Gaussian 09 GINC-KIMIK2131 CBGUSER 000036923 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.19529999999992 0 1 AuxInfo=1/0/N:16,17,18,5,19,6,14,4,15,7,11,13,10,3,12,8,9,1,2/E:(1,2)/CRV:3.3,5.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:41NN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s3s7;s1s3;s9;s1;s2s10;s11;s10;s12;s13;s13;s14;s15s18;s4;s4;s5;s5;s6;s6;s7;s7;s1;s11;s11;s13;s14;s16;s16;s16;s17;s17;s17;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17832.inp" -scrdir="/scratch/" chk=000036923.chk nprocshared=8 mem=31GB #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 000036923 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 14 14 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 1 1 1 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 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 2 2 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 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 9 11 28 8 12 4 8 9 5 20 21 6 22 23 7 24 25 8 26 27 10 12 14 13 29 30 15 16 17 31 18 32 19 39 33 34 35 36 37 38 19 40 41 1.4196 1.4252 1.0112 1.3578 1.3454 1.5039 1.3928 1.3949 1.5283 1.0869 1.0917 1.5242 1.0982 1.0964 1.527 1.0973 1.0958 1.5062 1.0962 1.097 1.4002 1.4071 1.4056 1.5351 1.0926 1.0848 1.3923 1.5297 1.5297 1.0989 1.3918 1.0854 1.3969 1.0885 1.0947 1.0954 1.0953 1.095 1.095 1.0952 1.3889 1.0857 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 8 4 4 8 3 3 3 5 5 20 4 4 4 6 6 22 5 5 5 7 7 24 6 6 6 8 8 26 2 2 3 1 1 3 9 9 12 1 1 1 13 13 29 2 2 10 11 11 11 16 16 17 10 10 18 12 12 19 13 13 13 33 33 34 13 13 13 36 36 37 14 14 19 15 15 18 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 11 28 28 12 8 9 9 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 3 7 7 3 10 10 12 14 14 13 29 30 29 30 30 10 15 15 16 17 31 17 31 31 18 32 32 19 39 39 33 34 35 34 35 35 36 37 38 37 38 38 19 40 40 18 41 41 122.5776 118.9957 118.4164 119.1567 122.3974 120.1766 117.3545 113.1578 112.3746 111.0055 100.3924 101.9513 117.0552 110.541 110.0502 110.0025 109.0657 110.2691 106.8376 110.2592 109.6658 110.1728 109.9913 109.6202 107.0776 113.2345 109.2607 109.3851 109.6198 107.8072 107.3594 123.0048 115.8256 121.1156 119.1948 120.1539 120.6505 117.9927 121.662 120.3452 111.9794 111.9746 112.6673 105.0296 98.3726 115.7357 121.8262 120.0665 118.1073 112.0872 112.0839 107.8555 110.5862 106.868 107.0513 120.4089 122.9405 116.6469 121.6173 119.7926 118.5901 111.6002 110.637 111.2737 107.2663 108.0955 107.7922 110.8081 110.8592 111.1947 107.7635 108.0494 108.0317 119.5371 120.2496 120.2131 119.984 119.9269 120.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 11 11 28 28 9 9 9 28 28 28 12 12 8 8 8 8 8 9 9 9 4 4 9 9 4 4 8 8 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 26 26 27 27 1 1 3 3 9 9 14 14 9 9 12 12 1 1 1 29 29 29 30 30 30 2 2 10 10 11 11 11 17 17 17 31 31 31 11 11 11 16 16 16 31 31 31 10 10 32 32 12 12 39 39 14 14 40 40 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 9 9 9 9 11 11 11 11 11 11 8 8 12 12 4 4 4 4 4 4 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 10 3 10 13 29 30 13 29 30 3 7 10 15 5 20 21 5 20 21 2 7 2 7 1 10 1 10 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 2 3 2 3 2 3 12 14 12 14 2 15 2 15 18 32 18 32 16 17 31 16 17 31 16 17 31 19 39 19 39 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 19 40 19 40 18 41 18 41 15 41 15 41 -20.3411 159.9966 158.4706 -21.1917 -148.1995 94.1283 -38.4001 32.9822 -84.69 142.7816 -1.0751 -178.4254 0.237 -179.7319 17.5283 130.3737 -96.394 -165.6289 -52.7835 80.4488 178.4311 -4.3547 1.504 178.7181 2.2225 -178.1168 179.2213 -1.1181 -45.7766 74.7599 -167.7887 -165.7349 -45.1984 72.2531 73.5013 -165.9622 -48.5107 61.8802 -59.3785 -176.9939 -59.2424 179.4989 61.8835 -176.2646 62.4767 -55.1387 -48.1199 -170.6057 72.1362 72.9447 -49.5411 -166.7992 -169.5749 67.9393 -49.3188 -162.7488 19.8466 -40.4628 142.1326 76.101 -101.3036 -179.9793 -0.0471 0.3633 -179.7045 0.1017 -179.9289 -179.8314 0.138 179.9665 -0.7523 -0.1028 179.1784 58.796 -176.1637 -58.5728 -179.4557 -54.4155 63.1755 -59.8544 65.1859 -177.2232 179.8843 -0.0497 -0.0857 179.9803 -60.1667 -179.5227 60.6736 173.9714 54.6154 -65.1883 57.791 -61.5649 178.6313 57.3146 176.9234 -62.8751 -176.8217 -57.2129 62.9886 -60.7553 58.8534 179.055 0.0108 179.8493 -179.3142 0.5242 -0.004 -179.9347 179.9308 0.0001 0.0424 179.973 -179.7961 0.1345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11390 LenP2D= 36799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.12D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00282 0.00368 0.00431 0.00515 0.00715 0.00745 0.00982 0.01479 0.01667 0.01776 0.01976 0.01990 0.02082 0.02129 0.02149 0.02157 0.02176 0.02186 0.02206 0.02214 0.02418 0.02830 0.03235 0.03602 0.04063 0.04461 0.04518 0.04770 0.04991 0.05064 0.05310 0.05436 0.05466 0.05570 0.05586 0.05711 0.05755 0.06076 0.07178 0.07863 0.07897 0.08969 0.09459 0.09499 0.09845 0.11702 0.12140 0.12950 0.15264 0.15764 0.15990 0.15995 0.15999 0.16005 0.16014 0.16033 0.16070 0.16089 0.16199 0.16833 0.17208 0.18559 0.19305 0.21838 0.22035 0.22718 0.23054 0.24280 0.24724 0.24836 0.25100 0.26540 0.28187 0.28856 0.28995 0.29315 0.29667 0.30113 0.31271 0.31669 0.33841 0.33927 0.33974 0.34022 0.34092 0.34097 0.34140 0.34177 0.34209 0.34211 0.34233 0.34254 0.34332 0.34429 0.34582 0.34996 0.35096 0.35254 0.35294 0.35358 0.35492 0.37339 0.39848 0.40592 0.42114 0.43170 0.44298 0.45291 0.45752 0.46080 0.46897 0.47271 0.52110 0.52445 0.54449 0.80938 RFO step: Lambda=-2.86216395D-08. 