 1.17419 0.81434 0.72351 0.73019 0.87234 0.92941 0.92937 0.14777 0.24297 0.24034 1.17419 0.81434 0.72356 0.73004 0.87309 0.93101 0.92723 0.14813 0.24282 0.23992 1.17432 0.81418 0.75402 0.50084 0.78750 0.94783 0.90111 0.24514 0.07865 0.07597 1.17445 0.81414 0.76106 0.51568 0.72788 0.91681 0.94805 0.23641 -0.04382 0.13305 1.17445 0.81420 0.76985 0.49530 0.74713 0.88849 0.94072 0.22069 0.12945 0.15287 1.17437 0.81422 0.75379 0.51385 0.77583 0.93676 0.90846 0.25457 0.11112 -0.05616 0.47475 0.15567 0.50694 0.20331 0.50736 0.20763 0.51147 0.24164 0.51153 0.24082 0.51554 0.25041 0.51547 0.25004 0.51565 0.25076 0.51560 0.25072 0.50939 0.26465 0.51052 0.26340 0.50696 0.25672 0.50943 0.26464 0.51043 0.26308 0.50682 0.25654 0.50943 0.20441 0.51473 0.24543 0.51605 0.24211 0.51327 0.25323 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 P O O O N N C C C 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 1.312182 -0.519718 -0.520573 -0.594923 -0.758974 -0.072969 0.349312 0.344694 0.445538 0.446098 -0.324526 -0.324155 -0.357874 -0.355390 0.232603 -0.382494 -0.376854 -0.350936 -0.352529 -0.804431 -0.804327 -0.279550 -0.183713 -0.333147 -0.186808 0.369587 0.289749 0.285015 0.246893 0.247651 0.234048 0.234493 0.233589 0.233681 0.225954 0.226080 0.236319 0.225928 0.226497 0.236642 0.286155 0.239844 0.241834 0.233504 0.00000 2.20675513e-02 -1.16964111e+00 4.75825346e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0561 -2.9729 1.2094 3.2100 -120.8229 -146.8964 -153.2538 0.5521 -0.1250 -10.9009 19.5014 -6.5720 -12.9294 0.5521 -0.1250 -10.9009 4.2398 -62.7937 46.0600 7.0878 41.7257 -1.5042 -7.3950 -11.3171 19.4749 0.0421 -9761.2708 -3212.1998 -888.4380 8.4885 26.5790 15.2971 109.1397 27.5234 119.5792 -2501.1506 -2010.1310 -733.3897 -106.8445 20.1778 -0.6248 0 -1410.3773738 9.418E-9 4.331E-6 14.498831,-4.8861359,-9.6126951,0.4104836,-0.0929206,-8.1045724 C01 [X(C19H19N2O3P1)] 0.0220676 -1.1696411 0.4758253 @ 0.000005219 -0.000002092 -0.000000142 0.000008634 -0.000009968 0.000004047 -0.000006328 0.000020099 0.000004242 -0.000001644 -0.000000249 0.000002731 -0.000002237 0.000000963 -0.000004327 0.000005786 -0.000002800 -0.000001093 -0.000020291 0.000002179 0.000006078 0.000012182 -0.000005530 -0.000004284 -0.000001322 0.000000195 -0.000005871 0.000000886 0.000008729 -0.000006630 -0.000000262 0.000008620 -0.000001442 -0.000009924 -0.000002859 0.000003675 0.000004376 -0.000004785 -0.000002607 0.000004131 -0.000002211 -0.000001674 -0.000001324 0.000004888 0.000000187 0.000002845 -0.000002543 0.000001464 0.000002199 -0.000001666 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0.000003272 -0.000000661 -0.000002817 335.18866099999974 AuxInfo=1/0/N:20,21,23,25,22,16,18,17,19,11,13,12,14,24,9,10,7,8,15,6,5,4,2,3,1/E:(1,2)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,25.4/rA:44P4OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;;;s7;s8;s7;s8;s5s6;s9s11;s10s12;s9s13;s10s14;s9;s10;s15;s22;s6;s23s24;s5;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000258625 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H19N2O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.18866099999974 0 1 