Gaussian 09 GINC-KIMIK2029 CBGUSER 000114074 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.0795219999998 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,12,13,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:15.1,16.1,18.4,19.4/rA:47P4P4OO1O1NNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s2;s1;s2;s6;s7;s6;s7;s8;s8;s9;s9;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21440.inp" -scrdir="/scratch/" chk=000114074.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000114074 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 31 31 16 16 16 14 14 14 14 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 1 1 1 1 1 1 30.9737634 30.9737634 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 2 2 2 2 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 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 (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 2 2 2 6 6 7 7 8 8 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 3 4 6 8 3 5 7 9 10 12 11 13 14 15 16 17 18 20 21 19 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 1.6247 1.5103 1.67 1.679 1.6248 1.5101 1.6789 1.6701 1.4621 1.4604 1.4662 1.4659 1.4657 1.4659 1.462 1.4605 1.5193 1.0932 1.0956 1.5192 1.0962 1.0958 1.094 1.0946 1.0951 1.0951 1.0938 1.0954 1.0953 1.0949 1.095 1.0958 1.0952 1.0935 1.0923 1.0944 1.0954 1.0948 1.0899 1.0957 1.0955 1.0942 1.0958 1.0954 1.0942 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 3 3 3 4 4 6 3 3 3 5 5 7 1 1 1 10 2 2 11 1 1 14 2 2 16 6 6 6 18 18 20 7 7 7 19 19 22 6 6 6 24 24 25 7 7 7 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 9 9 9 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 1 1 1 1 1 1 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 6 8 6 8 8 5 7 9 7 9 9 2 10 12 12 11 13 13 14 15 15 16 17 17 18 20 21 20 21 21 19 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 110.5474 105.8785 104.3777 115.3107 113.6344 106.2403 110.5462 104.3931 105.8805 113.6308 115.3125 106.2274 135.3077 119.0278 118.8952 110.07 117.0003 116.9499 108.8537 116.9429 117.0066 108.8484 119.0337 118.9006 110.0906 111.1802 111.9966 108.9305 110.3602 107.3898 106.7668 111.1867 111.2727 108.9956 110.7619 107.6227 106.8187 112.2394 111.8809 110.7714 109.3957 105.409 106.8075 110.4307 112.5635 111.6359 105.1038 107.0634 109.7045 111.4026 109.9708 111.3238 106.8807 109.0832 108.0223 111.257 110.9872 111.3988 108.7364 106.1843 108.0935 112.2 110.5633 111.1683 107.6958 108.568 106.4113 110.0026 112.8587 111.141 107.7599 106.3424 108.4698 111.6668 112.4283 109.5266 108.8877 107.3636 106.7255 111.7203 112.54 109.4539 108.985 107.3024 106.5797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 8 3 3 4 4 8 8 3 3 4 4 6 6 5 7 9 3 3 5 5 9 9 3 3 5 5 7 7 1 1 1 12 12 12 1 1 1 10 10 10 2 2 2 13 13 13 2 2 2 11 11 11 1 1 1 15 15 15 1 1 1 14 14 14 2 2 2 17 17 17 2 2 2 16 16 16 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 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 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 2 2 2 10 12 10 12 10 12 14 15 14 15 14 15 1 1 1 11 13 11 13 11 13 16 17 16 17 16 17 18 20 21 18 20 21 24 25 26 24 25 26 19 22 23 19 22 23 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 57.4496 -68.0929 -179.9985 88.4005 -50.5864 -34.1594 -173.1463 -161.005 60.0081 -68.3627 159.893 52.1468 -79.5975 179.9923 48.248 65.5418 -171.9019 -60.0034 -56.5908 171.6555 63.9254 -67.8283 -168.2393 60.0071 -50.6095 88.4328 -173.1704 -34.1282 59.9978 -160.9599 157.706 -78.3112 39.5584 -60.005 63.9778 -178.1526 -149.2932 87.2815 -31.77 68.3611 -55.0642 -174.1157 164.6394 -71.3815 46.1611 -60.0048 63.9743 -178.4831 -40.4297 -157.552 78.5576 -175.8108 67.067 -56.8235 168.6379 50.3258 -69.359 -55.9843 -174.2964 66.0188 -173.4716 65.3043 -55.1991 51.1826 -70.0415 169.4551 73.2348 -47.0126 -164.9731 -69.1 170.6526 52.6922 46.9894 -73.3908 164.4935 -170.6191 69.0007 -53.115 -49.321 73.4174 -168.1116 -174.2283 -51.4898 66.9811 69.7531 -167.5084 -49.0375 -48.4208 74.568 -167.1215 -172.6895 -49.7006 68.6098 70.8808 -166.1304 -47.8199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 282 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 47 47 47 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= 15931 NPrTT= 76726 LenC2= 14482 LenP2D= 43391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.40D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00218 0.00488 0.00531 0.00746 0.00806 0.00821 0.00841 0.00889 0.00889 0.01135 0.01307 0.01653 0.01846 0.01948 0.02115 0.02299 0.02459 0.02969 0.02986 0.04352 0.04723 0.05491 0.05529 0.05546 0.05596 0.05747 0.05778 0.07206 0.07225 0.07268 0.07367 0.07387 0.07498 0.07558 0.07585 0.07614 0.07617 0.07672 0.07702 0.08511 0.08797 0.09493 0.09598 0.10849 0.10998 0.12222 0.12424 0.12739 0.12885 0.14686 0.15282 0.15667 0.15910 0.15979 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16021 0.16027 0.16033 0.16034 0.16058 0.16121 0.16310 0.16398 0.17341 0.18333 0.19190 0.21213 0.21300 0.21493 0.21817 0.21841 0.21902 0.22145 0.22282 0.22602 0.22783 0.23273 0.24098 0.30486 0.30806 0.33483 0.34105 0.34110 0.34149 0.34161 0.34171 0.34174 0.34189 0.34191 0.34194 0.34197 0.34213 0.34226 0.34234 0.34241 0.34253 0.34275 0.34293 0.34302 0.34331 0.34346 0.34359 0.34373 0.34404 0.34435 0.34531 0.34739 0.35003 0.35406 0.35890 0.36286 0.36485 0.36601 0.36856 0.36922 0.37389 0.37896 0.38301 0.39643 0.40891 0.45994 0.48542 0.66731 0.73471 RFO step: Lambda=-6.68084162D-08. 1 2 3 0.00192166 0.00000168 0.00000000 0.00000140 0.00000020 0.00000020 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 3.34805 3.02848 3.27468 3.28636 3.35015 3.02798 3.28033 3.27081 2.81688 2.79844 2.80552 2.79318 2.78966 2.79399 2.79347 2.79778 2.90984 2.09633 2.08748 2.91498 2.09999 2.08293 2.08696 2.09540 2.08379 2.08365 2.08890 2.09812 2.09135 2.07934 2.09975 2.09071 2.09910 2.08372 2.09568 2.08423 2.08999 2.08314 2.09421 2.08999 2.08705 2.08838 2.08958 2.08665 2.08820 2.09051 1.93857 1.92335 1.68846 1.96532 2.11601 1.80905 1.94046 1.68212 1.92775 2.12737 1.95395 1.81034 2.11501 2.05426 2.06717 2.02431 2.11254 2.05883 2.02487 2.10100 2.05326 2.00648 2.08384 2.06208 2.01052 1.95357 1.90127 1.87200 1.93914 1.91763 1.87747 1.95824 1.90462 1.89261 1.92064 1.90815 1.87763 1.91260 1.93340 1.91293 1.90791 1.88912 1.90732 1.91675 1.91370 1.95289 1.88498 1.89933 1.89479 1.89735 1.91363 1.95972 1.89561 1.89067 1.90573 1.90061 1.95982 1.91730 1.89338 1.89232 1.89915 1.93768 1.91744 1.90182 1.90665 1.90528 1.89441 1.90646 1.93813 1.89966 1.90481 1.90152 1.91289 1.93309 1.95645 1.91337 1.89206 1.89143 1.87543 1.92398 1.95240 1.92306 1.88939 1.89412 1.87928 0.98350 -1.20685 -3.07890 1.79431 -0.78702 -0.38077 -2.96209 -2.69824 1.00362 -0.70758 2.97102 1.38121 -1.22337 -2.67522 1.00338 0.97585 -3.07619 -1.20438 -0.64690 2.94783 1.44487 -1.24358 -2.61749 0.97724 -0.78446 1.81296 -2.95698 -0.35957 1.00112 -2.68465 2.43404 -1.69779 0.32947 -1.25420 0.89715 2.92441 -2.58521 1.59146 -0.51452 1.10724 -0.99927 -3.10526 2.21273 -1.93711 0.10338 -1.37367 0.75967 2.80017 -0.47456 -2.54317 1.63663 3.09761 1.02901 -1.07438 2.62429 0.55438 -1.56731 -1.04075 -3.11066 1.05084 -2.60420 1.58175 -0.53421 1.04582 -1.05141 3.11581 1.55114 -0.55975 -2.63309 -1.06168 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0.00007 0.00001 0.00003 -0.00005 -0.00005 -0.00001 0.00001 0.00005 0.00003 -0.00002 -0.00001 -0.00005 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00009 0.00013 0.00008 -0.00006 -0.00015 -0.00005 -0.00014 0.00003 -0.00006 -0.00022 0.00049 -0.00014 0.00057 -0.00018 0.00052 -0.00010 -0.00009 -0.00008 -0.00029 -0.00031 -0.00032 -0.00034 -0.00028 -0.00029 -0.00007 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 -0.00006 0.00000 0.00002 0.00002 0.00008 