1 2 0.00098484 0.00000055 0.00000041 0.00000012 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.65064 2.79205 1.92964 2.55921 2.61530 2.88823 2.72097 2.68546 2.91730 2.09289 2.09702 2.91503 2.09466 2.09139 2.91331 2.09558 2.09045 2.88460 2.08959 2.09483 2.75062 2.73220 2.70838 2.93598 2.09796 2.08668 2.70768 2.92199 2.92200 2.10371 2.64356 2.07350 2.63894 2.06840 2.08826 2.08901 2.09182 2.09013 2.08813 2.09204 2.70082 2.07050 2.07056 2.21036 2.02006 1.98912 2.05934 2.09779 2.11734 2.06401 1.97091 1.89559 1.93634 1.92918 1.87558 1.85277 1.91134 1.92268 1.91088 1.90910 1.93816 1.87141 1.91300 1.90327 1.93965 1.92584 1.91630 1.86538 1.99800 1.94795 1.91482 1.88206 1.87062 1.84239 2.16790 1.99177 2.12242 2.13826 2.07033 2.07387 2.05470 2.16212 2.06630 1.95084 1.94136 1.89865 1.89893 1.89537 1.87669 2.14492 2.05524 2.08298 1.94958 1.91674 1.87783 1.94133 1.89495 1.88087 2.11453 2.10661 2.06190 2.11070 2.04254 2.12994 1.95240 1.93743 1.92664 1.88612 1.87779 1.88083 1.94746 1.93508 1.93233 1.88424 1.88416 1.87807 2.09844 2.09338 2.09129 2.09277 2.09952 2.09084 -0.77156 2.41147 2.77088 -0.32927 -2.22262 1.93411 -0.12983 0.52415 -1.60231 2.61693 -0.00619 -3.09813 -0.03777 3.11429 0.29341 2.43972 -1.81344 -2.74982 -0.60352 1.42651 -2.99661 0.09177 0.04959 3.13797 -0.10318 2.99689 3.13492 -0.04820 -0.89896 1.20144 -3.02785 -3.02648 -0.92607 1.12782 1.24216 -2.94061 -0.88672 1.13254 -0.97741 -3.02933 -0.97614 -3.08608 1.14519 -3.03820 1.13504 -0.91688 -0.74797 -2.89191 1.35547 1.34825 -0.79569 -2.83149 -2.88327 1.25598 -0.77982 -3.04378 0.14602 -0.86461 2.32519 1.11163 -1.98176 3.11023 -0.04269 0.00853 3.13879 0.03639 -3.11583 -3.09451 0.03645 3.11786 -0.04317 -0.03513 3.08702 1.16681 -2.95392 -0.91127 -2.96567 -0.80322 1.23943 -0.92790 1.23456 -3.00598 3.11816 -0.02050 -0.01335 3.13118 -0.93533 -3.04367 1.15505 -3.08387 1.09097 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0.00006 0.00004 0.00007 0.00003 0.00002 -0.00005 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00005 0.00001 -0.00003 -0.00001 0.00000 0.00005 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00104 0.00099 -0.00003 -0.00008 0.00030 0.00040 0.00035 0.00130 0.00140 0.00135 -0.00037 -0.00069 0.00004 0.00012 0.00029 0.00018 0.00027 0.00061 0.00050 0.00059 0.00057 0.00091 0.00027 0.00061 -0.00020 -0.00016 0.00012 0.00016 -0.00062 -0.00048 -0.00052 -0.00058 -0.00045 -0.00048 -0.00053 -0.00040 -0.00043 -0.00022 -0.00027 -0.00019 -0.00022 -0.00027 -0.00019 -0.00035 -0.00039 -0.00031 0.00135 0.00153 0.00161 0.00140 0.00158 0.00166 0.00128 0.00146 0.00154 -0.00146 -0.00176 -0.00173 -0.00204 -0.00186 -0.00217 -0.00040 -0.00036 -0.00045 -0.00041 0.00036 0.00029 0.00033 0.00025 -0.00022 -0.00031 -0.00018 -0.00028 -0.00026 -0.00027 -0.00028 -0.00025 -0.00026 -0.00028 -0.00037 -0.00038 -0.00039 -0.00022 -0.00015 -0.00015 -0.00007 -0.00053 -0.00053 -0.00052 -0.00041 -0.00041 -0.00040 -0.00055 -0.00056 -0.00055 -0.00014 -0.00012 -0.00012 -0.00018 -0.00016 -0.00017 -0.00005 -0.00003 -0.00004 0.00000 -0.00003 0.00009 0.00006 -0.00003 0.00007 -0.00011 -0.00001 0.00011 0.00001 0.00014 0.00004 2.65058 2.79184 1.92964 2.55921 2.61522 2.88824 2.72098 2.68550 2.91735 2.09289 2.09704 2.91493 2.09466 2.09140 2.91336 2.09558 2.09046 2.88462 2.08964 2.09477 2.75066 2.73228 2.70836 2.93611 2.09799 2.08666 2.70768 2.92190 2.92198 2.10372 2.64357 2.07351 2.63895 2.06841 2.08826 2.08902 2.09183 2.09014 2.08813 2.09206 2.70081 2.07050 2.07056 2.21083 2.01988 1.98919 2.05939 2.09765 2.11748 2.06397 1.97081 1.89565 1.93646 1.92912 1.87559 1.85276 1.91129 1.92262 1.91082 1.90927 1.93813 1.87144 1.91318 1.90323 1.93964 1.92580 1.91623 1.86533 1.99814 1.94771 1.91508 1.88199 1.87059 1.84232 2.16791 1.99169 2.12250 2.13849 2.07009 2.07388 2.05469 2.16217 2.06627 1.95087 1.94143 1.89874 1.89880 1.89535 1.87666 2.14489 2.05528 2.08296 1.94958 1.91662 1.87778 1.94138 1.89499 1.88094 2.11456 2.10662 2.06185 2.11072 2.04254 2.12992 1.95241 1.93740 1.92669 1.88613 1.87776 1.88082 1.94746 1.93513 1.93232 1.88423 1.88416 1.87805 2.09843 2.09337 2.09131 2.09277 2.09950 2.09086 -0.77053 2.41246 2.77085 -0.32934 -2.22232 1.93451 -0.12949 0.52545 -1.60091 2.61828 -0.00656 -3.09882 -0.03773 3.11441 0.29370 2.43990 -1.81317 -2.74921 -0.60301 1.42710 -2.99604 0.09268 0.04986 3.13858 -0.10338 2.99673 3.13504 -0.04803 -0.89959 1.20096 -3.02837 -3.02706 -0.92652 1.12734 1.24163 -2.94101 -0.88716 1.13231 -0.97767 -3.02952 -0.97636 -3.08635 1.14500 -3.03854 1.13465 -0.91719 -0.74662 -2.89038 1.35708 1.34965 -0.79411 -2.82983 -2.88199 1.25744 -0.77828 -3.04524 0.14426 -0.86635 2.32315 1.10976 -1.98393 3.10983 -0.04305 0.00808 3.13838 0.03675 -3.11554 -3.09418 0.03670 3.11764 -0.04348 -0.03531 3.08675 1.16655 -2.95419 -0.91156 -2.96592 -0.80349 1.23915 -0.92826 1.23417 -3.00638 3.11794 -0.02065 -0.01350 3.13110 -0.93585 -3.04420 1.15453 -3.08428 1.09056 -0.99390 1.13203 -0.97632 -3.06078 1.02807 3.12907 -1.07093 -3.08791 -0.98691 1.09628 -1.01259 1.08841 -3.11159 0.01004 3.13865 -3.11251 0.01610 -0.01231 3.14109 3.12612 -0.00366 0.01430 -3.13904 -3.11432 0.01552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.004572 0.000985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.021695e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 9 11 28 8 12 4 8 9 5 20 21 6 22 23 7 24 25 8 26 27 10 12 14 13 29 30 15 16 17 31 18 32 19 39 33 34 35 36 37 38 19 40 41 1.4027 1.4775 1.0211 1.3543 1.384 1.5284 1.4399 1.4211 1.5438 1.1075 1.1097 1.5426 1.1084 1.1067 1.5417 1.1089 1.1062 1.5265 1.1058 1.1085 1.4556 1.4458 1.4332 1.5537 1.1102 1.1042 1.4328 1.5462 1.5463 1.1132 1.3989 1.0973 1.3965 1.0946 1.1051 1.1055 1.1069 1.1061 1.105 1.1071 1.4292 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 8 4 4 8 3 3 3 5 5 20 4 4 4 