AuxInfo=1/0/N:20,21,23,25,22,16,18,17,19,11,13,12,14,24,9,10,7,8,15,6,5,4,2,3,1/E:(1,2)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,25.4/rA:44P4OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;;;s7;s8;s7;s8;s5s6;s9s11;s10s12;s9s13;s10s14;s9;s10;s15;s22;s6;s23s24;s5;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3306.inp" -scrdir="/scratch/" chk=000258625-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258625 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 31 16 16 16 14 14 12 12 12 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 30.9737634 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 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 0 0 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000049 0.093064 0.026107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.493477e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2233.4282001667 296 688 296 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.18866099999974 AuxInfo=1/0/N:20,21,23,25,22,16,18,17,19,11,13,12,14,24,9,10,7,8,15,6,5,4,2,3,1/E:(1,2)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,25.4/rA:44P4OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;;;s7;s8;s7;s8;s5s6;s9s11;s10s12;s9s13;s10s14;s9;s10;s15;s22;s6;s23s24;s5;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.733852 0.000000 1.734809 2.495206 0.000000 1.588163 2.862314 2.861816 0.000000 1.733433 2.788734 2.791404 2.735955 0.000000 4.006347 4.640762 4.642210 5.013100 2.320567 0.000000 2.761278 1.433211 3.897162 3.448210 3.464020 5.075933 0.000000 2.755768 3.894753 1.433770 3.427834 3.474555 5.096059 5.259625 0.000000 5.428394 4.263154 6.723812 5.693576 5.775592 6.872270 2.832963 8.060635 0.000000 5.414052 6.717856 4.262809 5.650465 5.782202 6.902753 8.055176 2.831611 10.819837 0.000000 3.242267 2.496706 4.667799 3.256674 3.992889 5.734584 1.411202 5.889207 2.472737 8.557176 0.000000 3.285821 4.657357 2.488816 3.276800 4.133999 5.918381 5.895816 1.411037 8.582519 2.472042 6.227055 0.000000 3.931352 2.408142 4.825964 4.820409 4.308770 5.407746 1.409470 6.237043 2.467578 9.058357 2.459321 7.054274 0.000000 3.877065 4.828295 2.416876 4.758110 4.185306 5.246851 6.226070 1.409341 9.040013 2.467487 7.029772 2.459838 7.009490 0.000000 2.849785 3.381195 3.383647 4.105550 1.413610 1.364927 4.027945 4.048971 6.198444 6.227409 4.850727 5.001449 4.456040 4.329308 0.000000 4.618333 3.764345 6.055480 4.563010 5.146003 6.588529 2.427567 7.294733 1.417837 9.959863 1.413080 7.625440 2.819848 8.410054 5.868160 0.000000 4.641695 6.045305 3.759465 4.556996 5.254888 6.755256 7.297101 2.427306 9.979146 1.418355 7.613183 1.412743 8.436735 2.821074 6.000095 9.002932 0.000000 5.123214 3.707983 6.177159 5.774065 5.399197 6.319589 2.430168 7.575687 1.419960 10.389363 2.828449 8.307531 1.410551 8.394000 5.558207 2.432668 9.701995 0.000000 5.076489 6.177393 3.714131 5.708093 5.302041 6.191392 7.564756 2.429849 10.372370 1.419829 8.277358 2.828818 8.400482 1.410993 5.466188 9.671147 2.433920 9.776229 0.000000 6.910222 5.781955 8.240711 7.072100 7.161496 8.068398 4.351909 9.569113 1.519107 12.313241 3.865802 10.055995 3.858802 10.550644 7.533851 2.558830 11.446515 2.556074 11.880201 0.000000 6.901601 8.235405 5.780865 7.031147 7.186938 8.131961 9.565582 4.350457 12.316835 1.519038 10.028680 3.864498 10.575629 3.858924 7.586995 11.426387 2.558238 11.904483 