0.00010 0.00010 0.00007 0.00008 0.00004 0.00000 0.00001 0.00052 0.00027 0.00028 0.00054 0.00029 0.00031 -0.00006 -0.00006 -0.00004 -0.00004 -0.00005 -0.00003 0.00118 0.00120 0.00117 0.00045 0.00047 0.00044 -0.00075 -0.00081 -0.00079 -0.00007 -0.00013 -0.00010 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00035 0.00035 0.00036 0.00038 0.00038 0.00039 0.00010 0.00012 0.00011 -0.00006 -0.00003 -0.00004 0.00005 0.00008 0.00007 -0.00003 -0.00006 -0.00003 0.00024 0.00021 0.00023 0.00027 0.00024 0.00026 0.00019 0.00003 -0.00013 0.00041 0.00023 -0.00004 0.00012 -0.00013 0.00001 -0.00010 -0.00002 0.00001 0.00015 0.00011 -0.00008 -0.00003 0.00000 -0.00007 -0.00003 -0.00001 -0.00007 0.00000 -0.00004 0.00004 -0.00004 -0.00001 -0.00002 -0.00004 -0.00005 -0.00003 -0.00002 -0.00006 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00006 -0.00002 0.00002 0.00008 -0.00009 -0.00008 0.00011 0.00004 -0.00021 -0.00019 0.00011 0.00010 -0.00019 -0.00001 0.00002 0.00002 -0.00012 0.00010 0.00016 -0.00050 -0.00053 -0.00012 0.00003 0.00000 0.00004 0.00005 0.00006 -0.00005 0.00010 -0.00014 -0.00004 0.00007 -0.00008 0.00002 -0.00005 0.00000 0.00004 0.00006 0.00013 0.00000 -0.00019 0.00006 -0.00006 -0.00005 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00018 -0.00013 0.00016 0.00009 0.00001 0.00006 -0.00012 0.00013 -0.00006 0.00003 0.00007 -0.00005 0.00008 0.00002 0.00004 -0.00007 -0.00008 0.00001 0.00000 0.00003 0.00004 -0.00002 0.00002 -0.00007 0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00006 0.00004 -0.00003 -0.00003 0.00007 -0.00004 0.00000 0.00008 -0.00006 0.00002 -0.00061 -0.00067 -0.00074 -0.00080 -0.00063 -0.00068 -0.00068 0.00167 -0.00062 0.00173 -0.00065 0.00170 -0.00076 -0.00091 -0.00083 -0.00078 -0.00116 -0.00070 -0.00108 -0.00060 -0.00097 0.00020 0.00034 0.00014 0.00027 0.00022 0.00036 0.00015 0.00037 0.00033 0.00021 0.00043 0.00039 -0.00047 -0.00036 -0.00036 -0.00052 -0.00041 -0.00041 0.00010 0.00003 0.00004 0.00046 0.00039 0.00040 -0.00011 -0.00009 -0.00014 -0.00040 -0.00038 -0.00043 0.00352 0.00360 0.00351 0.00111 0.00119 0.00110 -0.00266 -0.00270 -0.00268 -0.00033 -0.00037 -0.00035 -0.00027 -0.00025 -0.00030 -0.00039 -0.00037 -0.00042 0.00056 0.00056 0.00060 0.00069 0.00069 0.00073 -0.00004 0.00003 -0.00003 -0.00024 -0.00017 -0.00023 -0.00017 -0.00010 -0.00016 -0.00010 -0.00001 -0.00005 -0.00001 0.00008 0.00004 -0.00003 0.00006 0.00002 3.34825 3.02851 3.27455 3.28677 3.35037 3.02794 3.28044 3.27068 2.81689 2.79834 2.80550 2.79319 2.78981 2.79411 2.79339 2.79776 2.90983 2.09627 2.08746 2.91497 2.09992 2.08293 2.08692 2.09544 2.08374 2.08364 2.08888 2.09808 2.09130 2.07931 2.09972 2.09065 2.09909 2.08370 2.09566 2.08422 2.08998 2.08311 2.09418 2.08999 2.08703 2.08836 2.08956 2.08663 2.08817 2.09049 1.93864 1.92333 1.68848 1.96540 2.11592 1.80897 1.94057 1.68216 1.92753 2.12718 1.95406 1.81045 2.11482 2.05426 2.06718 2.02433 2.11242 2.05892 2.02503 2.10050 2.05273 2.00636 2.08387 2.06208 2.01056 1.95362 1.90134 1.87194 1.93924 1.91748 1.87744 1.95831 1.90454 1.89263 1.92059 1.90815 1.87767 1.91267 1.93352 1.91293 1.90772 1.88917 1.90726 1.91670 1.91370 1.95291 1.88499 1.89933 1.89481 1.89717 1.91350 1.95987 1.89570 1.89068 1.90578 1.90048 1.95995 1.91725 1.89341 1.89239 1.89910 1.93776 1.91746 1.90186 1.90658 1.90520 1.89442 1.90646 1.93817 1.89970 1.90479 1.90154 1.91282 1.93312 1.95647 1.91336 1.89209 1.89142 1.87537 1.92401 1.95237 1.92303 1.88945 1.89408 1.87928 0.98358 -1.20691 -3.07888 1.79370 -0.78769 -0.38151 -2.96289 -2.69886 1.00294 -0.70826 2.97269 1.38059 -1.22165 -2.67587 1.00508 0.97509 -3.07710 -1.20521 -0.64768 2.94667 1.44417 -1.24466 -2.61808 0.97627 -0.78426 1.81329 -2.95684 -0.35929 1.00134 -2.68429 2.43420 -1.69742 0.32980 -1.25399 0.89758 2.92480 -2.58568 1.59111 -0.51489 1.10672 -0.99968 -3.10567 2.21283 -1.93708 0.10343 -1.37321 0.76006 2.80057 -0.47468 -2.54326 1.63649 3.09721 1.02863 -1.07481 2.62780 0.55798 -1.56380 -1.03964 -3.10947 1.05194 -2.60687 1.57905 -0.53689 1.04549 -1.05179 3.11546 1.55087 -0.56000 -2.63339 -1.06207 3.11024 1.03686 0.48017 -1.62149 2.55447 3.10005 0.99839 -1.10884 -1.02848 1.08729 -3.11483 3.12469 -1.04273 1.03834 1.04922 -3.11820 -1.03713 -1.05991 1.04341 3.13322 3.09915 -1.08071 1.00909 1.04052 -3.13935 -1.04954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000012 0.007845 0.001922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.116689e-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 1 1 1 1 2 2 2 2 6 6 7 7 8 8 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 3 4 6 8 3 5 7 9 10 12 11 13 14 15 16 17 18 20 21 19 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 1.7717 1.6026 1.7329 1.7391 1.7728 1.6023 1.7359 1.7308 1.4906 1.4809 1.4846 1.4781 1.4762 1.4785 1.4782 1.4805 1.5398 1.1093 1.1046 1.5425 1.1113 1.1022 1.1044 1.1088 1.1027 1.1026 1.1054 1.1103 1.1067 1.1003 1.1111 1.1064 1.1108 1.1027 1.109 1.1029 1.106 1.1024 1.1082 1.106 1.1044 1.1051 1.1058 1.1042 1.105 1.1063 -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 = 0.0001|-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 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 A84 A85 3 3 3 4 4 6 3 3 3 5 5 7 1 1 1 10 2 2 11 1 1 14 2 2 16 6 6 6 18 18 20 7 7 7 19 19 22 6 6 6 24 24 25 7 7 7 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 9 9 9 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 1 1 1 1 1 1 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 6 8 6 8 8 5 7 9 7 9 9 2 10 12 12 11 13 13 14 15 15 16 17 17 18 20 21 20 21 21 19 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 111.0721 110.1996 96.7417 112.6043 121.2383 103.6511 111.1799 96.3784 110.4517 121.8894 111.9532 103.7249 121.1812 117.7007 118.44 115.9845 121.0397 117.9622 116.0167 120.3785 117.6433 114.9626 119.3953 118.1486 115.1943 111.9311 108.935 107.2575 111.1044 109.872 107.5711 112.199 109.1269 108.4387 110.0446 109.3291 107.5803 109.5841 110.7754 109.6027 109.3149 108.2384 109.2812 109.8218 109.6469 111.8922 108.0016 108.8238 108.5636 108.7099 109.6431 112.2835 108.6105 108.3273 109.19 108.8968 112.2893 109.8535 108.4827 108.4217 108.8133 111.0211 109.8612 108.9663 109.2431 109.1643 108.5416 109.2321 111.0468 108.8427 109.1378 108.9493 109.6005 110.7581 112.0961 109.6282 108.4072 108.371 107.454 110.2358 111.8643 110.1833 108.2538 108.5251 107.6747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 8 3 3 4 4 8 8 3 3 4 4 6 6 5 7 9 3 3 5 5 9 9 3 3 5 5 7 7 1 1 1 12 12 12 1 1 1 10 10 10 2 2 2 13 13 13 2 2 2 11 11 11 1 1 1 15 15 15 1 1 1 14 14 14 2 2 2 17 17 17 2 2 2 16 16 16 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 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 18 18 18 18 18 18 19 19 19 19 19 19 19 19 2 2 2 10 12 10 12 10 12 14 15 14 15 14 15 1 1 1 11 13 11 13 11 13 16 17 16 17 16 17 18 20 21 18 20 21 24 25 26 24 25 26 19 22 23 19 22 23 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 56.3503 -69.1472 -176.4078 102.8061 -45.0929 -21.8163 -169.7154 -154.5975 57.5034 -40.5411 170.227 79.1376 -70.0942 -153.2788 57.4893 55.912 -176.2527 -69.0059 -37.0644 168.8985 82.7852 -71.252 -149.9711 55.9918 -44.9462 103.8748 -169.4226 -20.6016 57.3599 -153.819 139.4605 -97.2762 18.8774 -71.8602 51.4031 167.5566 -148.1217 91.1842 -29.4801 63.4401 -57.254 -177.9183 126.7799 -110.9885 5.9233 -78.7056 43.5261 160.4379 -27.1906 -145.7127 93.7721 177.4799 58.9577 -61.5575 150.3605 31.7637 -89.8001 -59.6307 -178.2275 60.2086 -149.2098 90.6276 -30.6081 59.921 -60.2416 178.5227 88.874 -32.0713 -150.865 -60.8297 178.225 59.4313 27.4799 -92.9366 146.3256 177.5803 57.1639 -63.5739 -58.9255 62.295 -178.4646 179.045 -59.7345 59.5059 60.1253 -178.6541 -59.4138 -60.7225 59.7836 179.5229 177.569 -61.9249 57.8145 59.619 -179.8749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.0795219999998 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0.000000 2.761587 4.140737 3.834861 3.091550 3.433947 1.490628 5.756740 4.083066 4.770602 0.000000 4.635741 2.806245 2.902853 5.621420 3.773935 5.358004 1.484615 4.960649 4.077833 6.268879 0.000000 2.764070 4.106450 3.271868 4.123499 3.614373 1.480870 5.175441 3.209567 5.442328 2.519765 5.070775 0.000000 5.679960 2.757556 4.027155 6.107728 3.625184 6.404802 1.478086 6.583780 3.184229 6.824761 2.512745 6.454712 0.000000 2.792876 4.659221 2.927014 3.720535 5.651331 4.082550 4.990413 1.476223 5.360321 5.422457 4.631602 4.407864 6.408891 0.000000 2.756140 5.687447 4.035600 3.601875 6.119184 3.195624 6.585888 1.478518 6.404855 4.409652 6.390933 3.686200 8.037004 2.491486 0.000000 4.120563 2.773567 3.294012 3.614331 4.118998 5.451976 3.222809 5.203031 1.478239 5.741128 4.398362 6.294776 3.670375 5.082401 6.465028 0.000000 4.164685 2.757819 3.846831 3.470087 3.074337 4.793147 4.070729 5.784294 1.480523 4.428204 5.420001 5.755638 4.387586 6.273595 6.842076 2.498088 0.000000 3.996179 5.657706 5.250359 4.287263 4.823670 2.511485 7.236543 4.968986 6.290151 1.539819 7.641066 3.161820 8.308797 6.416674 4.865002 7.236947 5.826890 0.000000 5.389665 3.946131 3.733201 6.264075 5.172683 6.409364 2.512771 5.377427 4.839347 7.440647 1.542543 6.215107 3.230548 4.620309 6.790367 4.688086 6.294240 8.819620 0.000000 3.304224 3.757658 3.893652 3.693111 2.691253 2.127383 5.352204 4.742412 4.485226 1.109332 5.953048 2.716129 6.268461 5.968434 5.284894 5.668990 4.110701 2.198129 7.261674 0.000000 2.699744 4.126855 3.890524 2.423177 3.672520 2.102192 5.824441 4.188188 4.348958 1.104648 6.517230 3.422614 6.835059 5.441523 4.535792 5.198998 3.811864 2.178913 7.582003 1.786267 0.000000 5.483795 3.458546 3.803133 6.535362 4.062752 5.950590 2.126063 5.833009 4.809108 6.787073 1.111266 5.449262 2.660777 5.591133 7.211931 5.298624 6.063850 8.094925 2.188475 6.335651 7.150344 0.000000 3.889042 2.766833 2.312942 5.092524 3.581138 4.503648 2.110489 4.056333 4.251384 5.561714 1.102239 4.112118 3.410803 3.864823 5.434739 4.643357 5.485607 6.852348 2.172536 5.358008 5.906860 1.785994 0.000000 3.641387 5.164290 4.359921 4.879558 4.507952 2.123435 6.253141 3.912796 6.452817 2.811041 6.104823 1.104373 7.499993 5.189848 4.010611 7.333024 6.630021 2.872544 7.245840 3.093502 3.824636 6.405796 5.128093 0.000000 3.278562 3.671658 3.291954 4.560233 2.896038 2.141819 4.666545 3.990581 5.142612 2.784693 4.623799 1.108840 5.810059 5.025264 4.691198 6.169835 5.475286 3.585393 5.942915 2.515763 3.706795 4.833245 3.786685 1.805338 0.000000 2.794011 4.256450 3.089258 4.344894 4.116818 2.122405 5.033537 2.670142 5.672373 3.453411 4.655733 1.102693 6.407699 3.672889 3.235745 6.332647 6.224366 4.128546 5.625550 3.720334 4.211876 5.081618 3.597781 1.788249 1.803594 0.000000 5.764516 2.775704 4.287502 5.917008 3.565618 6.501984 2.122688 6.881041 2.637842 6.713583 3.447765 6.756323 1.102619 6.811503 8.299068 3.210092 3.649971 8.212208 4.150286 6.131411 6.583712 3.700945 4.215305 7.790669 6.125198 6.849627 0.000000 6.336028 3.628672 4.635911 6.736830 4.675792 7.232069 2.122575 7.056867 3.869864 7.758692 2.772374 7.281731 1.105396 6.655825 8.533081 3.968656 5.159116 9.258457 2.935861 7.275551 7.726760 2.939753 3.811798 8.347708 6.706621 7.109851 1.786341 0.000000 6.271854 3.307923 4.637691 6.834626 3.737575 6.743877 2.154356 7.182803 3.990467 7.106551 2.828480 6.598012 1.110278 7.105691 8.607335 4.691018 5.024900 8.519242 3.745586 6.422070 7.251272 2.524517 3.696224 7.577302 5.809394 6.599867 1.799581 1.798903 0.000000 3.664860 5.446382 3.718530 4.749025 6.354040 4.673146 5.592176 2.110008 6.321751 6.105876 4.955453 4.702490 7.014026 1.106694 2.739114 6.080567 7.285089 6.969895 4.831736 6.645610 6.267183 5.805123 4.123673 5.368004 5.352117 3.786167 7.543269 7.206168 7.623700 0.000000 2.847768 3.909333 2.312139 3.777931 5.076963 4.240552 3.997223 2.117086 4.647173 5.521513 3.634948 4.500186 5.384243 1.100337 3.427640 4.346511 5.739457 6.699866 3.565971 5.881836 5.532984 4.645889 2.998978 5.429423 4.887014 3.802056 5.835970 5.576800 6.107625 1.792416 0.000000 3.317993 5.274749 3.638472 3.800592 6.373343 4.764846 5.635704 2.158199 5.658435 5.979895 5.423714 5.314875 6.978746 1.111139 2.800437 5.130887 6.505353 6.946393 5.234129 6.612072 5.817132 6.447289 4.783744 6.060307 5.974948 4.670772 7.280858 7.144237 7.782054 1.797983 1.802535 0.000000 3.637111 6.359318 4.653251 4.656169 6.777986 3.910326 7.070296 2.114135 7.240125 5.213303 6.649026 4.022868 8.545648 2.744688 1.106354 7.291340 7.786229 5.551878 6.960547 6.029275 5.487451 7.397582 5.639180 4.219769 5.033943 3.356924 8.926158 8.990346 9.056644 2.526059 3.729353 3.154874 0.000000 3.284898 6.256807 4.632041 3.676635 6.817463 3.978325 7.171138 2.160022 6.715645 5.015064 7.075608 4.693060 8.587380 2.801191 1.110794 6.582151 7.088997 5.441221 7.332334 5.960104 4.920568 7.978798 6.199083 5.017062 5.677965 4.312581 8.771617 9.022135 9.256361 3.149707 3.804173 2.653161 1.799187 0.000000 2.788110 5.777124 4.298586 3.576302 5.929222 2.652313 6.883533 2.123490 6.517290 3.685403 6.796873 3.219202 8.305095 3.431089 1.102655 6.782979 6.752823 3.893873 7.404099 4.641758 3.906737 7.542402 5.816958 3.329471 4.290505 3.059997 8.500817 8.920146 8.799218 3.728637 4.233319 3.805314 1.791893 1.799913 0.000000 3.668924 3.273101 3.289917 2.886183 4.547143 5.140402 3.980448 4.670021 2.142697 5.461083 4.980931 6.154728 4.663017 4.591350 5.795198 1.108987 2.792122 6.880095 5.208672 5.599559 4.805050 5.968631 5.016315 7.141063 6.221186 6.177312 4.276783 4.965225 5.666721 5.655914 4.050686 4.468330 6.683938 5.768807 6.134899 0.000000 4.313608 2.828870 3.154354 4.148903 4.369644 5.724916 2.697046 5.108689 2.123549 6.249297 3.674299 6.373075 3.202261 4.723043 6.468907 1.102926 3.437304 7.761986 3.711382 6.171601 5.849538 4.619403 4.036083 7.454980 6.233550 6.237188 3.030911 3.277763 4.288600 5.619157 3.837717 4.824534 7.168643 6.639368 6.922688 1.803476 0.000000 5.166062 3.653046 4.384112 4.485322 4.864762 6.444789 3.954662 6.277553 2.114497 6.586524 5.213797 7.323539 4.027563 6.122352 7.500401 1.105977 2.748491 8.060775 5.412658 6.456598 5.962091 6.033463 5.597903 8.347749 7.147156 7.411225 3.350990 4.204055 5.040288 7.120483 5.386044 6.081756 8.350896 7.548183 7.803037 1.805080 1.793158 0.000000 4.314430 2.769561 4.027113 3.867531 2.478136 4.541108 4.204638 6.010222 2.117147 3.972751 5.504418 5.369993 4.493838 6.670020 7.024378 3.430710 1.102352 5.311209 6.594455 3.426620 3.529552 5.993342 5.512235 6.167637 4.950964 5.982091 3.811181 5.419518 4.905639 7.616195 6.160353 7.045070 7.931839 7.402299 6.796605 3.772615 4.234574 3.751224 0.000000 3.762507 3.289963 3.903223 2.722006 3.622740 4.453370 4.744019 5.375104 2.144424 4.035112 5.968496 5.630683 5.281297 5.963994 6.269691 2.765430 1.108210 5.348397 6.769894 3.979973 3.211369 6.716488 5.872949 6.438280 5.554816 6.113500 4.631993 6.005288 5.974044 7.019221 5.603014 6.077711 7.284197 6.396594 6.142704 2.599771 3.777110 3.105875 1.801198 0.000000 5.221318 3.623326 4.824593 4.405842 3.969458 5.894199 4.659518 6.797818 2.114903 5.462263 6.094250 6.851693 4.664279 7.183155 7.860874 2.779327 1.105976 6.804256 6.862545 5.106114 4.793086 6.696314 6.310884 7.720803 6.529163 7.314587 3.740581 5.329936 5.310556 8.210982 6.599242 7.332262 8.817593 8.038222 7.801062 3.199065 3.757465 2.569360 1.797268 1.809317 0.000000 4.042540 6.216673 5.546976 4.232051 5.606901 2.773892 7.777135 4.752579 6.764429 2.190035 8.119141 3.564265 8.939003 6.218583 4.350258 7.532209 6.339073 1.104421 9.170257 3.115603 2.529434 8.668287 7.271850 3.216197 4.242952 4.345944 8.858130 9.826704 9.243192 6.741927 6.669043 