6 6 22 5 5 5 7 7 24 6 6 6 8 8 26 2 2 3 1 1 3 9 9 12 1 1 1 13 13 29 2 2 10 11 11 11 16 16 17 10 10 18 12 12 19 13 13 13 33 33 34 13 13 13 36 36 37 14 14 19 15 15 18 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 11 28 28 12 8 9 9 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 3 7 7 3 10 10 12 14 14 13 29 30 29 30 30 10 15 15 16 17 31 17 31 31 18 32 32 19 39 39 33 34 35 34 35 35 36 37 38 37 38 38 19 40 40 18 41 41 126.6444 115.7412 113.968 117.9918 120.1944 121.3144 118.2588 112.9246 108.6096 110.9443 110.5341 107.463 106.1561 109.5116 110.1617 109.4853 109.3835 111.0486 107.2241 109.6067 109.0491 111.1335 110.3426 109.796 106.8783 114.4769 111.6096 109.7113 107.8341 107.1788 105.5612 124.2116 114.1202 121.6057 122.5134 118.6211 118.8239 117.7258 123.8806 118.3905 111.775 111.2319 108.7848 108.8008 108.5968 107.5264 122.8948 117.7564 119.3461 111.7026 109.8213 107.5916 111.2297 108.5725 107.7659 121.1534 120.6996 118.138 120.9342 117.0289 122.0366 111.8641 111.0067 110.3884 108.0665 107.5893 107.7638 111.5811 110.8721 110.7145 107.9591 107.9545 107.6054 120.2319 119.9421 119.8218 119.907 120.2934 119.7963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 11 11 28 28 9 9 9 28 28 28 12 12 8 8 8 8 8 9 9 9 4 4 9 9 4 4 8 8 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 26 26 27 27 1 1 3 3 9 9 14 14 9 9 12 12 1 1 1 29 29 29 30 30 30 2 2 10 10 11 11 11 17 17 17 31 31 31 11 11 11 16 16 16 31 31 31 10 10 32 32 12 12 39 39 14 14 40 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 9 9 9 9 11 11 11 11 11 11 8 8 12 12 4 4 4 4 4 4 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 10 3 10 13 29 30 13 29 30 3 7 10 15 5 20 21 5 20 21 2 7 2 7 1 10 1 10 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 2 3 2 3 2 3 12 14 12 14 2 15 2 15 18 32 18 32 16 17 31 16 17 31 16 17 31 19 39 19 39 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 19 40 19 40 18 41 18 41 15 41 15 -44.2074 138.1673 158.7598 -18.8656 -127.3465 110.8161 -7.4389 30.0316 -91.8058 149.9391 -0.3545 -177.5096 -2.1642 178.4356 16.8113 139.7856 -103.9024 -157.5532 -34.5789 81.7331 -171.6931 5.2579 2.8414 179.7924 -5.9119 171.7089 179.6178 -2.7615 -51.5069 68.8377 -173.4832 -173.4045 -53.0599 64.6192 71.1708 -168.4846 -50.8055 64.8896 -56.0014 -173.5677 -55.9284 -176.8193 65.6143 -174.0759 65.0332 -52.5332 -42.8558 -165.6943 77.6628 77.249 -45.5895 -162.2324 -165.1991 71.9624 -44.6804 -174.3959 8.3664 -49.5387 133.2236 63.6915 -113.5462 178.2032 -2.4459 0.4888 179.8397 2.0849 -178.524 -177.3025 2.0885 178.6401 -2.4735 -2.013 176.8734 66.8534 -169.2473 -52.2122 -169.9206 -46.0213 71.0138 -53.1645 70.7348 -172.23 178.6575 -1.1746 -0.7648 179.4032 -53.5902 -174.3896 66.1794 -176.6929 62.5078 -56.9232 64.8921 -55.9073 -175.3383 58.9118 179.2892 -61.3527 -176.9137 -56.5362 62.8219 -58.0142 62.3632 -178.2787 0.5751 179.833 -178.3391 0.9189 -0.7037 179.9674 179.1198 -0.2091 0.8136 -179.8541 -178.4453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.19529999999992 AuxInfo=1/0/N:16,17,18,5,19,6,14,4,15,7,11,13,10,3,12,8,9,1,2/E:(1,2)/CRV:3.3,5.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:41NN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s3s7;s1s3;s9;s1;s2s10;s11;s10;s12;s13;s13;s14;s15s18;s4;s4;s5;s5;s6;s6;s7;s7;s1;s11;s11;s13;s14;s16;s16;s16;s17;s17;s17;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.194978 0.000000 2.427567 2.417393 0.000000 2.844442 3.799078 1.503927 0.000000 4.333842 4.235659 2.530843 1.528270 0.000000 5.109701 3.745552 2.871002 2.508679 1.524203 0.000000 4.952433 2.427793 2.525172 2.978551 2.503391 1.527048 0.000000 3.683810 1.357838 1.392769 2.538927 2.887062 2.532814 1.506182 0.000000 1.419649 2.775338 1.394915 2.513289 3.819112 4.255608 3.781512 2.381386 0.000000 2.443969 2.405550 2.428533 3.805044 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4.000010 4.681916 2.167623 6.098640 1.113235 4.423158 7.038236 2.174093 2.163482 5.643203 6.856366 4.684206 5.028072 7.090567 7.041831 7.415460 8.625951 8.226563 8.264465 2.347256 2.560854 3.074063 0.000000 2.635218 4.677234 4.222875 5.307399 6.649619 7.136370 6.452473 4.931289 2.817684 2.205399 3.759797 3.477273 3.812586 1.097251 3.926238 3.550150 5.350587 2.146783 3.434819 5.154092 5.635376 6.747399 7.456957 7.240275 8.193351 6.919513 6.891239 1.957711 4.568257 4.339568 3.517343 0.000000 2.750055 5.453418 4.394249 5.114887 6.609796 6.976484 6.660579 5.320219 3.289018 3.450356 2.791177 4.645697 2.210136 3.159511 5.399820 1.105060 3.524117 4.187664 5.222281 5.132601 4.899659 7.110786 7.207258 6.684183 8.081506 6.981437 7.441166 2.664914 3.844756 3.005554 2.567857 2.607893 0.000000 4.046877 7.197705 5.906822 6.326941 7.845292 8.303415 8.197713 6.948947 4.894387 5.214585 3.528376 6.433982 2.199641 4.810536 7.159219 1.105459 2.833961 5.743804 6.874256 6.222550 5.908075 8.434236 8.261877 7.885966 9.390492 8.518546 9.035117 3.884652 4.356237 3.784402 2.496873 4.054897 1.789101 0.000000 3.573056 6.180912 4.796617 5.127883 6.559836 6.841720 6.843171 5.765771 4.122210 4.679097 2.869253 5.710309 2.192895 4.765352 6.632339 1.106943 2.780410 5.827051 6.691419 5.268372 4.539800 7.291656 6.955643 6.298562 7.903287 7.086230 7.781393 3.868245 3.807310 2.595765 3.098497 4.328332 1.784876 1.787186 0.000000 4.104142 8.096588 5.872281 5.356380 6.678488 7.663523 8.176281 7.273501 5.353044 6.458607 2.791344 7.745891 2.207343 6.597620 8.909994 3.522906 1.106051 7.916826 8.990288 4.804722 4.851178 7.253750 6.619767 7.340646 8.590220 8.834813 8.920515 4.289015 2.444480 3.250659 2.506658 5.847964 4.387219 3.833539 3.816833 0.000000 4.684740 8.522106 6.592960 6.399108 7.828216 8.590259 