Gaussian 09 GINC-KIMIK2020 CBGUSER 000170708 EM64L-G09RevD.01 6-Sep-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 218.1885999999999 0 1 AuxInfo=1/0/N:16,14,12,8,6,5,3,18,17,2,15,13,4,11,9,10,7,1/CRV:8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43NCCCCCC3CC3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s6;s1;s7;s9s10;s8;s7;s9;s10;s12;s13;s15s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s11;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31943.inp" -scrdir="/scratch/" chk=000170708.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 000170708 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 4 7 9 3 4 19 20 5 21 22 23 24 6 25 26 8 27 28 10 13 12 29 30 11 14 11 15 31 16 32 33 17 34 35 36 37 18 38 39 40 41 18 42 43 1.458 1.3714 1.3638 1.5321 1.5309 1.097 1.0974 1.5308 1.0965 1.0965 1.0958 1.0955 1.5314 1.097 1.0972 1.5303 1.097 1.0973 1.3966 1.3994 1.5293 1.0966 1.0967 1.3758 1.4776 1.423 1.409 1.0818 1.5202 1.0963 1.0962 1.3977 1.0846 1.0941 1.0946 1.0955 1.3996 1.0862 1.0945 1.0947 1.0947 1.3936 1.087 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 3 4 4 19 2 2 2 5 5 21 1 1 1 2 2 23 3 3 3 6 6 25 5 5 5 8 8 27 1 1 10 6 6 6 12 12 29 1 1 11 7 7 11 9 9 10 8 8 8 16 16 32 7 7 17 9 9 9 35 35 36 10 10 18 12 12 12 39 39 40 13 13 18 15 15 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 7 9 9 4 19 20 19 20 20 5 21 22 21 22 22 2 23 24 23 24 24 6 25 26 25 26 26 8 27 28 27 28 28 10 13 13 12 29 30 29 30 30 11 14 14 11 15 15 10 31 31 16 32 33 32 33 33 17 34 34 35 36 37 36 37 37 18 38 38 39 40 41 40 41 41 18 42 42 17 43 43 124.5453 124.6367 110.8178 113.0646 109.1953 109.3788 109.6188 109.1728 106.178 111.1261 109.6379 109.5036 109.5953 109.6399 107.2559 113.876 107.8487 107.9715 110.4932 110.5208 105.763 113.4341 109.4068 109.055 109.023 108.948 106.7574 113.4562 109.1511 108.7935 109.3852 109.0879 106.7476 106.7965 130.545 122.6585 111.2093 109.5674 109.4289 109.8607 109.5216 107.1635 107.6024 122.6112 129.7863 107.0552 118.7751 134.1697 107.7281 125.6458 126.6261 111.5014 109.9038 109.836 109.0304 109.243 107.2237 117.5542 122.0905 120.3548 111.5299 110.9745 110.714 108.8299 107.2551 107.371 119.1891 120.7896 120.0213 110.2674 111.0118 110.9905 108.0731 108.0831 108.3084 121.0326 119.4116 119.5557 120.7906 119.5189 119.6905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 4 4 9 9 4 4 7 7 4 4 4 19 19 19 20 20 20 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 1 1 13 13 1 1 10 10 6 6 6 29 29 29 30 30 30 1 1 14 14 1 1 1 11 11 11 7 7 15 15 7 7 11 11 8 8 8 32 32 32 33 33 33 7 7 34 34 10 10 38 38 13 13 42 42 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 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 4 4 4 4 4 4 7 7 7 7 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 23 24 2 23 24 10 13 10 13 11 14 11 14 5 21 22 5 21 22 5 21 22 1 23 24 1 23 24 1 23 24 6 25 26 6 25 26 6 25 26 8 27 28 8 27 28 8 27 28 12 29 30 12 