2.555911 13.803698 0.000000 3.303380 3.290681 3.294096 4.817759 2.496926 2.452721 4.083356 4.111201 6.350550 6.395154 5.218150 5.329667 4.214959 4.143153 1.421787 6.231551 6.338457 5.435162 5.395616 7.712510 7.776969 0.000000 4.710516 4.578747 4.581768 6.209641 3.746883 2.826739 5.223399 5.255099 7.186567 7.246240 6.403475 6.525778 5.057205 4.985650 2.421522 7.273959 7.399609 6.143069 6.105855 8.433985 8.520201 1.408662 0.000000 5.174725 5.576388 5.577882 6.311546 3.580909 1.363119 5.983551 6.008699 7.614321 7.659926 6.784264 6.967338 6.045216 5.892660 2.336544 7.540307 7.716699 6.901170 6.782473 8.728472 8.812109 2.782511 2.424353 0.000000 5.513569 5.602929 5.605073 6.870083 4.185054 2.441746 6.094322 6.124508 7.795009 7.854178 7.122299 7.279428 5.935082 5.821071 2.775208 7.889567 8.048223 6.858606 6.780545 8.931572 9.026226 2.445869 1.416484 1.411737 0.000000 2.375188 3.590763 3.590589 2.812596 1.026128 2.391822 4.046154 4.048133 6.058785 6.050613 4.269359 4.431335 4.952897 4.799485 2.057546 5.317285 5.440639 5.882598 5.749783 7.352527 7.366694 3.368774 4.478661 3.753733 4.647127 0.000000 2.952814 2.755590 4.439681 2.471365 3.896906 5.879963 2.181788 5.491305 3.465305 8.003156 1.094914 5.597527 3.450036 6.748003 5.004756 2.187818 6.944214 3.923251 7.893223 4.745674 9.429235 5.537861 6.827957 7.059860 7.520461 4.033946 0.000000 3.041597 4.420734 2.740085 2.559265 4.131418 6.162597 5.502627 2.179884 8.044476 3.465457 5.611393 1.094544 6.775044 3.449105 5.230875 6.975644 2.188501 7.931736 3.923341 9.476543 4.745518 5.687664 6.988796 7.331059 7.740071 4.323628 4.856351 0.000000 4.157477 2.592559 4.707755 5.315355 4.429917 5.283541 2.167110 6.111343 3.465555 8.903813 3.441512 7.103956 1.094073 6.688673 4.284469 3.913741 8.440494 2.191748 8.098200 4.746241 10.411070 3.709908 4.378066 5.732179 5.380655 5.215521 4.340865 6.985784 0.000000 4.074413 4.716319 2.607641 5.237740 4.205975 4.960257 6.094355 2.167851 8.868750 3.465479 7.074791 3.442401 6.675198 1.094192 4.019669 8.402765 3.915069 8.073896 2.192024 10.366353 4.746468 3.518272 4.173069 5.404464 5.103525 4.955641 6.961141 4.339981 6.202579 0.000000 5.276795 4.655584 6.788238 4.909376 5.814806 7.293706 3.418132 7.935059 2.177288 10.488435 2.166308 8.097928 3.916218 9.127388 6.661171 1.096404 9.436040 3.429399 10.325707 2.764807 11.914613 7.161710 8.235364 8.309653 8.777738 5.829559 2.504738 7.341968 5.010049 9.215867 0.000000 5.320119 6.775408 4.649013 4.924966 5.979860 7.542416 7.941597 3.418377 10.519924 2.177658 8.090500 2.166872 9.161426 3.917439 6.850880 9.445443 1.096392 10.367684 3.430296 11.949859 2.763491 7.304595 8.403344 8.568432 9.000750 6.030268 7.310776 2.507551 9.259657 5.011371 9.767490 0.000000 6.050888 4.574039 6.980791 6.814258 6.209539 6.853722 3.421382 8.391210 2.180253 11.206680 3.924992 9.217467 2.167640 9.100368 6.166832 3.429793 10.600076 1.096584 10.500142 2.760856 12.721868 5.890124 6.381568 7.248850 7.063058 6.727526 5.019747 8.906890 2.517918 8.674766 4.340844 11.313701 0.000000 5.985973 6.984150 4.583252 6.732209 6.052436 6.621603 8.375747 3.421443 11.177010 2.180052 9.179789 3.925381 9.101130 2.168435 5.999906 10.557348 3.430796 10.490585 1.096583 12.681582 2.760600 5.797496 6.279790 7.016698 6.889391 6.520513 8.862929 5.019887 