8.923092 7.893167 5.867888 6.703780 3.507874 8.005027 2.197588 6.590132 9.006225 2.784157 1.104990 7.766151 8.910908 6.037613 5.817641 8.470327 7.905462 8.144889 9.586555 9.424724 9.756116 4.704506 3.693653 3.843530 2.524110 5.762968 3.822787 2.615123 3.085159 1.788306 0.000000 4.214286 7.623834 5.556497 5.151850 6.472498 7.136993 7.641546 6.815038 5.176061 6.234812 2.798556 7.376056 2.197147 6.499934 8.535694 2.832837 1.107061 7.773555 8.715064 4.968390 4.381205 7.251164 6.466448 6.590473 8.084164 8.110662 8.539641 4.620382 2.963144 2.666169 3.094801 5.904015 3.830671 3.237523 2.608160 1.789929 1.785099 0.000000 5.885110 2.586956 4.833406 6.310276 6.751580 6.309726 4.836319 3.936982 4.644525 3.458289 7.123420 2.162520 7.894165 3.923893 1.094551 7.384567 9.326864 3.453828 2.183985 6.834818 6.907668 6.621352 7.853359 6.670543 6.997705 4.717657 4.833801 6.010660 7.890538 7.026517 8.077351 5.020376 6.382399 8.140635 7.500330 9.858228 9.984045 9.412210 0.000000 4.982244 5.323205 5.925968 7.270380 8.415068 8.630611 7.590677 6.119134 4.710555 3.457732 6.173338 3.941199 6.159531 2.165058 3.435145 5.557785 7.673002 1.095660 2.191029 7.272909 7.695902 8.383891 9.361308 8.809553 9.614128 7.842143 7.862194 4.378165 7.011359 6.614248 5.842884 2.463358 4.499862 5.831568 6.221544 8.250029 7.947447 8.187415 4.360582 0.000000 6.241224 4.576840 6.182758 7.690667 8.485944 8.333939 6.992323 5.774648 5.409829 3.955635 7.537490 3.456040 7.887321 3.440241 2.166635 7.224141 9.410225 2.190778 1.095691 7.963336 8.230427 8.360725 9.553704 8.615454 9.160861 7.006266 7.078425 5.960430 8.384621 7.712318 7.802723 4.328768 6.121264 7.696282 7.607590 10.004081 9.842739 9.719664 2.529849 2.518600 0.000000 0.3889056 0.3319058 0.1908351 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= 230 230 230 230 230 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11370 LenP2D= 36476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.50D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -769.042313853220 -769.163592724543 -0.121278871323 -769.382465313889 -0.218872589346 -769.363318507419 0.019146806470 -769.425941344573 -0.062622837154 -769.428027144566 -0.002085799993 -769.428232350461 -0.000205205895 -769.428293232497 -0.000060882036 -769.428295151550 -0.000001919053 -769.428380916407 -0.000085764858 -769.428381318474 -0.000000402066 -769.428381235663 0.000000082811 -769.428381494005 -0.000000258342 -769.428381497258 -0.000000003252 -769.428381497647 -0.000000000389 -769.428381497773 -0.000000000126 -769.428381497796 -0.000000000023 -769.428381498 17 7.668590855210e+02 -4.649665806304e+03 1.682271478897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 4160749568 MDV= 3782562133 LenX= 3782562133 LenY= 3782506936 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56065065e+00 -7.01410825e-01 3.03746897e-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 7 7 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 1 1 1 -0.034809853 0.014582439 -0.005399814 -0.002657788 0.037868143 -0.006317481 0.017260820 -0.006905879 -0.003209740 -0.008255950 0.047717782 0.008245073 -0.009853471 0.012168952 -0.000225627 0.001097141 0.005534537 0.002157841 0.001193104 0.002904061 -0.004791482 -0.026470122 0.009474060 -0.006143534 0.047047662 -0.014625395 0.013487077 0.005653845 -0.021316764 0.006127936 0.037108670 -0.037795727 -0.007746464 0.002064376 0.000406701 0.001310985 0.000394053 -0.020553100 0.003734406 -0.007931898 -0.017601358 0.000698378 -0.035558307 -0.012666605 -0.004515369 -0.000909080 -0.003493213 -0.000610309 -0.001506666 0.003169363 0.003411917 0.017154381 -0.016493062 0.005607693 -0.018427065 0.018200279 -0.005429297 0.007094389 -0.013431508 -0.004122935 0.007727808 -0.008095536 0.000446990 -0.002470877 0.002952350 0.006461080 0.007067885 0.000711675 0.000031808 0.002296275 -0.001801990 -0.007191219 -0.000297604 0.007341009 -0.001191104 -0.007085040 -0.000502444 -0.001470867 -0.004208182 0.003946595 0.005307950 -0.001107821 -0.005652621 0.001706143 0.006662579 0.009687225 0.000477695 -0.004740025 0.012732115 0.002755641 0.000690051 -0.007125878 0.008003020 0.007592349 -0.002050883 0.000493140 -0.006858411 -0.001347048 -0.000742845 0.004286377 -0.004817668 -0.001970270 -0.000527007 0.004737169 -0.006276002 0.003857920 0.004141319 0.005637902 0.003294167 -0.004664464 -0.001531462 0.001277758 0.004865898 -0.006167427 -0.000490767 0.006168065 -0.000813237 -0.000364763 -0.006799283 0.000663715 -0.006290914 -0.001569309 -0.000899906 0.047717782 0.012145217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.475792173733 -769.475816289146 -0.000024115413 -769.475816201797 0.000000087349 -769.475816330771 -0.000000128974 -769.475816359907 -0.000000029137 -769.475816362976 -0.000000003069 -769.475816363211 -0.000000000235 -769.475816363228 -0.000000000016 -769.475816363254 -0.000000000026 -769.475816363 9 7.653852915722e+02 -4.597858780847e+03 1.657255903175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 4160749568 MDV= 3782562133 LenX= 3782562133 LenY= 3782506936 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= 27495 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 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 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.15908 0.83125 0.80952 0.75049 0.94087 1.03922 1.13812 0.10727 0.26482 0.38973 1.15973 0.83028 0.87955 0.78496 1.06690 0.97260 0.89477 0.15902 -0.01223 0.28838 1.17431 0.81381 0.74208 0.44132 0.88933 0.89003 0.82534 -0.01147 -0.10648 0.20226 1.17424 0.81415 0.72076 0.65810 0.88575 0.87740 0.91507 0.16308 0.05674 0.21306 1.17429 0.81422 0.71984 0.65064 0.91011 0.86039 0.88756 