29 30 12 29 30 11 15 11 15 17 34 17 34 16 32 33 16 32 33 16 32 33 10 31 10 31 35 36 37 35 36 37 9 31 9 31 18 38 18 38 39 40 41 39 40 41 39 40 41 18 42 18 42 17 43 17 43 15 43 15 43 -90.0072 33.0003 146.8589 89.8642 -147.1283 -33.2697 179.8713 -0.1113 -0.0155 -179.9981 -179.8794 0.2317 0.0072 -179.8816 -179.7389 58.9544 -58.466 57.9404 -63.3662 179.2134 -57.8576 -179.1642 63.4154 -177.4434 61.0048 -55.7104 -55.3596 -176.9115 66.3733 60.5597 -60.9922 -177.7073 179.1269 -58.9118 57.5173 -59.5415 62.4198 178.8489 57.9339 179.8952 -63.6757 -176.9997 60.7445 -55.3847 60.8255 -61.4303 -177.5595 -55.3303 -177.5861 66.2847 177.08 -61.2727 55.9513 -60.7942 60.8531 178.0771 55.6296 177.2769 -65.499 0.0173 -179.9874 -179.9984 -0.0032 -179.9984 0.2811 0.0214 -179.6991 -178.4731 -57.4518 60.2835 60.0508 -178.9279 -61.1927 -57.3987 63.6226 -178.6421 0.0039 -179.9723 179.8821 -0.0941 -55.5658 65.9564 -174.9129 124.572 -113.9058 5.225 -0.0132 179.9626 179.9926 -0.0316 -0.0195 179.9966 179.9742 -0.0097 -179.9056 60.3523 -60.1648 58.5648 -61.1773 178.3057 -58.3176 -178.0597 61.4232 -0.0172 -179.9376 179.7084 -0.2119 0.0237 179.993 -179.9923 -0.0229 -0.005 -179.9743 179.9153 -0.0541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 258 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 43 43 43 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= 62581 LenC2= 10295 LenP2D= 32417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.27D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00301 0.00346 0.00355 0.00363 0.00364 0.00386 0.00500 0.00975 0.01508 0.01740 0.01941 0.02017 0.02040 0.02060 0.02075 0.02107 0.02125 0.02134 0.02139 0.02150 0.03018 0.03452 0.03460 0.03469 0.03478 0.03546 0.03560 0.04084 0.04750 0.04808 0.04811 0.04818 0.04832 0.04872 0.05543 0.05570 0.05618 0.07167 0.07503 0.08212 0.08404 0.08439 0.08456 0.08458 0.08468 0.09701 0.12118 0.12259 0.12273 0.12279 0.12293 0.12298 0.12968 0.15823 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16038 0.16044 0.16071 0.16535 0.20775 0.21904 0.21906 0.21927 0.21970 0.22003 0.22103 0.22531 0.22970 0.23858 0.24384 0.24690 0.24899 0.27257 0.28995 0.29278 0.29339 0.29405 0.29493 0.29802 0.31161 0.33943 0.33983 0.33988 0.34003 0.34013 0.34020 0.34048 0.34065 0.34072 0.34086 0.34093 0.34106 0.34155 0.34187 0.34239 0.34278 0.34285 0.34304 0.34330 0.34963 0.35117 0.35177 0.35254 0.35411 0.35781 0.36106 0.38332 0.39457 0.40621 0.41506 0.44486 0.45424 0.46045 0.46410 0.47696 0.50703 0.51900 RFO step: Lambda=-2.23363997D-07. 