6.632470 5.043013 4.791610 3.307307 7.024881 8.048260 8.376609 5.981924 5.707159 7.317180 0.000000 4.503109 6.016012 5.588563 5.097600 5.051245 2.820534 7.470632 5.280102 6.889431 2.207388 7.714538 2.917661 8.553292 6.720570 5.150265 7.902653 6.553696 1.105125 8.949970 2.568496 3.112605 8.048621 6.873371 2.308617 3.280162 3.899483 8.565671 9.517435 8.645714 7.129582 7.000504 7.374861 5.649774 5.876545 4.166965 7.627792 8.326436 8.773289 5.948968 6.200792 7.555616 1.792163 0.000000 4.821766 6.170387 6.011018 4.846896 5.206525 3.459339 7.815919 5.951878 6.615451 2.176614 8.366047 4.146944 8.760573 7.377052 5.873031 7.631337 5.919853 1.105760 9.593344 2.530054 2.508408 8.788115 7.660753 3.871874 4.394567 5.162556 8.546899 9.751207 8.942087 7.993691 7.609887 7.852207 6.609351 6.358492 4.905397 7.302940 8.268496 8.349154 5.319691 5.438016 6.793499 1.792271 1.782432 0.000000 4.905526 3.904005 3.396460 5.642563 5.313193 6.157442 2.783364 4.793209 4.562071 7.225671 2.185631 6.171720 3.676830 3.875096 6.191697 4.142994 6.014636 8.613171 1.104205 7.188990 7.247153 3.104696 2.511204 7.219153 6.068321 5.558321 4.398442 3.395284 4.414185 4.193935 2.807260 4.330949 6.421651 6.602312 6.893983 4.494500 3.131427 4.908311 6.464566 6.345942 6.591220 8.853292 8.848958 9.401907 0.000000 6.261068 4.434590 4.557824 6.979378 5.673804 7.309063 2.801333 6.381296 5.084052 8.232543 2.206834 7.166189 2.990560 5.602312 7.813845 4.848779 6.548727 9.660831 1.105030 7.973074 8.312378 2.566294 3.105514 8.212411 6.807302 6.648471 3.901638 2.348598 3.501342 5.862238 4.525115 6.114879 8.027718 8.305730 8.421353 5.521804 3.828554 5.376277 6.890011 7.136014 6.957854 10.059195 9.824013 10.370332 1.790181 0.000000 5.922423 4.815209 4.377230 6.961308 5.906575 6.836698 3.463801 5.632418 5.859502 7.986384 2.186495 6.454401 4.189460 4.790832 6.949438 5.730204 7.292042 9.274956 1.106251 7.847197 8.230792 2.515301 2.514796 7.409863 6.230088 5.727490 5.173546 3.885647 4.527462 4.745266 3.851340 5.468199 6.943376 7.542376 7.611388 6.166030 4.756521 6.489499 7.537723 7.722902 7.914030 9.588771 9.303530 10.118179 1.794232 1.785268 0.000000 0.4052360 0.2405977 0.2039459 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= 255 255 255 255 255 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 76726 LenC2= 14398 LenP2D= 42888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.54D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 255 255 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1522.87169874617 -1522.70072336112 0.170975385047 -1523.31529104173 -0.614567680610 -1523.48897220610 -0.173681164370 -1523.67990491837 -0.190932712266 -1523.68507733068 -0.005172412312 -1523.68657484484 -0.001497514159 -1523.68669461635 -0.000119771509 -1523.68670159890 -0.000006982552 -1523.68677465441 -0.000073055508 -1523.68677365297 0.000001001434 -1523.68677590041 -0.000002247432 -1523.68677627607 -0.000000375660 -1523.68677629282 -0.000000016753 -1523.68677629373 -0.000000000914 -1523.68677629417 -0.000000000437 -1523.68677629418 -0.000000000014 -1523.68677629416 0.000000000020 -1523.68677629 18 1.519562837079e+03 -7.919483875503e+03 2.709634969663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69646957e-01 1.01347285e+00 1.64260241e-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 15 15 8 8 8 7 7 7 7 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 1 1 1 1 1 1 0.027229858 0.017714885 0.030698543 -0.035121325 0.001292414 -0.026583813 -0.020224793 0.053508578 0.010887318 0.010586831 -0.040366348 -0.080305812 0.025246871 -0.061943989 0.062463640 0.012438864 -0.010038218 0.027150786 -0.029753853 0.021087569 -0.000318540 0.009538828 0.039597516 0.012024669 -0.006039185 -0.013127332 -0.035410798 0.013373618 -0.011962761 -0.015244435 0.011332247 0.016848620 -0.002283680 -0.002417137 0.020230815 0.010468276 -0.003817938 -0.015840421 -0.016634448 -0.017876165 -0.001233645 -0.001323715 0.011028125 -0.005846510 0.010428531 -0.013155404 0.014583809 -0.004176009 0.001438625 -0.021081232 0.010947852 0.004722232 -0.007017996 0.003777318 -0.004918673 0.007145968 0.006081293 -0.010555871 -0.002282574 0.005497377 -0.000109567 0.000988356 -0.007874703 -0.001807577 -0.006108132 0.008954221 0.007049968 0.001180807 -0.001105435 0.005732196 -0.004051437 0.000650985 -0.006577135 -0.007106217 0.003208613 -0.002005852 0.006954072 -0.002023436 0.002814719 -0.004984010 -0.004411429 -0.001162811 0.006991846 0.001291975 -0.003022208 -0.003336458 0.009711120 0.003229787 0.003373063 0.004303445 -0.006474819 -0.000877268 -0.000919433 0.003973673 0.000232619 -0.010098359 -0.004058579 0.006084593 -0.000633816 0.007669361 -0.000989811 -0.008550407 0.001467977 -0.005152154 0.003457220 0.010797334 0.002510924 -0.003754449 -0.004607726 0.004913413 0.002948856 -0.001013679 -0.006686218 -0.002293838 -0.000386866 -0.003694529 0.006148795 0.010335975 0.005669241 -0.004881974 -0.005298502 0.000914254 -0.004854988 0.004111212 0.004246062 -0.001480168 -0.000212636 0.000664669 0.006192010 0.000734673 -0.006577565 -0.001335918 0.000579515 0.000598253 -0.005856732 -0.005710570 -0.001958413 0.000112724 0.000896376 0.004930894 0.004950771 0.080305812 0.015816399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1523.75425040182 -1523.75425940430 -0.000009002480 -1523.75425807010 0.000001334202 -1523.75425958201 -0.000001511914 -1523.75425961736 -0.000000035343 -1523.75425961979 -0.000000002437 -1523.75425962072 -0.000000000923 -1523.75425962085 -0.000000000133 -1523.75425962083 0.000000000023 -1523.75425962 9 1.517365597786e+03 -7.799947598143e+03 2.651707894708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 -76.486263 -76.485766 -18.778301 -18.723212 -18.722877 -14.014269 -14.012600 -14.011935 -14.010741 -9.928980 -9.923885 -9.923214 -9.921122 -9.915551 -9.914668 -9.913676 -9.908365 -9.887601 -9.879301 -6.455584 -6.455212 -4.672906 -4.672509 -4.671398 -4.671068 -4.670736 -4.670323 -0.937665 -0.886214 -0.856587 -0.833420 -0.832163 -0.824251 -0.822858 -0.683040 -0.674501 -0.649925 -0.642611 -0.637872 -0.622659 -0.602119 -0.597594 -0.549087 -0.542042 -0.513001 -0.482244 -0.458371 -0.454182 -0.444344 -0.419685 -0.414543 -0.412331 -0.408402 -0.405692 -0.398169 -0.394174 -0.388076 -0.379563 -0.370022 -0.364378 -0.354162 -0.352313 -0.351557 -0.346930 -0.344735 -0.341976 -0.337413 -0.333706 -0.329164 -0.326775 -0.323478 -0.321440 -0.319052 -0.307983 -0.301627 -0.291229 -0.274273 -0.235800 -0.235382 -0.227528 -0.221615 -0.193769 -0.193566 -0.190259 -0.186062 -0.038905 0.006282 0.024338 0.043458 0.049424 0.060922 0.074425 0.078937 0.082173 0.092162 0.095201 0.100255 0.103890 0.105109 0.106882 0.110881 0.119530 0.121884 0.129218 0.129651 0.133253 0.145624 0.147530 0.148820 0.153026 0.155427 0.162430 0.164140 0.169218 0.173744 0.177987 0.184239 0.186504 0.187169 0.188852 0.195336 0.199583 0.203880 0.205595 0.208445 0.210227 0.212656 0.213713 0.218103 0.223490 0.226305 0.235635 0.244459 0.253190 0.255051 0.262248 0.270583 0.277977 0.291366 0.300091 0.301959 0.306596 0.324897 0.329365 0.341324 0.343198 0.346069 0.351643 0.354105 0.359343 0.367458 0.372538 0.377815 0.383157 0.393790 0.398417 0.401573 0.417939 0.424915 0.442320 0.460661 0.503032 0.516866 0.538523 0.540980 0.550481 0.564416 0.570369 0.581844 0.595554 0.616382 0.638208 0.649688 0.656726 0.672028 0.682427 0.708315 0.734685 0.749333 0.766455 0.792647 0.802284 0.810928 0.831138 0.844185 0.854980 0.864185 0.880059 0.894018 0.903037 0.913418 0.921806 0.929898 0.941663 0.953277 0.976754 0.980135 1.005982 1.020226 1.026003 1.035737 1.042101 1.046730 1.049943 1.068556 1.074953 1.081940 1.088025 1.095179 1.104661 1.116839 1.118132 1.125060 1.134052 1.150640 1.157842 1.170663 1.171997 1.182298 1.187202 1.197524 1.209267 