0.17768 0.09935 0.14052 1.17429 0.81427 0.72208 0.62782 0.86852 0.90745 0.88297 0.08074 0.19591 0.13670 1.17426 0.81415 0.72443 0.63498 0.88876 0.86176 0.92838 0.11069 0.10597 0.22308 1.17445 0.81382 0.76367 0.44200 0.87329 0.90974 0.75900 0.13455 -0.00136 0.22859 1.17439 0.81381 0.75975 0.35224 0.86089 0.92062 0.78347 -0.05931 -0.03721 0.18112 1.17429 0.81379 0.74666 0.47029 0.90518 0.90973 0.80974 -0.11913 -0.17037 0.20315 1.17435 0.81418 0.73237 0.64162 0.78669 0.91230 0.92514 0.05504 0.08052 0.19392 1.17437 0.81378 0.76480 0.39534 0.92456 0.86978 0.78871 0.00976 0.16276 0.20403 1.17436 0.81414 0.72371 0.56085 0.85839 0.86031 0.88175 0.04594 0.08729 0.09809 1.17436 0.81401 0.74860 0.54664 0.92524 0.91054 0.78362 0.12931 0.05988 0.26734 1.17440 0.81399 0.75586 0.54513 0.91988 0.92540 0.76223 0.17461 0.02407 0.23099 1.17426 0.81431 0.72394 0.69653 0.91512 0.91148 0.87672 0.20858 0.21181 0.15812 1.17426 0.81432 0.72468 0.69467 0.86453 0.92033 0.91706 0.13523 0.22727 0.22395 1.17440 0.81411 0.75165 0.54677 0.90468 0.93139 0.77126 0.00277 0.16311 0.23122 1.17441 0.81414 0.75429 0.54257 0.92199 0.91708 0.76644 0.10635 0.00537 0.23259 0.51351 0.25397 0.51469 0.28433 0.51312 0.28026 0.51501 0.28123 0.51399 0.28577 0.51527 0.27274 0.51046 0.24837 0.51018 0.26065 0.50185 0.21568 0.51635 0.27812 0.51531 0.27441 0.51615 0.29256 0.51900 0.28995 0.51129 0.25201 0.51092 0.27344 0.50936 0.28233 0.51106 0.27371 0.51035 0.26937 0.50957 0.28216 0.51284 0.22593 0.51662 0.25955 0.51595 0.25604 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 N N 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 H H H -0.430357 -0.023952 0.139471 -0.478352 -0.434603 -0.410758 -0.466440 -0.097744 0.250238 0.256679 -0.316120 -0.107898 -0.104832 -0.359542 -0.326573 -0.690855 -0.696316 -0.291356 -0.235226 0.232512 0.200983 0.206617 0.203762 0.200237 0.211987 0.241161 0.229162 0.282473 0.205531 0.210282 0.191292 0.191049 0.236704 0.215636 0.208310 0.215232 0.220272 0.208272 0.261231 0.223822 0.228010 0.00000 1.54796637e+00 -6.68262700e-01 2.77400825e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9345 -1.6986 0.7051 4.3431 -109.9301 -104.3204 -117.6905 2.4879 -0.0285 -1.7383 0.7169 6.3266 -7.0435 2.4879 -0.0285 -1.7383 -64.7885 -11.2141 4.2360 -18.8981 -29.2357 -1.1483 -11.6435 3.4964 10.5769 -4.1157 -3861.6597 -3477.5702 -394.1207 201.0001 19.5162 143.4988 -41.2277 -14.9764 -27.8591 -1223.9501 -752.0219 -682.7621 4.2859 -11.7788 27.2638 0 -769.4758164 4.237E-9 1.299E-5 0.5330193,4.7036547,-5.2366741,1.8497293,-0.0211869,-1.292393 C01 [X(C17H22N2)] 1.5479664 -0.6682627 0.2774008 @ 0.000023371 0.000003923 -0.000041689 -0.000007413 -0.000033330 0.000022853 -0.000009190 -0.000006152 -0.000026911 -0.000021929 0.000011797 0.000006781 -0.000018083 0.000013723 -0.000013799 0.000018940 -0.000017505 0.000013683 0.000000778 0.000001988 0.000024999 0.000013852 0.000003055 0.000015447 0.000001719 0.000007959 0.000023380 0.000023363 -0.000037198 0.000018418 -0.000034194 -0.000000184 0.000024641 -0.000017269 0.000052247 -0.000016254 -0.000000365 -0.000028097 -0.000021682 -0.000003438 0.000022059 -0.000008364 0.000003421 -0.000013681 0.000004866 0.000008358 0.000013524 0.000021174 -0.000001107 0.000003722 0.000002608 -0.000004909 -0.000004816 -0.000000970 0.000005604 -0.000003791 0.000003184 0.000008886 0.000002815 -0.000003258 0.000007768 0.000001484 -0.000000015 0.000004729 -0.000006077 0.000004954 0.000001073 -0.000000374 0.000000411 -0.000005189 0.000005065 0.000000239 -0.000006210 0.000000490 0.000006064 0.000007041 0.000002475 -0.000012831 -0.000013850 -0.000009727 -0.000018432 -0.000007099 -0.000001132 -0.000003251 0.000008938 0.000002383 -0.000001491 0.000006461 0.000002821 -0.000002033 -0.000004926 0.000004846 0.000001121 0.000001277 -0.000005430 -0.000001139 0.000003080 -0.000001092 -0.000007270 0.000006388 0.000002854 -0.000002212 -0.000006638 0.000002327 -0.000004461 0.000000293 0.000002151 -0.000003376 0.000003620 0.000004153 -0.000001298 -0.000002896 0.000001588 -0.000005257 0.000000832 0.000001543 0.000001871 0.000003436 -0.000000842 0.000000043 0.000001478 -0.000001565 -0.000000744 232.19529999999992 AuxInfo=1/0/N:16,17,18,5,19,6,14,4,15,7,11,13,10,3,12,8,9,1,2/E:(1,2)/CRV:3.3,5.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:41NN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s3s7;s1s3;s9;s1;s2s10;s11;s10;s12;s13;s13;s14;s15s18;s4;s4;s5;s5;s6;s6;s7;s7;s1;s11;s11;s13;s14;s16;s16;s16;s17;s17;s17;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000036923 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:16,17,18,5,19,6,14,4,15,7,11,13,10,3,12,8,9,1,2/E:(1,2)/CRV:3.3,5.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:41NN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s3s7;s1s3;s9;s1;s2s10;s11;s10;s12;s13;s13;s14;s15s18;s4;s4;s5;s5;s6;s6;s7;s7;s1;s11;s11;s13;s14;s16;s16;s16;s17;s17;s17;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19480.inp" -scrdir="/scratch/" chk=000036923-Freq.chk nprocshared=8 mem=31GB #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 000036923 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 14 14 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 1 1 1 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 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 2 2 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 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 (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| 0.000212 0.000069 0.098313 0.026985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.164208e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.7417505511 234 544 234 69 69 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 41 41 41 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 0 232.19529999999992 AuxInfo=1/0/N:16,17,18,5,19,6,14,4,15,7,11,13,10,3,12,8,9,1,2/E:(1,2)/CRV:3.3,5.