1 2 3 0.00176423 0.00000301 0.00000000 0.00000221 0.00000069 0.00000069 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 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 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 2.77642 2.65403 2.67288 2.91835 2.92584 2.09422 2.09290 2.92029 2.09869 2.09880 2.09278 2.08839 2.92021 2.09756 2.09726 2.92011 2.09826 2.09832 2.72421 2.67008 2.92112 2.09822 2.09795 2.63908 2.83966 2.73394 2.68277 2.05770 2.91771 2.09630 2.09628 2.66591 2.07068 2.09250 2.09349 2.08246 2.66311 2.07100 2.08928 2.09089 2.09101 2.69527 2.07103 2.07099 2.17663 2.20598 1.89819 1.95834 1.91711 1.91765 1.90503 1.90440 1.85856 1.97281 1.91198 1.91071 1.90583 1.90449 1.85425 1.98144 1.89377 1.89588 1.91308 1.91301 1.86283 1.97622 1.90813 1.90639 1.90737 1.90814 1.85358 1.97853 1.90715 1.90731 1.90653 1.90636 1.85382 1.88010 2.27066 2.13239 1.97723 1.90907 1.90843 1.90555 1.90589 1.85359 1.90050 2.12649 2.25607 1.86340 2.07692 2.34287 1.88252 2.18461 2.21605 1.97243 1.90522 1.90497 1.91165 1.91162 1.85417 2.05236 2.12695 2.10388 1.96154 1.95840 1.91066 1.87519 1.87850 1.87585 2.07773 2.10247 2.10299 1.94683 1.93723 1.93736 1.88107 1.88096 1.87757 2.11425 2.08467 2.08426 2.11272 2.09066 2.07981 -1.40476 0.72671 2.74552 1.65415 -2.49757 -0.47876 3.08301 -0.06647 0.01169 -3.13780 -3.08097 0.07610 -0.01113 -3.13726 -3.11778 1.03589 -0.99090 1.04308 -1.08643 -3.11322 -0.99589 -3.12540 1.13099 3.13138 1.01067 -1.02843 -1.02259 3.13989 1.10079 1.00193 -1.11879 3.12530 -3.12640 -0.99536 1.02603 -0.99344 1.13760 -3.12420 1.02642 -3.12573 -1.10435 -3.12815 1.02422 -0.99742 1.02358 -1.10724 -3.12888 -0.99836 -3.12918 1.13236 -3.13251 -1.00244 1.02063 -1.00134 1.12872 -3.13139 1.01943 -3.13369 -1.11062 -0.00788 3.13238 3.14085 -0.00208 -3.12998 0.01209 0.00273 -3.13839 -3.13876 -1.00690 1.01279 1.01240 -3.13893 -1.11924 -1.00729 1.12456 -3.13893 0.00603 -3.13174 3.13065 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0.00019 0.00043 0.00032 -0.00021 -0.00033 -0.00039 -0.00045 -0.00035 -0.00035 -0.00041 -0.00031 -0.00047 -0.00054 -0.00044 -0.00114 -0.00025 0.00008 0.00097 -0.00341 -0.00339 -0.00329 -0.00476 -0.00474 -0.00464 0.00102 0.00010 0.00080 -0.00011 -0.00001 -0.00024 0.00023 0.00000 -0.00033 -0.00032 -0.00035 -0.00023 -0.00022 -0.00025 -0.00036 -0.00035 -0.00037 0.00007 0.00004 0.00018 0.00016 -0.00014 -0.00026 0.00009 -0.00003 0.00011 0.00023 0.00013 0.00026 2.77662 2.65413 2.67254 2.91843 2.92557 2.09428 2.09292 2.92038 2.09870 2.09876 2.09276 2.08846 2.92020 2.09759 2.09727 2.92021 2.09826 2.09832 2.72427 2.67007 2.92119 2.09822 2.09795 2.63917 2.83972 2.73400 2.68277 2.05768 2.91785 2.09627 2.09629 2.66593 2.07070 2.09256 2.09350 2.08249 2.66315 2.07100 2.08930 2.09090 2.09102 2.69526 2.07105 2.07100 2.17655 2.20596 1.89833 1.95853 1.91695 1.91735 1.90505 1.90468 1.85852 1.97244 1.91205 1.91077 1.90594 1.90453 1.85436 1.98130 1.89342 1.89580 1.91353 1.91306 1.86289 1.97632 1.90804 1.90632 1.90744 1.90806 1.85364 1.97836 1.90728 1.90733 1.90652 1.90634 1.85390 1.87997 2.27079 2.13239 1.97721 1.90904 1.90838 1.90556 1.90587 1.85370 1.90051 2.12689 2.25568 1.86340 2.07689 2.34289 1.88248 2.18463 2.21606 1.97241 1.90515 1.90498 1.91166 1.91160 1.85429 2.05237 2.12697 2.10385 1.96151 1.95870 1.91051 1.87505 1.87850 1.87586 2.07774 2.10247 2.10298 1.94678 1.93721 