8.696710 2.518683 11.258149 4.341294 11.145496 0.000000 7.564668 6.259472 8.753073 7.849804 7.875853 8.732013 4.872209 10.130367 2.181422 12.922579 4.599535 10.698328 4.138860 11.054903 8.141910 3.401202 12.103814 2.758610 12.417300 1.104760 14.429033 8.147203 8.778464 9.292600 9.346078 8.167984 5.540520 10.160231 4.870373 10.796758 3.708622 12.651451 2.588126 13.181455 0.000000 7.295790 6.287055 8.686487 7.224300 7.667569 8.743593 4.871572 9.967323 2.180935 12.654679 4.099250 10.314872 4.632632 11.043441 8.200998 2.697165 11.692082 3.451504 12.334076 1.103763 14.123228 8.479999 9.300200 9.507317 9.801274 7.775979 4.797266 9.637083 5.599764 10.954337 2.468531 12.105543 3.791564 13.192266 1.786212 0.000000 7.268717 6.263195 8.672832 7.466239 7.261558 7.884261 4.851009 9.969333 2.178600 12.676388 4.406331 10.482662 4.309395 10.899493 7.530626 3.150571 11.848574 3.026650 12.217403 1.107371 14.154579 7.797598 8.408863 8.462428 8.737680 7.362881 5.267415 9.940298 5.133040 10.686118 3.304860 12.364750 3.090855 12.988217 1.780218 1.781403 0.000000 7.394752 8.724989 6.275883 7.660905 7.450664 8.084824 10.058327 4.871806 12.810941 2.181610 10.595786 4.605936 10.992819 4.132945 7.675434 11.983295 3.407959 12.333121 2.751714 14.296195 1.104653 7.844408 8.427798 8.624119 8.813925 7.616046 10.056610 5.552226 10.761913 4.860820 12.512808 3.719264 13.104496 2.574169 14.919600 14.674849 14.583706 0.000000 7.212715 8.662559 6.292793 7.110128 7.498464 8.512971 9.926661 4.870764 12.603082 2.181118 10.246447 4.103135 11.024809 4.629465 8.037034 11.621455 2.701734 12.306479 3.448103 14.061305 1.103755 8.391227 9.207410 9.285201 9.642905 7.543225 9.554136 4.805997 10.958466 5.594760 12.017565 2.477499 13.177739 3.785417 14.745816 14.310006 14.400466 1.785917 0.000000 7.504372 8.710436 6.237077 7.652911 7.956681 8.994252 10.074953 4.848041 12.856220 2.178122 10.572833 4.391819 11.062226 4.319304 8.349892 11.981718 3.137106 12.410217 3.036701 14.355630 1.107427 8.404138 9.138637 9.649558 9.751507 8.220765 9.983099 5.246150 10.859784 5.148883 12.486024 3.281261 13.211370 3.109814 14.929910 14.668071 14.770844 1.780313 1.781385 0.000000 2.948710 2.636038 2.641694 4.536094 2.774059 3.434037 3.635209 3.663690 6.116609 6.160038 4.878497 4.945742 3.811265 3.796598 2.194681 5.973968 6.042939 5.152967 5.158172 7.544317 7.599327 1.093126 2.186985 3.875172 3.446252 3.776574 5.198869 5.277157 3.236722 3.160286 6.940582 7.025048 5.644492 5.627240 7.910714 8.280713 7.781912 7.781526 8.254694 8.113580 0.000000 5.369496 5.000412 5.004089 6.929618 4.655070 3.922002 5.668443 5.702644 7.590368 7.659046 6.957268 7.055134 5.330707 5.300462 3.420577 7.800220 7.908894 6.414462 6.414782 8.816045 8.909014 2.169855 1.095269 3.426322 2.186092 5.467424 7.452459 7.570204 4.477116 4.348207 8.816696 8.955076 6.524284 6.481394 9.034800 9.727869 8.847651 8.803542 9.685756 9.423165 2.518999 0.000000 6.079883 6.565558 6.566677 7.082485 4.405555 2.084994 6.879973 6.903783 8.299497 8.343889 7.569214 7.767670 6.931774 6.763289 3.307138 8.233963 8.427023 7.670386 7.532029 9.310993 9.398671 3.877342 3.432028 1.095667 2.189770 4.368856 7.821179 8.120899 6.677521 6.327904 8.932228 9.222434 7.984329 7.716815 9.910647 10.074376 8.933885 9.133295 9.810773 10.291163 