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:41NN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s3s7;s1s3;s9;s1;s2s10;s11;s10;s12;s13;s13;s14;s15s18;s4;s4;s5;s5;s6;s6;s7;s7;s1;s11;s11;s13;s14;s16;s16;s16;s17;s17;s17;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.279953 0.000000 2.475823 2.469832 0.000000 2.974665 3.840328 1.528382 0.000000 4.454632 4.202109 2.560723 1.543771 0.000000 5.240554 3.786753 2.931411 2.520615 1.542570 0.000000 5.063803 2.419452 2.589800 3.011002 2.520362 1.541654 0.000000 3.764118 1.354277 1.439874 2.573479 2.885707 2.580089 1.526467 0.000000 1.402656 2.877755 1.421084 2.571597 3.861812 4.350374 3.872357 2.455660 0.000000 2.458062 2.485793 2.476418 3.890576 4.982425 5.210210 4.329589 2.805232 1.455562 0.000000 1.477490 5.315009 3.177577 3.087843 4.608237 5.450387 5.638335 4.564630 2.573760 3.766394 0.000000 3.760929 1.383958 2.813587 4.333084 5.059085 4.926047 3.706847 2.347075 2.483394 1.445821 4.986080 0.000000 2.509962 6.422241 4.557091 4.617578 6.138839 6.893886 7.016764 5.858096 3.698140 4.541767 1.553654 5.867559 0.000000 2.927168 3.762354 3.817091 5.115653 6.316416 6.628283 5.756504 4.234722 2.549243 1.433211 4.208464 2.472858 4.542007 0.000000 4.941507 2.411512 4.245980 5.762668 6.422352 6.182317 4.825726 3.645350 3.797273 2.484750 6.216574 1.432842 6.911659 2.829888 0.000000 3.089435 6.221568 4.822027 5.237217 6.750625 7.202379 7.114105 5.888419 3.878828 4.347540 2.565431 5.558414 1.546249 4.186031 6.422860 0.000000 3.849211 7.683419 5.625112 5.328885 6.739605 7.543688 7.933258 6.958843 5.016680 6.003781 2.536524 7.274269 1.546254 6.084531 8.378410 2.552119 0.000000 4.324850 4.228066 4.941438 6.342719 7.421406 7.575979 6.503627 5.043920 3.820603 2.466877 5.593650 2.845680 5.817472 1.398912 2.446018 5.273555 7.355406 0.000000 5.169473 3.698815 5.116782 6.618200 7.467761 7.384753 6.110886 4.807687 4.314218 2.860005 6.472290 2.461772 6.898624 2.452131 1.396468 6.312997 8.420756 1.429212 0.000000 2.668480 4.522378 2.154731 1.107507 2.192996 3.489386 3.960676 3.381800 2.709932 4.094546 2.745389 4.784291 4.285923 5.136711 6.182804 5.187157 4.961291 6.432302 6.881728 0.000000 3.225844 4.452622 2.186301 1.109697 2.154723 2.821835 3.544683 3.203289 3.046506 4.398101 2.861916 4.917985 4.266968 5.544085 6.341147 4.833720 4.750403 6.808455 7.153484 1.772555 0.000000 4.723245 4.215898 2.891866 2.188944 1.108447 2.177875 2.719382 3.059224 4.079992 5.057515 5.123194 5.051729 6.675651 6.363285 6.334828 7.349825 7.386215 7.392674 7.379658 2.493430 3.076376 0.000000 5.073574 5.294503 3.504259 2.178957 1.106717 2.197873 3.492649 3.963273 4.714392 5.946183 4.950933 6.126975 6.442816 7.229637 7.507176 7.193684 6.804106 8.398501 8.521175 2.555983 2.420215 1.783248 0.000000 5.300185 4.172018 3.172877 2.714278 2.173906 1.108935 2.189762 2.987504 4.507627 5.421177 5.277789 5.231934 6.608791 6.795349 6.499781 6.808372 7.132780 7.780722 7.654931 3.763998 2.565327 3.089410 2.559443 0.000000 6.300472 4.588157 3.993487 3.493265 2.198569 1.106216 2.180725 3.507948 5.413964 6.224204 6.490178 5.821948 7.948260 7.651559 6.995811 8.291108 8.527911 8.545269 8.257833 4.356158 3.780217 2.569023 2.511040 1.779265 0.000000 5.762813 2.607018 3.353031 3.903775 3.485292 2.203413 1.105764 2.141658 4.514322 4.770965 6.300552 3.946488 7.571324 6.150118 4.876337 7.466610 8.483526 6.755590 6.211175 4.922523 4.235984 3.789893 4.359337 2.468055 2.622284 0.000000 5.636206 2.698924 3.235317 3.641258 2.910831 2.181367 1.108536 2.135068 4.427790 4.746261 6.360057 3.985680 7.781577 6.136410 4.951396 7.956160 8.752092 6.774944 6.266409 4.419375 4.366906 2.680899 3.861623 3.087336 2.423367 1.763303 0.000000 1.021120 4.794971 3.338963 3.940908 5.375688 6.183405 5.888014 4.503735 2.062577 2.592894 2.109834 4.015256 2.591425 2.545849 4.986044 3.120659 4.038657 3.893914 4.944887 3.522678 4.240444 5.527351 6.005006 6.290586 7.232915 6.572501 6.375352 0.000000 2.145588 5.943130 3.611407 3.090369 4.471997 5.558530 5.961808 5.048560 3.247420 4.549526 1.110192 5.730207 2.181314 5.041591 7.009648 3.508274 2.651473 6.438759 7.311246 2.435301 2.911974 4.926217 4.615833 5.465295 6.512249 6.742049 6.600096 2.695621 0.000000 2.110214 5.036238 2.890650 2.702329 4.167385 4.795822 5.089676 4.173919 2.675140 3.917208 1.104223 4.925423 2.174251 4.593438 6.216334 2.737673 2.848185 5.934279 6.642152 2.734041 2.155071 4.879901 4.486166 4.447537 5.836684 5.646286 5.940711 2.950405 1.786108 0.000000 2.677532 6.810921 5.045464 5.188210 6.703763 7.574437 7.604714 6.353591 4.000010 4.681916 2.167623 6.098641 1.113235 4.423158 7.038236 2.174094 2.163482 5.643203 6.856366 4.684206 5.028072 7.090567 7.041832 7.415460 8.625952 8.226563 8.264464 2.347256 2.560854 3.074063 0.000000 2.635218 4.677233 4.222875 5.307399 6.649619 7.136370 6.452474 4.931288 2.817684 2.205399 3.759797 3.477273 3.812587 1.097251 3.926238 3.550151 5.350587 2.146783 3.434818 5.154093 5.635376 6.747399 7.456957 7.240275 8.193352 6.919514 6.891238 1.957711 4.568257 4.339568 3.517343 0.000000 2.750055 5.453418 4.394249 5.114887 6.609795 6.976484 6.660579 5.320219 3.289017 3.450356 2.791177 4.645697 2.210136 3.159511 5.399820 1.105060 3.524117 4.187664 5.222281 5.132600 4.899659 7.110786 7.207258 6.684183 8.081506 6.981437 7.441166 2.664914 3.844756 3.005554 2.567857 2.607893 0.000000 4.046877 7.197705 5.906822 6.326941 7.845291 8.303415 8.197713 6.948947 