1.228826 1.231128 1.247805 1.280865 1.312895 1.329995 1.337505 1.358888 1.383277 1.465354 1.542908 1.672517 1.706686 4.714802 4.730381 4.750899 4.751628 4.793382 4.840443 6.247053 6.343327 22.502268 22.517145 22.520665 22.534851 22.567153 22.579821 22.588252 22.595190 22.635827 22.654825 31.463019 31.476632 31.492072 31.520229 41.484903 41.533921 41.562691 166.605293 166.717598 106.133526 106.133467 29.117689 29.118984 29.118965 22.048861 22.048498 22.048752 22.048386 15.959791 15.958379 15.958326 15.958288 15.957987 15.959183 15.957834 15.958082 15.957325 15.957142 15.609107 15.608915 14.675100 14.674914 14.672688 14.672578 14.676470 14.676144 2.427407 2.318638 2.680977 2.253640 2.103324 1.894176 1.981655 1.456779 1.464158 1.463861 1.567866 1.663698 1.686019 1.537286 1.598667 1.569226 1.580742 1.759811 1.629481 1.451299 1.384671 1.358654 1.159069 1.360029 1.339259 1.206852 1.279652 1.217668 1.120097 1.273561 1.304897 1.258259 1.457981 1.283869 1.112682 1.320665 1.242222 1.178700 1.229482 1.483367 1.333720 1.368192 1.342505 1.314943 1.336308 1.411050 1.824869 1.293468 1.225000 2.113164 2.083528 2.031342 2.209485 2.225171 1.704575 1.863877 1.751170 1.924702 3.233062 3.169274 2.418401 2.645631 2.297546 1.940902 1.572560 1.819874 1.513241 1.185339 1.338304 1.285376 1.314113 1.308190 1.219068 1.327563 1.233371 1.310636 1.211327 1.247088 1.330346 1.140517 1.103931 1.007264 1.153588 1.216184 1.101535 1.123687 1.027554 1.297780 1.225180 1.296103 1.314873 1.346010 1.132877 1.390858 1.395459 1.472628 1.381026 1.495501 1.389232 1.343249 1.375206 1.259750 1.417345 1.380424 1.596022 1.388629 1.341348 1.480382 1.351768 1.241371 1.454471 1.498335 1.383208 1.342623 1.333830 1.392551 1.378895 1.585024 2.401264 1.630392 2.097558 1.967164 1.961183 2.197562 1.742893 2.104272 2.722192 2.577617 2.297933 2.959026 1.875468 1.518707 2.351054 2.451482 2.330905 2.238896 2.387521 2.334094 2.506395 2.316449 2.487508 2.469507 2.612433 2.484702 2.395062 2.356147 2.298544 2.456820 2.345456 2.340320 2.384924 2.603699 2.541102 2.729096 2.742364 2.802392 2.721083 2.786293 2.775320 2.878790 2.875758 2.789655 2.942512 3.010293 3.079928 3.025888 3.014334 2.969418 2.856377 3.003097 2.904053 2.867778 2.647607 2.770218 2.700130 2.730087 2.686669 2.673075 2.806698 2.702286 2.696308 2.739743 2.600936 2.639027 2.718941 2.630041 2.655708 2.644906 2.775058 2.737953 2.738151 2.695883 2.873288 2.725348 2.821864 2.704559 2.890282 2.664793 2.910682 3.685017 3.284194 3.695680 2.954521 3.313814 4.019303 4.777592 5.183722 5.167735 11.491900 11.485047 11.483727 11.503319 11.506731 11.518872 25.466740 25.499383 57.401967 57.398250 57.391136 57.391432 57.396758 57.396757 57.396809 57.396406 57.381342 57.381850 80.072099 80.071767 80.075185 80.073636 105.850426 105.846333 105.843455 431.425999 431.549992 1.517365597786D+03 PT7440S 2017-08-29T10:00:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 P P O O O N N N N 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 H H H H H H 1.455258 1.467976 -0.829012 -0.620196 -0.618124 -0.482381 -0.473843 -0.455527 -0.462788 -0.299734 -0.289253 -0.646754 -0.624704 -0.595021 -0.606837 -0.618779 -0.621893 -0.719586 -0.713954 0.263229 0.241649 0.225290 0.246839 0.240722 0.267605 0.248134 0.256361 0.244782 0.232477 0.227521 0.250003 0.238486 0.226191 0.234444 0.265122 0.272084 0.247155 0.221973 0.251707 0.275361 0.219185 0.224898 0.229780 0.222116 0.232287 0.227986 0.221764 0.00000 -14.01427 -14.01260 -14.01193 -14.01074 -9.92898 -9.92389 -9.92321 -9.92112 -9.91555 -9.91467 -9.91368 -9.90837 -9.88760 -9.87930 -6.45558 -6.45521 -4.67291 -4.67251 -4.67140 -4.67107 -4.67074 -4.67032 -0.93766 -0.88621 -0.85659 -0.83342 -0.83216 -0.82425 -0.82286 -0.68304 -0.67450 -0.64993 -0.64261 -0.63787 -0.62266 -0.60212 -0.59759 -0.54909 -0.54204 -0.51300 -0.48224 -0.45837 -0.45418 -0.44434 -0.41969 -0.41454 -0.41233 -0.40840 -0.40569 -0.39817 -0.39417 -0.38808 -0.37956 -0.37002 -0.36438 -0.35416 -0.35231 -0.35156 -0.34693 -0.34473 -0.34198 -0.33741 -0.33371 -0.32916 -0.32677 -0.32348 -0.32144 -0.31905 -0.30798 -0.30163 -0.29123 -0.27427 -0.23580 -0.23538 -0.22753 -0.22162 -0.19377 -0.19357 -0.19026 -0.18606 -0.03890 0.00628 0.02434 0.04346 0.04942 0.06092 0.07443 0.07894 0.08217 0.09216 0.09520 0.10025 0.10389 0.10511 0.10688 0.11088 0.11953 0.12188 0.12922 0.12965 0.13325 0.14562 0.14753 0.14882 0.15303 0.15543 0.16243 0.16414 0.16922 0.17374 0.17799 0.18424 0.18650 0.18717 0.18885 0.19534 0.19958 0.20388 0.20559 0.20845 0.21023 0.21266 0.21371 0.21810 0.22349 0.22631 0.23563 0.24446 0.25319 0.25505 0.26225 0.27058 0.27798 0.29137 0.30009 0.30196 0.30660 0.32490 0.32937 0.34132 0.34320 0.34607 0.35164 0.35411 0.35934 0.36746 0.37254 0.37782 0.38316 0.39379 0.39842 0.40157 0.41794 0.42491 0.44232 0.46066 0.50303 0.51687 0.53852 0.54098 0.55048 0.56442 0.57037 0.58184 0.59555 0.61638 0.63821 0.64969 0.65673 0.67203 0.68243 0.70831 0.73469 0.74933 0.76645 0.79265 0.80228 0.81093 0.83114 0.84419 0.85498 0.86419 0.88006 0.89402 0.90304 0.91342 0.92181 0.92990 0.94166 0.95328 0.97675 0.98013 1.00598 1.02023 1.02600 1.03574 1.04210 1.04673 1.04994 1.06856 1.07495 1.08194 1.08803 1.09518 1.10466 1.11684 1.11813 1.12506 1.13405 1.15064 1.15784 1.17066 1.17200 1.18230 1.18720 1.19752 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|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 0.74222 1.22736 0.95377 1.02730 1.02558 0.21642 1.82673 1.83062 1.83205 0.16668 0.16537 0.16458 0.51547 0.57214 0.59083 0.31829 0.24381 0.18361 0.74221 1.22737 0.95366 1.02752 1.02476 0.21046 1.82924 1.82866 1.83154 0.16585 0.16568 0.16515 0.55055 0.54685 0.58064 0.30648 0.19797 0.24287 1.13247 0.85937 0.92618 1.00248 1.00843 1.11944 1.26040 0.41391 0.49817 0.55475 1.13269 0.85909 0.95944 1.01263 1.17931 1.14507 0.99508 0.49018 0.46265 0.38656 1.13269 0.85909 0.95949 1.01226 1.15393 1.06881 1.09698 0.47291 0.42131 0.44331 1.15931 0.83108 0.80757 0.81836 1.14433 0.97609 0.91821 0.45010 0.20661 0.16983 1.15925 0.83118 0.80234 0.80259 0.90376 0.98170 1.16930 0.18653 0.25035 0.43511 1.15926 0.83117 0.80648 0.78828 0.92409 0.90425 1.22383 0.14856 0.19554 0.50523 1.15928 0.83113 0.80849 0.79342 1.16629 0.96227 0.91842 0.45036 0.17870 0.19449 1.17433 0.81428 0.73322 0.62431 0.90294 0.75391 0.96852 0.08853 0.04872 0.17885 1.17435 0.81430 0.73498 0.61043 0.96591 0.79336 0.86027 0.15773 0.04063 0.10773 1.17427 0.81437 0.73394 0.69711 0.95281 0.95079 0.77623 0.20414 0.20905 0.07900 1.17428 0.81440 0.73384 0.68705 0.80049 0.91953 0.95527 0.09522 0.18141 0.21645 1.17428 0.81439 0.73330 0.69313 0.90255 0.84223 0.92980 0.17515 0.12489 0.19010 1.17429 0.81439 0.73416 0.68312 0.77162 0.95063 0.95044 0.07768 0.20181 0.20980 1.17428 0.81438 0.73470 0.69080 0.95292 0.88819 0.83562 0.20974 0.16234 0.11597 1.17428 0.81440 0.73328 0.69889 0.91695 0.80490 0.95532 0.18017 0.10739 0.20152 1.17425 0.81436 0.72594 0.67755 0.87184 0.91791 0.91577 0.13631 0.22266 0.21584 1.17427 0.81437 0.72784 0.67089 0.91335 0.87830 0.91039 0.21611 0.14852 0.20560 0.50972 0.24628 0.51045 0.24060 0.51409 0.28131 0.51220 0.24026 0.51272 0.26614 0.50714 0.23758 0.50956 0.24628 0.50854 0.24022 0.51241 0.26397 0.51076 0.26119 0.51115 0.26808 0.50840 0.21829 0.51096 0.26860 0.51108 0.26498 0.51046 0.26228 0.50873 0.23915 0.50701 0.23481 0.51003 0.24680 0.51129 0.27112 0.50696 0.23202 0.50711 0.23646 0.51178 0.27495 0.50948 0.27066 0.51230 0.27507 0.50871 0.27412 0.50947 0.26656 0.51191 0.27580 0.50890 0.27779 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 P P O O O N N N N 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 H H H H H H 1.397195 1.402538 -0.775599 -0.622695 -0.620785 -0.481503 -0.522120 -0.486676 -0.462853 -0.287602 -0.259696 -0.591724 -0.577942 -0.579819 -0.567931 -0.578932 -0.587087 -0.672433 -0.659640 0.244007 0.248946 0.204592 0.247538 0.221135 0.255286 0.244161 0.251246 0.223626 0.228055 0.220769 0.273310 0.220432 0.223945 0.227252 0.252112 0.258182 0.243170 0.217592 0.261020 0.256435 0.213265 0.219857 0.212633 0.217168 0.223972 0.212291 0.213310 0.00000 -4.67245889e-01 1.16574481e+00 2.17662541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1876 2.9630 0.5532 3.2398 -119.4158 -127.9425 -135.2148 1.3823 7.6579 4.5549 8.1086 -0.4181 -7.6904 1.3823 7.6579 4.5549 -25.9353 36.3097 -0.3318 18.9987 13.3305 13.3803 -13.9930 11.1391 -19.7491 -15.7777 -4467.5589 -2308.0306 -1351.9627 55.3190 -172.4231 27.4079 -5.1841 -103.1333 -32.0612 -1125.6328 -990.7852 -618.6884 -18.6301 -45.3831 14.2076 0 -1523.7542596 6.449E-9 2.453E-5 6.0285131,-0.310873,-5.7176401,1.0276864,5.6934951,3.3864623 C01 [X(C10H28N4O3P2)] -0.4672459 1.1657448 0.2176625 @ 0.000031319 -0.000046497 0.000022322 0.000047830 -0.000095934 -0.000055185 0.000006664 0.000036907 0.000006571 0.000018064 0.000019980 -0.000019731 -0.000011966 -0.000001672 -0.000017979 -0.000064259 0.000007019 -0.000002167 -0.000078425 0.000020797 0.000053225 0.000036728 0.000054556 0.000039833 0.000027952 0.000042241 -0.000004766 -0.000023692 0.000013244 0.000010105 0.000007243 -0.000024205 0.000021685 0.000054526 -0.000014441 -0.000069161 -0.000005352 -0.000008904 -0.000010897 -0.000028144 0.000018426 0.000004826 -0.000023984 0.000007682 0.000026725 -0.000003794 -0.000024488 0.000022081 0.000004319 0.000026973 -0.000011660 0.000018915 -0.000002538 -0.000026010 -0.000020023 -0.000007244 0.000013817 0.000019104 0.000003989 -0.000035530 0.000015665 0.000011510 -0.000001955 0.000003702 -0.000026089 -0.000020771 -0.000011372 -0.000013693 0.000007008 -0.000022766 -0.000020839 0.000006332 -0.000003240 -0.000010572 0.000008847 -0.000008529 -0.000032552 0.000014226 0.000006018 0.000002935 -0.000010317 0.000001481 -0.000019308 -0.000003868 0.000005099 -0.000019550 -0.000028387 -0.000004851 0.000001862 0.000023939 0.000010419 0.000002274 0.000031678 -0.000011723 0.000010909 0.000045920 -0.000004454 -0.000000196 0.000016473 -0.000003902 0.000010621 0.000034050 -0.000007111 0.000014115 0.000006995 -0.000014069 0.000026633 -0.000000141 0.000009216 0.000008998 -0.000003296 0.000013585 0.000029613 -0.000014565 -0.000002852 0.000015254 -0.000040916 -0.000010016 0.000009488 -0.000016881 0.000022337 0.000016253 -0.000039023 -0.000000691 -0.000004890 -0.000008971 -0.000000659 -0.000014687 -0.000027573 0.000006846 0.000011816 -0.000019119 -0.000006025 0.000003419 0.000026979 0.000008958 -0.000013864 0.000028976 -0.000004090 -0.000025350 0.000016255 286.0795219999998 AuxInfo=1/0/N:18,19,14,15,16,17,12,13,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:15.1,16.1,18.4,19.4/rA:47P4P4OO1O1NNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s2;s1;s2;s6;s7;s6;s7;s8;s8;s9;s9;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000114074 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C10H28N4O3P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.0795219999998 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,12,13,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:15.1,16.1,18.4,19.4/rA:47P4P4OO1O1NNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s2;s1;s2;s6;s7;s6;s7;s8;s8;s9;s9;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10002.inp" -scrdir="/scratch/" chk=000114074-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 000114074 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 31 31 16 16 16 14 14 14 14 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 1 1 1 1 1 1 30.9737634 30.9737634 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 2 2 2 2 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 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 (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| 0.000570 0.000115 0.091608 0.025072 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.645129e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2107.1198447540 262 592 262 85 85 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 47 47 47 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 0 286.0795219999998 AuxInfo=1/0/N:18,19,14,15,16,17,12,13,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:15.1,16.1,18.4,19.4/rA:47P4P4OO1O1NNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s2;s1;s2;s6;s7;s6;s7;s8;s8;s9;s9;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.087762 0.000000 1.771714 1.772821 0.000000 1.602601 3.562089 2.783708 0.000000 3.560607 1.602338 2.786221 4.110149 0.000000 1.732885 3.741616 2.874380 2.775982 3.436301 0.000000 4.336320 1.735874 2.615323 4.969214 2.918822 5.131727 0.000000 1.739067 4.345730 2.624259 2.912626 4.979266 2.729416 5.130065 0.000000 3.744674 1.730839 2.878029 3.440799 2.763504 4.682159 2.726678 5.142659 0.000000 2.761588 4.140737 3.834861 3.091550 3.433947 1.490628 5.756739 4.083066 4.770602 0.000000 4.635741 2.806246 2.902853 5.621421 3.773935 5.358004 1.484615 4.960649 4.077833 6.268879 0.000000 2.764071 4.106451 3.271869 4.123500 3.614373 1.480869 5.175441 3.209567 5.442327 2.519765 5.070775 0.000000 5.679961 2.757556 4.027155 6.107728 3.625184 6.404802 1.478086 6.583779 3.184230 6.824761 2.512745 6.454712 0.000000 2.792876 4.659221 2.927014 3.720536 5.651331 4.082550 4.990412 1.476224 5.360321 5.422458 4.631602 4.407864 6.408891 0.000000 2.756140 5.687447 4.035601 3.601875 6.119184 3.195624 6.585888 1.478518 6.404855 4.409652 6.390933 3.686199 8.037004 2.491487 0.000000 4.120563 2.773567 3.294012 3.614330 4.118999 5.451976 3.222810 5.203031 1.478239 5.741128 4.398362 6.294776 3.670375 5.082401 6.465028 0.000000 4.164685 2.757819 3.846831 3.470086 3.074337 4.793147 4.070729 5.784294 1.480523 4.428204 5.420002 5.755638 4.387586 6.273596 6.842076 2.498088 0.000000 3.996179 5.657705 5.250359 4.287263 4.823670 2.511485 7.236543 4.968986 6.290151 1.539818 7.641066 3.161820 8.308797 6.416674 4.865001 7.236947 5.826889 0.000000 5.389665 3.946131 3.733200 6.264075 5.172682 6.409363 2.512770 5.377426 4.839346 7.440646 1.542543 6.215107 3.230547 4.620308 6.790367 4.688086 6.294240 8.819619 0.000000 3.304224 3.757658 3.893653 3.693112 2.691253 2.127383 5.352204 4.742412 4.485225 1.109332 5.953048 2.716130 6.268461 5.968435 5.284895 5.668991 4.110701 2.198130 7.261674 0.000000 2.699743 4.126854 3.890524 2.423176 3.672521 2.102192 5.824440 4.188188 4.348957 1.104648 6.517230 3.422614 6.835059 5.441523 4.535791 5.198998 3.811864 2.178914 7.582003 1.786268 0.000000 5.483795 3.458546 3.803132 6.535362 4.062751 5.950590 2.126062 5.833009 4.809107 6.787073 1.111266 5.449262 2.660776 5.591133 7.211931 5.298624 6.063850 8.094925 2.188475 6.335650 7.150344 0.000000 3.889043 2.766834 2.312942 5.092524 3.581137 4.503647 2.110488 4.056333 4.251384 5.561714 1.102238 4.112118 3.410802 3.864823 5.434739 4.643357 5.485607 6.852348 2.172536 5.358008 5.906860 1.785994 0.000000 3.641388 5.164290 4.359922 4.879559 4.507952 2.123436 6.253141 3.912796 6.452817 2.811042 6.104823 1.104373 7.499993 5.189848 4.010611 7.333025 6.630021 2.872543 7.245840 3.093503 3.824636 6.405796 5.128093 0.000000 3.278563 3.671658 3.291955 4.560233 2.896038 2.141819 4.666545 3.990580 5.142612 2.784693 4.623799 1.108840 5.810059 5.025264 4.691198 6.169835 5.475286 3.585392 5.942915 2.515762 3.706795 4.833246 3.786686 1.805338 0.000000 2.794012 4.256450 3.089259 4.344895 4.116818 2.122405 5.033537 2.670142 5.672373 3.453411 4.655733 1.102693 6.407699 3.672889 3.235745 6.332648 6.224366 4.128546 5.625549 3.720335 4.211877 5.081617 3.597781 1.788250 1.803594 0.000000 5.764516 2.775705 4.287502 5.917008 3.565618 6.501984 2.122688 6.881040 2.637843 6.713583 3.447766 6.756323 1.102619 