4.969507 4.355494 0.000000 6.595094 6.608514 6.610732 7.963273 5.276511 3.420641 7.054583 7.086555 8.597003 8.664043 8.109667 8.267971 6.760737 6.653215 3.868163 8.803728 8.968727 7.603211 7.530836 9.651949 9.758451 3.446496 2.196079 2.180349 1.093567 5.706632 8.559516 8.778401 6.131950 5.864241 9.704585 9.936510 7.681005 7.509695 10.002017 10.569547 9.398329 9.454352 10.413570 10.464407 4.367401 2.543741 2.533282 0.000000 C19H19N2O3P 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 0 335.18866099999974 AuxInfo=1/0/N:20,21,23,25,22,16,18,17,19,11,13,12,14,24,9,10,7,8,15,6,5,4,2,3,1/E:(1,2)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,25.4/rA:44P4OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;;;s7;s8;s7;s8;s5s6;s9s11;s10s12;s9s13;s10s14;s9;s10;s15;s22;s6;s23s24;s5;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3163933 0.1154480 0.0928614 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= 18528 NPrTT= 94109 LenC2= 15114 LenP2D= 45684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.44D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 272 273 274 274 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1409.75625423350 -1409.36166024336 0.394593990137 -1409.88304951217 -0.521389268806 -1409.13638988552 0.746659626645 -1410.35661641274 -1.220226527216 -1410.36034155900 -0.003725146264 -1410.37643956839 -0.016098009389 -1410.37715471609 -0.000715147696 -1410.37723696631 -0.000082250224 -1410.37724773161 -0.000010765294 -1410.37740527556 -0.000157543952 -1410.37740745825 -0.000002182688 -1410.37739797895 0.000009479293 -1410.37741267517 -0.000014696211 -1410.37741318103 -0.000000505864 -1410.37741318874 -0.000000007714 -1410.37741318939 -0.000000000643 -1410.37741318943 -0.000000000044 -1410.37741318949 -0.000000000064 -1410.37741319 19 1.403964515975e+03 -7.768618641880e+03 2.720848512548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523356 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= 700000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 4.94D+02 8.03D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.21D+02 2.02D+00. 132 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 5.57D-01 8.97D-02. 132 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 4.35D-04 2.28D-03. 100 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 9.41D-08 2.66D-05. 15 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 1.09D-11 3.06D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 2.45D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 646 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.378 -1.292 254.269 0.717 -36.279 181.523 485.623 -2.422 495.387 3.055 -122.824 402.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6073.300S 2018-02-22T01:27:38.000+01:00 -76.53205 -18.81235 -18.81159 -18.76053 -14.04407 -14.00696 -9.99481 -9.97310 -9.97260 -9.94587 -9.93221 -9.92201 -9.91958 -9.91871 -9.91854 -9.91266 -9.91190 -9.91048 -9.91005 -9.90998 -9.90951 -9.90934 -9.90902 -9.89496 -9.89447 -6.50050 -4.71752 -4.71657 -4.71585 -0.99636 -0.95977 -0.90795 -0.89419 -0.83447 -0.78411 -0.78110 -0.73963 -0.70984 -0.69898 -0.69404 -0.68272 -0.68230 -0.64329 -0.61797 -0.60164 -0.58535 -0.57344 -0.56201 -0.55750 -0.53145 -0.52442 -0.50487 -0.49150 -0.48355 -0.45386 -0.43996 -0.43717 -0.42935 -0.42461 -0.42203 -0.40863 -0.40070 -0.39805 -0.38687 -0.38290 -0.38161 -0.38050 -0.37760 -0.37600 -0.36624 -0.36513 -0.36235 -0.34958 -0.34927 -0.34188 -0.32733 -0.32370 -0.31445 -0.31287 -0.31098 -0.30338 -0.29827 -0.29038 -0.28625 -0.26462 -0.25694 -0.25373 -0.23166 -0.23097 -0.22108 -0.21552 -0.21183 -0.20485 -0.06654 -0.06546 -0.05431 -0.04368 -0.04293 -0.03265 -0.03164 0.00979 0.02557 0.05285 0.08075 0.08376 0.08691 0.08824 0.09280 0.09419 0.09886 0.10273 0.10939 0.11951 0.12983 0.13284 0.13405 0.13999 0.14651 0.14811 0.14980 0.15202 0.15411 0.15712 0.16597 0.16810 0.17316 0.17442 0.18449 0.18580 0.18765 0.19673 0.19884 0.19953 0.21401 0.21834 0.22905 0.24004 0.24517 0.24996 0.25378 0.25990 0.26645 0.26874 0.27013 0.28439 0.29242 0.30167 0.30284 0.30408 0.30890 0.31795 0.32019 0.32757 0.32956 0.33242 0.34230 0.34313 0.34698 0.35044 0.35221 0.35452 0.35811 0.36354 0.37232 0.37415 0.37986 0.38198 0.38670 0.39160 0.39289 0.39604 0.39807 0.40475 0.41031 0.41301 0.41571 0.42125 0.42366 0.42753 0.43017 0.43163 0.44127 0.45604 0.46262 0.47409 0.48340 0.48909 0.49604 0.50153 0.50202 0.50831 0.53915 0.54125 0.54492 0.57043 0.57773 0.58488 0.60318 0.60576 0.61290 0.62018 0.62312 0.62972 0.63678 0.64010 0.64571 0.64848 0.66183 0.66474 0.67397 0.69569 0.73251 0.73674 0.74028 0.75099 0.75724 0.76600 0.78418 0.81215 0.82696 0.83904 0.86540 0.88222 0.88464 0.88863 0.89610 0.90000 0.90471 0.91813 0.92586 0.93522 0.96299 0.96797 0.97438 0.97957 0.99920 1.00148 1.01435 1.02315 1.04199 1.04662 1.05544 1.07637 1.08063 1.09560 1.10007 1.10755 1.13772 1.16427 1.18581 1.18942 1.20557 1.21108 1.24135 1.26586 1.27811 1.30640 1.33480 1.35328 1.36464 1.45041 1.45647 1.45885 1.53754 1.59392 1.67647 1.77312 4.64613 4.76656 4.77145 6.29475 22.27747 22.28591 22.29598 22.47774 22.51745 22.52604 22.53399 22.57143 22.57216 22.60426 22.60573 22.61704 22.64972 22.65102 22.69141 22.69380 22.72138 22.77476 22.77572 31.48385 31.55591 41.50336 41.51224 41.54927 166.66383 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 P O O O N N C C C 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 1.312453 -0.519696 -0.520557 -0.594987 -0.759167 -0.072876 0.349115 0.344629 0.445640 0.446143 -0.324580 -0.324382 -0.357662 -0.355237 0.232307 -0.382462 -0.376919 -0.351004 -0.352492 -0.804458 -0.804374 -0.279230 -0.183663 -0.333252 -0.186749 0.369621 0.289735 0.285076 0.246864 0.247627 0.234018 0.234522 0.233579 0.233697 0.225960 0.226086 0.236318 0.225939 0.226500 0.236656 0.286090 0.239826 0.241839 0.233510 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 P O O O N N C C C C C C C C C C C C C C C C C C C 1.312453 -0.519696 -0.520557 -0.594987 -0.389546 -0.072876 0.349115 0.344629 0.445640 0.446143 -0.034845 -0.039306 -0.110798 -0.107610 0.232307 -0.148444 -0.142397 -0.117425 -0.118796 -0.116094 -0.115279 0.006859 0.056163 -0.091413 0.046761 0.00000 1.58324026e-02 1.21968616e+00 -3.26244121e-01 3.27378178e+02 -1.29168966e+00 2.54268985e+02 7.16905373e-01 -3.62793706e+01 1.81523163e+02 -15.4609 -2.3035 -0.0019 -0.0017 -0.0015 5.9578 7.5318 14.2733 14.8985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.8699 14.2476 14.8925 16.6779 18.9460 40.4884 47.4729 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