4.894386 5.214584 3.528376 6.433982 2.199640 4.810536 7.159219 1.105458 2.833961 5.743804 6.874255 6.222550 5.908075 8.434236 8.261877 7.885966 9.390492 8.518546 9.035117 3.884652 4.356237 3.784402 2.496873 4.054897 1.789101 0.000000 3.573057 6.180912 4.796618 5.127884 6.559836 6.841721 6.843172 5.765772 4.122211 4.679097 2.869254 5.710310 2.192896 4.765352 6.632340 1.106943 2.780410 5.827052 6.691420 5.268373 4.539801 7.291657 6.955644 6.298563 7.903288 7.086231 7.781394 3.868246 3.807310 2.595765 3.098497 4.328333 1.784877 1.787186 0.000000 4.104142 8.096588 5.872281 5.356380 6.678487 7.663524 8.176281 7.273501 5.353044 6.458606 2.791344 7.745891 2.207342 6.597620 8.909994 3.522906 1.106050 7.916826 8.990288 4.804722 4.851178 7.253750 6.619767 7.340646 8.590221 8.834813 8.920515 4.289015 2.444480 3.250659 2.506658 5.847964 4.387219 3.833538 3.816833 0.000000 4.684740 8.522105 6.592960 6.399108 7.828215 8.590259 8.923092 7.893167 5.867888 6.703779 3.507873 8.005027 2.197587 6.590132 9.006225 2.784157 1.104990 7.766151 8.910908 6.037612 5.817641 8.470327 7.905462 8.144889 9.586555 9.424723 9.756116 4.704506 3.693652 3.843530 2.524110 5.762968 3.822787 2.615122 3.085158 1.788305 0.000000 4.214286 7.623833 5.556497 5.151850 6.472496 7.136993 7.641546 6.815037 5.176061 6.234811 2.798556 7.376057 2.197146 6.499934 8.535694 2.832837 1.107061 7.773555 8.715064 4.968389 4.381205 7.251163 6.466447 6.590473 8.084164 8.110662 8.539641 4.620382 2.963144 2.666169 3.094801 5.904016 3.830671 3.237523 2.608160 1.789929 1.785099 0.000000 5.885111 2.586956 4.833407 6.310276 6.751580 6.309727 4.836320 3.936982 4.644525 3.458290 7.123420 2.162520 7.894166 3.923893 1.094550 7.384568 9.326864 3.453828 2.183984 6.834819 6.907669 6.621353 7.853360 6.670544 6.997705 4.717658 4.833802 6.010660 7.890538 7.026517 8.077351 5.020376 6.382399 8.140635 7.500331 9.858228 9.984045 9.412210 0.000000 4.982243 5.323204 5.925968 7.270379 8.415067 8.630611 7.590677 6.119133 4.710554 3.457732 6.173337 3.941198 6.159531 2.165057 3.435145 5.557785 7.673002 1.095659 2.191029 7.272909 7.695902 8.383891 9.361308 8.809553 9.614128 7.842143 7.862194 4.378165 7.011358 6.614247 5.842884 2.463357 4.499861 5.831568 6.221545 8.250028 7.947446 8.187414 4.360582 0.000000 6.241224 4.576840 6.182759 7.690667 8.485944 8.333940 6.992324 5.774647 5.409829 3.955635 7.537490 3.456040 7.887322 3.440241 2.166635 7.224141 9.410225 2.190778 1.095691 7.963336 8.230427 8.360725 9.553704 8.615455 9.160862 7.006267 7.078425 5.960430 8.384621 7.712318 7.802723 4.328768 6.121263 7.696282 7.607590 10.004081 9.842739 9.719664 2.529849 2.518600 0.000000 C17H22N2 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 0 232.19529999999992 AuxInfo=1/0/N:16,17,18,5,19,6,14,4,15,7,11,13,10,3,12,8,9,1,2/E:(1,2)/CRV:3.3,5.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:41NN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s3s7;s1s3;s9;s1;s2s10;s11;s10;s12;s13;s13;s14;s15s18;s4;s4;s5;s5;s6;s6;s7;s7;s1;s11;s11;s13;s14;s16;s16;s16;s17;s17;s17;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3889056 0.3319058 0.1908351 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= 12561 NPrTT= 63300 LenC2= 11370 LenP2D= 36476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.50D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -769.123756098954 -769.227557762617 -0.103801663663 -769.429159091629 -0.201601329012 -769.416810950566 0.012348141063 -769.472538498996 -0.055727548430 -769.475361769885 -0.002823270889 -769.475613684965 -0.000251915079 -769.475675815302 -0.000062130337 -769.475678314701 -0.000002499400 -769.475723591359 -0.000045276658 -769.475723971832 -0.000000380473 -769.475723971638 0.000000000194 -769.475724251663 -0.000000280025 -769.475724258999 -0.000000007336 -769.475724259700 -0.000000000701 -769.475724259826 -0.000000000126 -769.475724259829 -0.000000000004 -769.475724259854 -0.000000000024 -769.475724260 18 7.653857787367e+02 -4.597859461450e+03 1.657256207902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676648. IVT= 186568 IEndB= 186568 NGot= 4160749568 MDV= 3782561741 LenX= 3782561741 LenY= 3782506544 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502040. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 5.56D+02 1.58D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.96D+02 2.19D+00. 123 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 5.07D-01 6.96D-02. 123 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.05D-04 8.97D-04. 62 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.67D-08 1.03D-05. 5 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.95D-12 9.17D-08. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.24D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 561 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.294 -8.393 262.768 -19.191 -3.139 120.598 432.896 -9.209 486.262 -68.137 -17.196 215.