6.811503 8.299069 3.210092 3.649971 8.212208 4.150286 6.131411 6.583712 3.700945 4.215305 7.790670 6.125198 6.849628 0.000000 6.336028 3.628673 4.635910 6.736830 4.675792 7.232069 2.122575 7.056866 3.869864 7.758692 2.772375 7.281731 1.105395 6.655824 8.533081 3.968655 5.159115 9.258456 2.935862 7.275551 7.726760 2.939753 3.811798 8.347708 6.706622 7.109851 1.786340 0.000000 6.271855 3.307924 4.637691 6.834626 3.737575 6.743877 2.154356 7.182802 3.990468 7.106551 2.828481 6.598013 1.110278 7.105691 8.607335 4.691018 5.024899 8.519242 3.745586 6.422070 7.251272 2.524516 3.696224 7.577302 5.809394 6.599867 1.799581 1.798903 0.000000 3.664859 5.446382 3.718530 4.749025 6.354040 4.673146 5.592176 2.110008 6.321751 6.105876 4.955453 4.702490 7.014026 1.106694 2.739115 6.080567 7.285089 6.969894 4.831736 6.645610 6.267183 5.805123 4.123674 5.368005 5.352118 3.786167 7.543269 7.206169 7.623701 0.000000 2.847767 3.909333 2.312139 3.777931 5.076963 4.240552 3.997223 2.117086 4.647173 5.521513 3.634948 4.500186 5.384243 1.100337 3.427640 4.346512 5.739457 6.699865 3.565971 5.881837 5.532983 4.645889 2.998978 5.429423 4.887014 3.802056 5.835970 5.576800 6.107626 1.792416 0.000000 3.317992 5.274749 3.638472 3.800592 6.373343 4.764847 5.635704 2.158200 5.658434 5.979896 5.423714 5.314875 6.978746 1.111140 2.800438 5.130887 6.505353 6.946393 5.234128 6.612072 5.817132 6.447289 4.783744 6.060308 5.974948 4.670772 7.280858 7.144237 7.782054 1.797983 1.802535 0.000000 3.637110 6.359317 4.653251 4.656169 6.777986 3.910326 7.070296 2.114135 7.240124 5.213303 6.649026 4.022867 8.545647 2.744688 1.106354 7.291340 7.786228 5.551878 6.960546 6.029276 5.487450 7.397581 5.639180 4.219769 5.033943 3.356923 8.926158 8.990345 9.056643 2.526058 3.729353 3.154874 0.000000 3.284897 6.256806 4.632041 3.676635 6.817462 3.978325 7.171138 2.160022 6.715644 5.015064 7.075607 4.693059 8.587379 2.801191 1.110794 6.582151 7.088997 5.441220 7.332334 5.960105 4.920567 7.978798 6.199082 5.017061 5.677965 4.312581 8.771617 9.022134 9.256361 3.149707 3.804173 2.653161 1.799186 0.000000 2.788110 5.777124 4.298586 3.576302 5.929221 2.652313 6.883532 2.123490 6.517289 3.685404 6.796872 3.219201 8.305094 3.431089 1.102655 6.782979 6.752823 3.893872 7.404098 4.641758 3.906736 7.542402 5.816959 3.329471 4.290505 3.059998 8.500817 8.920145 8.799217 3.728637 4.233319 3.805315 1.791893 1.799913 0.000000 3.668923 3.273101 3.289916 2.886182 4.547144 5.140402 3.980448 4.670020 2.142697 5.461083 4.980931 6.154728 4.663017 4.591350 5.795198 1.108987 2.792123 6.880095 5.208672 5.599559 4.805050 5.968631 5.016315 7.141064 6.221186 6.177312 4.276783 4.965225 5.666722 5.655914 4.050687 4.468329 6.683937 5.768806 6.134899 0.000000 4.313607 2.828869 3.154353 4.148902 4.369643 5.724915 2.697046 5.108689 2.123548 6.249297 3.674299 6.373074 3.202260 4.723043 6.468907 1.102926 3.437303 7.761985 3.711382 6.171601 5.849537 4.619402 4.036083 7.454980 6.233549 6.237187 3.030911 3.277763 4.288600 5.619158 3.837718 4.824534 7.168642 6.639368 6.922687 1.803476 0.000000 5.166063 3.653046 4.384112 4.485322 4.864762 6.444789 3.954663 6.277554 2.114497 6.586524 5.213798 7.323540 4.027563 6.122353 7.500401 1.105978 2.748491 8.060775 5.412658 6.456599 5.962091 6.033463 5.597903 8.347750 7.147157 7.411226 3.350990 4.204055 5.040288 7.120484 5.386045 6.081756 8.350896 7.548183 7.803038 1.805080 1.793158 0.000000 4.314430 2.769561 4.027112 3.867531 2.478137 4.541108 4.204638 6.010222 2.117147 3.972750 5.504418 5.369993 4.493838 6.670020 7.024377 3.430710 1.102351 5.311208 6.594455 3.426620 3.529552 5.993341 5.512235 6.167637 4.950964 5.982091 3.811181 5.419517 4.905639 7.616194 6.160353 7.045070 7.931838 7.402298 6.796604 3.772615 4.234573 3.751223 0.000000 3.762507 3.289962 3.903223 2.722006 3.622740 4.453370 4.744019 5.375103 2.144424 4.035111 5.968496 5.630683 5.281297 5.963995 6.269691 2.765430 1.108210 5.348396 6.769893 3.979972 3.211368 6.716487 5.872949 6.438280 5.554816 6.113500 4.631993 6.005287 5.974044 7.019221 5.603014 6.077710 7.284197 6.396594 6.142704 2.599771 3.777110 3.105875 1.801198 0.000000 5.221318 3.623326 4.824593 4.405842 3.969459 5.894199 4.659518 6.797818 2.114903 5.462263 6.094250 6.851694 4.664279 7.183156 7.860874 2.779327 1.105976 6.804256 6.862545 5.106114 4.793087 6.696314 6.310884 7.720804 6.529164 7.314588 3.740581 5.329935 5.310556 8.210982 6.599243 7.332262 8.817593 8.038222 7.801062 3.199065 3.757464 2.569359 1.797268 1.809317 0.000000 4.042540 6.216673 5.546977 4.232052 5.606901 2.773893 7.777135 4.752579 6.764429 2.190036 8.119141 3.564265 8.939003 6.218584 4.350258 7.532209 6.339073 1.104421 9.170257 3.115604 2.529434 8.668287 7.271850 3.216198 4.242952 4.345945 8.858131 9.826704 9.243192 6.741927 6.669043 6.632471 5.043013 4.791610 3.307307 7.024881 8.048260 8.376609 5.981925 5.707159 7.317181 0.000000 4.503109 6.016012 5.588564 5.097601 5.051246 2.820534 7.470632 5.280102 6.889431 2.207388 7.714539 2.917662 8.553293 6.720571 5.150265 7.902653 6.553695 1.105125 8.949970 2.568497 3.112605 8.048622 6.873372 2.308618 3.280162 3.899483 8.565671 9.517435 8.645715 7.129582 7.000504 7.374861 5.649774 5.876545 4.166965 7.627792 8.326436 8.773290 5.948968 6.200792 7.555617 1.792163 0.000000 4.821766 6.170386 6.011018 4.846896 5.206525 3.459338 7.815918 5.951877 6.615451 2.176614 8.366047 4.146943 8.760573 7.377052 5.873030 7.631337 5.919853 1.105760 9.593343 2.530054 2.508408 8.788114 7.660752 3.871874 4.394566 5.162556 8.546900 9.751207 8.942087 7.993690 7.609886 7.852207 6.609350 6.358491 4.905396 7.302940 8.268495 8.349155 5.319691 5.438016 6.793499 1.792271 1.782431 0.000000 4.905526 3.904005 3.396460 5.642563 5.313192 6.157442 2.783364 4.793208 4.562071 7.225671 2.185631 6.171720 3.676829 3.875095 6.191697 4.142994 6.014636 8.613171 1.104205 7.188990 7.247152 3.104696 2.511204 7.219153 6.068321 5.558321 4.398441 3.395284 4.414185 4.193936 2.807260 4.330949 6.421651 6.602311 6.893982 4.494500 3.131427 4.908312 6.464566 6.345941 6.591220 8.853292 8.848958 9.401907 0.000000 6.261068 4.434590 4.557824 6.979378 5.673804 7.309063 2.801333 6.381296 5.084051 8.232543 2.206835 7.166190 2.990560 5.602311 7.813845 4.848778 6.548727 9.660831 1.105031 7.973074 8.312377 2.566294 3.105514 8.212412 6.807302 6.648471 3.901638 2.348598 3.501342 5.862238 4.525116 6.114879 8.027718 8.305729 8.421353 5.521804 3.828554 5.376278 6.890010 7.136013 6.957854 10.059196 9.824013 10.370332 1.790181 0.000000 5.922423 4.815210 4.377229 6.961308 5.906575 6.836697 3.463801 5.632418 5.859502 7.986384 2.186495 6.454402 4.189460 4.790832 6.949438 5.730204 7.292042 9.274955 1.106251 7.847198 8.230791 2.515301 2.514796 7.409863 6.230089 5.727490 5.173547 3.885648 4.527462 4.745266 3.851340 5.468199 6.943375 7.542375 7.611388 6.166030 4.756521 6.489499 7.537722 7.722902 7.914030 9.588772 9.303530 10.118179 1.794232 1.785268 0.000000 C10H28N4O3P2 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 0 286.0795219999998 AuxInfo=1/0/N:18,19,14,15,16,17,12,13,10,11,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:15.1,16.1,18.4,19.4/rA:47P4P4OO1O1NNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s2;s1;s2;s6;s7;s6;s7;s8;s8;s9;s9;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4052360 0.2405977 0.2039459 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= 15931 NPrTT= 76726 LenC2= 14398 LenP2D= 42888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.54D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 255 255 255 255 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1522.93494201804 -1522.38152983402 0.553412184027 -1523.08696731292 -0.705437478899 -1521.97927786265 1.107689450265 -1523.73116652269 -1.751888660036 -1523.74877622784 -0.017609705158 -1523.75384980970 -0.005073581857 -1523.75389887617 -0.000049066475 -1523.75400376635 -0.000104890180 -1523.75401201878 -0.000008252423 -1523.75406986127 -0.000057842495 -1523.75406410496 0.000005756312 -1523.75407189543 -0.000007790474 -1523.75407186394 0.000000031494 -1523.75407196928 -0.000000105339 -1523.75407197163 -0.000000002355 -1523.75407197246 -0.000000000826 -1523.75407197268 -0.000000000224 -1523.75407197272 -0.000000000035 -1523.75407197 19 1.517366574017e+03 -7.799948868690e+03 2.651708377947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631094. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 2.21D+02 3.92D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 7.06D+01 1.60D+00. 141 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.50D-01 6.33D-02. 141 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 3.82D-05 4.94D-04. 64 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.75D-09 3.17D-06. 8 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.35D-13 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 636 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.405 4.447 198.055 5.617 -2.580 171.943 308.373 13.161 331.339 17.207 -8.514 318.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4972.300S 2017-08-29T10:21:13.000+02:00 -76.48624 -76.48576 -18.77828 -18.72321 -18.72279 -14.01422 -14.01263 -14.01191 -14.01076 -9.92897 -9.92387 -9.92320 -9.92111 -9.91556 -9.91469 -9.91370 -9.90837 -9.88760 -9.87932 -6.45557 -6.45521 -4.67289 -4.67250 -4.67138 -4.67106 -4.67072 -4.67032 -0.93767 -0.88621 -0.85658 -0.83341 -0.83215 -0.82426 -0.82287 -0.68303 -0.67452 -0.64991 -0.64262 -0.63787 -0.62266 -0.60212 -0.59759 -0.54909 -0.54205 -0.51300 -0.48225 -0.45838 -0.45418 -0.44434 -0.41968 -0.41455 -0.41233 -0.40840 -0.40569 -0.39817 -0.39418 -0.38807 -0.37957 -0.37003 -0.36438 -0.35416 -0.35230 -0.35155 -0.34693 -0.34473 -0.34198 -0.33741 -0.33370 -0.32916 -0.32677 -0.32349 -0.32145 -0.31906 -0.30798 -0.30162 -0.29125 -0.27426 -0.23579 -0.23533 -0.22751 -0.22160 -0.19377 -0.19356 -0.19024 -0.18605 -0.03889 0.00629 0.02435 0.04346 0.04960 0.06092 0.07444 0.07896 0.08217 0.09215 0.09521 0.10027 0.10390 0.10511 0.10688 0.11088 0.11953 0.12189 0.12920 0.12969 0.13325 0.14563 0.14754 0.14887 0.15303 0.15542 0.16243 0.16414 0.16925 0.17374 0.17798 0.18424 0.18651 0.18716 0.18887 0.19535 0.19959 0.20387 0.20560 0.20846 0.21023 0.21265 0.21371 0.21810 0.22349 0.22630 0.23566 0.24446 0.25321 0.25510 0.26228 0.27059 0.27801 0.29136 0.30009 0.30196 0.30661 0.32490 0.32934 0.34133 0.34322 0.34609 0.35167 0.35414 0.35938 0.36745 0.37254 0.37783 0.38316 0.39379 0.39843 0.40158 0.41795 0.42492 0.44234 0.46069 0.50288 0.51683 0.53844 0.54112 0.55044 0.56451 0.57037 0.58193 0.59556 0.61640 0.63823 0.64968 0.65671 0.67207 0.68241 0.70824 0.73468 0.74935 0.76645 0.79266 0.80229 0.81091 0.83121 0.84421 0.85500 0.86417 0.88007 0.89403 0.90304 0.91342 0.92179 0.92990 0.94167 0.95328 0.97672 0.98014 1.00598 1.02024 1.02602 1.03574 1.04214 1.04674 1.04992 1.06855 1.07494 1.08191 1.08806 1.09518 1.10466 1.11684 1.11811 1.12507 1.13404 1.15063 1.15783 1.17067 1.17197 1.18228 1.18720 1.19752 1.20925 1.22882 1.23112 1.24780 1.28088 1.31288 1.33000 1.33751 1.35887 1.38329 1.46536 1.54296 1.67259 1.70669 4.71483 4.73040 4.75090 4.75164 4.79341 4.84045 6.24706 6.34333 22.50228 22.51714 22.52067 22.53484 22.56716 22.57981 22.58826 22.59518 22.63583 22.65481 31.46302 31.47665 31.49208 31.52022 41.48493 41.53395 41.56273 166.60531 166.71761 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 P P O O O N N N N 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 H H H H H H 1.397366 1.403354 -0.775761 -0.622670 -0.621333 -0.481772 -0.522232 -0.486645 -0.463038 -0.287578 -0.259570 -0.591623 -0.578061 -0.579788 -0.567827 -0.579088 -0.586687 -0.672433 -0.659643 0.244037 0.248905 0.204584 0.247464 0.221145 0.255264 0.244131 0.251287 0.223629 0.228057 0.220739 0.273308 0.220437 0.223924 0.227213 0.252072 0.258247 0.243223 0.217636 0.260906 0.256348 0.213249 0.219871 0.212633 0.217167 0.223978 0.212283 0.213289 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 P P O O O N N N N C C C C C C C C C C 1.397366 1.403354 -0.775761 -0.622670 -0.621333 -0.481772 -0.522232 -0.486645 -0.463038 0.205364 0.192478 0.128918 0.124912 0.134697 0.135383 0.140017 0.143816 -0.022762 -0.010093 0.00000 4.46225300e-01 1.18381452e+00 -1.49882864e-01 2.11405135e+02 4.44655022e+00 1.98054641e+02 5.61691160e+00 -2.57965171e+00 1.71942510e+02 -19.3501 -5.4916 -0.0013 -0.0013 -0.0012 6.8040 16.5324 31.8474 38.5495 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2250 31.7171 38.3791 44.0199 53.8235 61.9547 67.1278 68.7004 77.4419 95.8071 101.1665 114.9466 135.1408 145.2192 150.1160 166.5019 172.9489 178.3286 184.1170 189.6400 200.5833 211.0004 215.0806 225.6186 232.1602 270.2937 270.7999 281.5304 299.3004 318.1756 320.4089 322.7673 335.0933 358.2546 368.7227 395.6450 412.9459 422.1476 438.7917 459.9266 467.5352 555.0436 595.2529 658.7150 684.3381 693.2510 702.9071 785.5217 801.7215 902.4131 904.9395 954.5366 962.0322 995.5850 999.8365 1020.8944 1023.1129 1058.9279 1059.3285 1072.0895 1073.4840 1089.2839 1092.2007 1094.9033 1100.2917 1111.8866 1117.3335 1133.8900 1138.3084 1180.7526 1183.8705 1195.0177 1195.4125 1222.8718 1225.7008 1267.5716 1271.3972 1324.3738 1325.8638 1366.5204 1370.0003 1381.3213 1384.5786 1414.6025 1417.8128 1427.3579 1428.3008 1433.3913 1436.1077 1458.9397 1463.0806 1464.6199 1465.5687 1468.2622 1472.6005 1473.8563 1476.5770 1477.3540 1479.2085 1480.5390 1482.3370 1483.4868 1485.6356 1488.5393 1489.6093 1494.9347 1496.4356 2939.4972 2943.7708 2947.0020 2954.4663 2955.8006 2959.8434 2961.5362 2977.2226 2981.8935 2983.8049 3025.0185 3028.8521 3036.3136 3043.1212 3047.5140 3053.2346 3055.1793 3065.4097 3079.5324 3080.8984 3090.0882 3090.6736 3092.8612 3093.4800 3095.3676 3095.9190 3099.5741 3115.3281 4.0391 3.1246 3.0142 2.8551 3.6876 3.2020 2.9020 2.3895 2.5619 2.7722 2.4277 1.9601 2.1224 2.5470 3.9940 1.3948 1.3471 1.2425 1.1222 1.4576 1.3998 1.3422 1.8716 2.0798 1.9833 2.8278 2.6923 3.3677 3.7113 2.9844 3.7728 3.0863 4.0262 3.1268 2.5523 4.4364 4.1594 4.1775 5.8065 4.3916 4.1726 5.3519 4.2973 7.8925 5.3791 5.7280 15.2958 1.1552 1.1408 2.4211 2.3348 3.1161 2.9987 2.9064 3.2093 4.4744 4.8999 1.4241 1.4040 2.1753 2.4098 1.5124 1.2140 1.2220 1.4407 1.3411 1.4092 1.3491 1.3588 4.3021 4.4538 4.6546 5.0699 1.7883 1.9078 2.1792 2.1238 1.2631 1.2359 1.2618 1.2652 1.2274 1.2367 1.1257 1.1244 1.1367 1.1394 1.1411 1.1445 1.0445 1.0456 1.0457 1.0564 1.0469 1.0488 1.0458 1.0483 1.0469 1.0603 1.0496 1.0516 1.0463 1.0487 1.0515 1.0704 1.0562 1.0524 1.0412 1.0417 1.0416 1.0681 1.0361 1.0381 1.0352 1.0645 1.0356 1.0353 1.0945 1.0957 1.0944 1.1001 1.1020 1.0985 1.0967 1.0955 1.0981 1.0964 1.1012 1.0992 1.0996 1.0981 1.0999 1.0988 1.0992 1.0963 0.0003 0.0019 0.0026 0.0033 0.0063 0.0072 0.0077 0.0066 0.0091 0.0150 0.0146 0.0153 0.0228 0.0316 0.0530 0.0228 0.0237 0.0233 0.0224 0.0309 0.0332 0.0352 0.0510 0.0624 0.0630 0.1217 0.1163 0.1573 0.1959 0.1780 0.2282 0.1894 0.2664 0.2365 0.2044 0.4092 0.4179 0.4386 0.6587 0.5473 0.5374 0.9714 0.8971 2.0177 1.4842 1.6219 4.4527 0.4200 0.4320 1.1617 1.1265 1.6728 1.6352 1.6973 1.8903 2.7476 3.0219 0.9408 0.9283 1.4731 1.6362 1.0573 0.8532 0.8631 1.0276 0.9768 1.0366 1.0220 1.0373 3.5338 3.6778 3.9164 4.2686 1.5756 1.6887 2.0630 2.0227 1.3053 1.2800 1.3883 1.3991 1.3798 1.3968 1.3273 1.3317 1.3644 1.3695 1.3813 1.3907 1.3098 1.3188 1.3216 1.3369 1.3297 1.3400 1.3384 1.3467 1.3462 1.3669 1.3555 1.3614 1.3567 1.3637 1.3727 1.3994 1.3907 1.3885 5.3005 5.3186 5.3297 5.4929 5.3332 5.3584 5.3496 5.5591 5.4254 5.4307 5.9012 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