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2637.900S Thu May 4 19:13:05 2017 -14.01240 -13.96763 -9.94954 -9.93449 -9.92788 -9.92559 -9.91667 -9.91105 -9.90646 -9.90375 -9.90279 -9.90092 -9.89619 -9.89387 -9.89272 -9.88959 -9.88739 -9.88726 -9.88402 -0.86100 -0.83990 -0.76401 -0.74475 -0.73226 -0.69876 -0.67626 -0.66650 -0.64606 -0.62214 -0.61879 -0.58321 -0.55883 -0.54084 -0.52794 -0.52053 -0.50582 -0.47625 -0.45515 -0.44580 -0.42911 -0.41994 -0.40395 -0.39929 -0.39378 -0.39113 -0.38154 -0.37643 -0.37243 -0.36158 -0.35686 -0.34589 -0.34112 -0.33746 -0.33430 -0.32540 -0.31702 -0.30991 -0.30370 -0.29976 -0.29319 -0.28643 -0.27857 -0.27472 -0.27235 -0.26539 -0.21448 -0.20801 -0.18427 -0.16996 -0.06472 -0.03345 -0.00320 0.04910 0.04976 0.07278 0.08246 0.09727 0.10381 0.11040 0.11192 0.11738 0.11786 0.12733 0.13458 0.13561 0.14082 0.14643 0.15379 0.15627 0.15734 0.16095 0.16625 0.17158 0.17280 0.18028 0.18352 0.19103 0.19476 0.19942 0.20251 0.20374 0.21454 0.21826 0.22199 0.23501 0.23675 0.24311 0.25196 0.25583 0.26373 0.26538 0.26940 0.27305 0.27950 0.28815 0.29147 0.29838 0.30510 0.31111 0.31524 0.31753 0.32504 0.33410 0.33819 0.34308 0.34705 0.35350 0.36449 0.36766 0.37447 0.37688 0.38268 0.38539 0.38655 0.39559 0.40146 0.40586 0.41658 0.42358 0.42694 0.43472 0.44137 0.44777 0.45368 0.46444 0.47189 0.48129 0.48927 0.49115 0.49659 0.51268 0.51775 0.53477 0.54889 0.56236 0.56914 0.57955 0.58661 0.60310 0.61697 0.63178 0.64226 0.66009 0.68527 0.69131 0.71191 0.73509 0.74270 0.77963 0.79588 0.81675 0.83450 0.86237 0.87467 0.88963 0.90725 0.92632 0.93946 0.95690 0.95931 0.96269 0.96982 0.98562 1.00100 1.00551 1.02697 1.03848 1.05608 1.06138 1.07820 1.08906 1.10195 1.12252 1.12453 1.13631 1.14099 1.15800 1.16027 1.18030 1.18601 1.20309 1.21431 1.23468 1.25098 1.26754 1.27501 1.30352 1.31663 1.33885 1.36648 1.44432 1.46031 1.49952 1.51464 1.54099 22.31683 22.48944 22.49610 22.55937 22.57988 22.60257 22.62104 22.63296 22.63671 22.64447 22.66052 22.68905 22.69506 22.70575 22.72614 22.78695 22.81535 31.53645 31.60581 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 N N 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 H H H -0.430394 -0.024023 0.139669 -0.478241 -0.434609 -0.410814 -0.466348 -0.097733 0.250006 0.256725 -0.315807 -0.108018 -0.104929 -0.359459 -0.326470 -0.690914 -0.696262 -0.291351 -0.235234 0.232496 0.200947 0.206588 0.203759 0.200218 0.211989 0.241140 0.229139 0.282459 0.205475 0.210212 0.191303 0.190988 0.236718 0.215640 0.208315 0.215213 0.220261 0.208255 0.261229 0.223828 0.228034 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 N N C C C C C C C C C C C C C C C C C -0.147934 -0.024023 0.139669 -0.044797 -0.024262 0.001394 0.003931 -0.097733 0.250006 0.256725 0.099880 -0.108018 0.086374 -0.168471 -0.065241 -0.030240 -0.052533 -0.067523 -0.007200 0.00000 1.67005941e+00 -2.40466764e-01 -2.68943137e-01 2.31294323e+02 -8.39257822e+00 2.62767685e+02 -1.91905350e+01 -3.13865456e+00 1.20597540e+02 -12.8122 -9.9942 -4.7504 -0.0007 0.0004 0.0005 18.2978 39.3654 53.0113 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0337 39.2445 52.9798 75.4669 90.9163 101.2219 150.1516 179.6921 191.2901 213.6180 229.6503 243.6864 279.2829 288.5516 300.8150 328.5767 368.5876 380.5775 394.9181 419.8172 430.7985 451.3396 496.3662 501.7144 510.7731 540.4191 589.2197 606.9197 617.0166 643.2867 671.8166 688.1835 761.2944 783.1881 810.6099 823.1475 831.5785 857.0687 868.2396 887.8828 905.5741 915.5600 920.0397 927.7524 943.7905 948.5431 962.4474 986.1708 988.1041 1025.9827 1030.9880 1078.9836 1093.5443 1113.0611 1125.2383 1131.4316 1140.4270 1153.4070 1164.0030 1165.4391 1179.6357 1199.9479 1233.1068 1239.4763 1250.4764 1259.9560 1279.6404 1292.6330 1307.4705 1327.1117 1334.3565 1338.3159 1339.5470 1348.5079 1352.3346 1379.8777 1389.4289 1395.3126 1401.4684 1415.7911 1441.4648 1450.9856 1458.7851 1466.2623 1467.8316 1469.3819 1472.1369 1477.0755 1481.4488 1481.9407 1488.2479 1507.9176 1550.2465 1572.8230 1617.2652 2940.3839 2947.8931 2956.1219 2971.6321 2975.4645 2975.8802 2978.2365 2980.9832 3014.8195 3036.8409 3040.4010 3049.7962 3056.4040 3063.3584 3071.6455 3076.2244 3079.9288 3108.0029 3131.2944 3150.1562 3166.8673 3537.2455 2.9201 3.0451 3.5831 3.0602 3.0105 2.6792 2.9208 2.4452 1.3042 1.8865 2.3846 1.6015 2.7624 3.5054 3.9836 2.2103 2.6877 3.1847 2.3712 3.5697 2.6275 3.0703 2.6399 3.7032 1.4380 3.6962 3.8662 4.4426 4.3091 4.6641 3.6859 3.8049 1.4153 2.8383 3.1485 3.1709 1.7686 3.1070 1.8894 2.1018 1.7317 1.2819 1.8609 1.6923 1.6691 1.3820 1.6242 2.6674 1.3291 3.1791 2.3896 1.8815 1.5978 2.0159 2.5134 1.1921 2.0808 2.1134 1.5633 1.3268 1.8417 1.8618 2.1900 1.2790 1.3208 1.3684 1.5965 1.5935 1.8651 1.5705 1.6556 1.4726 1.4189 1.4718 1.6139 1.2132 3.8070 1.9535 1.8274 3.1057 2.7875 1.1363 1.2398 1.0849 1.0484 1.6419 1.1032 1.1145 1.1119 1.0592 1.0569 2.9176 5.6644 5.3217 6.2259 1.0829 1.0641 1.0671 1.0358 1.0630 1.0379 1.0616 1.0650 1.0941 1.0945 1.1005 1.1022 1.0959 1.0995 1.0984 1.0995 1.0989 1.0860 1.0880 1.0941 1.0994 1.0744 0.0005 0.0028 0.0059 0.0103 0.0147 0.0162 0.0388 0.0465 0.0281 0.0507 0.0741 0.0560 0.1269 0.1720 0.2124 0.1406 0.2151 0.2718 0.2179 0.3707 0.2873 0.3685 0.3832 0.5492 0.2210 0.6360 0.7908 0.9642 0.9666 1.1372 0.9802 1.0617 0.4833 1.0257 1.2189 1.2659 0.7206 1.3447 0.8392 0.9762 0.8367 0.6331 0.9281 0.8582 0.8760 0.7326 0.8864 1.5284 0.7645 1.9717 1.4965 1.2906 1.1258 1.4715 1.8750 0.8991 1.5945 1.6565 1.2479 1.0618 1.5100 1.5795 1.9620 1.1577 1.2169 1.2799 1.5402 1.5688 1.8785 1.6297 1.7368 1.5540 1.5001 1.5769 1.7390 1.3610 4.3301 2.2408 2.1147 3.6678 3.4125 1.4095 1.5544 1.3742 1.3308 2.0887 1.4086 1.4326 1.4378 1.3705 1.3792 3.9087 8.0205 7.7565 9.5944 5.5162 5.4483 5.4941 5.3892 5.5447 5.4153 5.5477 5.5761 5.8590 5.9469 5.9937 6.0404 6.0315 6.0791 6.1057 6.1304 6.1417 6.1810 6.2854 6.3969 6.4961 7.9206 0.3338 0.3665 0.4431 0.2121 0.5293 0.5062 3.7010 0.4930 0.1735 0.6192 1.9957 0.3332 1.7768 0.9831 4.3894 0.4551 1.5955 0.9995 2.7913 1.2048 0.4802 2.2761 7.4987 4.2985 80.4080 3.8405 3.7450 28.5660 1.4169 4.1042 9.0367 2.1128 83.9120 2.0684 1.4087 4.7211 5.3194 6.1286 2.0246 5.1234 1.2401 7.2049 12.1501 1.8548 2.5176 2.4256 1.7161 14.1580 0.6864 0.2086 12.6121 0.1785 0.0236 6.3406 29.0272 2.1670 3.8399 30.0044 2.7459 0.8702 11.3312 0.7603 1.4444 5.7865 1.3898 3.2801 1.2550 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