1.93733 1.88109 1.88099 1.87762 2.11425 2.08463 2.08431 2.11272 2.09062 2.07985 -1.40416 0.72754 2.74620 1.65554 -2.49594 -0.47728 3.08350 -0.06656 0.01151 -3.13855 -3.08081 0.07515 -0.01030 -3.13753 -3.11867 1.03506 -0.99195 1.04216 -1.08730 -3.11430 -0.99650 -3.12596 1.13022 3.13254 1.01204 -1.02742 -1.02150 3.14119 1.10173 1.00313 -1.11737 3.12636 -3.12797 -0.99684 1.02454 -0.99508 1.13605 -3.12576 1.02499 -3.12706 -1.10569 -3.12831 1.02410 -0.99772 1.02341 -1.10737 -3.12919 -0.99860 -3.12938 1.13199 -3.13458 -1.00452 1.01863 -1.00338 1.12668 -3.13335 1.01747 -3.13566 -1.11251 -0.00838 3.13205 3.14086 -0.00189 -3.12954 0.01240 0.00252 -3.13872 -3.13914 -1.00735 1.01244 1.01205 -3.13934 -1.11955 -1.00777 1.12402 -3.13936 0.00489 -3.13199 3.13073 -0.00615 -1.01723 1.09844 -3.10354 2.14191 -2.02560 0.05560 0.00215 3.13891 -3.13803 -0.00126 0.00094 -3.14026 3.14099 -0.00021 3.14094 1.04297 -1.04432 1.01280 -1.08517 3.11072 -1.01436 -3.11234 1.08356 -0.00228 3.14071 3.13897 -0.00123 -0.00075 3.14067 3.14045 -0.00132 0.00145 -3.13996 -3.14154 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000018 0.007978 0.001765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.817920e-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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 4 7 9 3 4 19 20 5 21 22 23 24 6 25 26 8 27 28 10 13 12 29 30 11 14 11 15 31 16 32 33 17 34 35 36 37 18 38 39 40 41 18 42 43 1.4692 1.4044 1.4144 1.5443 1.5483 1.1082 1.1075 1.5453 1.1106 1.1106 1.1075 1.1051 1.5453 1.11 1.1098 1.5453 1.1104 1.1104 1.4416 1.4129 1.5458 1.1103 1.1102 1.3965 1.5027 1.4467 1.4197 1.0889 1.544 1.1093 1.1093 1.4107 1.0958 1.1073 1.1078 1.102 1.4093 1.0959 1.1056 1.1065 1.1065 1.4263 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 7 3 3 3 4 4 19 2 2 2 5 5 21 1 1 1 2 2 23 3 3 3 6 6 25 5 5 5 8 8 27 1 1 10 6 6 6 12 12 29 1 1 11 7 7 11 9 9 10 8 8 8 16 16 32 7 7 17 9 9 9 35 35 36 10 10 18 12 12 12 39 39 40 13 13 18 15 15 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 7 9 9 9 4 4 9 9 4 4 7 7 4 4 4 19 19 19 20 20 20 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 1 1 13 13 1 1 10 10 6 6 6 29 29 29 30 30 30 1 1 14 14 1 1 1 11 11 11 7 7 15 15 7 7 11 11 8 8 8 32 32 32 33 33 33 7 7 34 34 10 10 38 38 13 13 42 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 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 4 4 4 4 4 4 7 7 7 7 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 23 24 2 23 24 10 13 10 13 11 14 11 14 5 21 22 5 21 22 5 21 22 1 23 24 1 23 24 1 23 24 6 25 26 6 25 26 6 25 26 8 27 28 8 27 28 8 27 28 12 29 30 12 29 30 12 29 30 11 15 11 15 17 34 17 34 16 32 33 16 32 33 16 32 33 10 31 10 31 35 36 37 35 36 37 9 31 9 31 18 38 18 38 39 40 41 39 40 41 39 40 41 18 42 18 42 17 43 17 43 15 43 15 -80.4868 41.6373 157.3068 94.7758 -143.1001 -27.4306 176.6435 -3.8086 0.6696 -179.7826 -176.5264 4.36 -0.638 -179.7516 -178.6358 59.3522 -56.7747 59.7643 -62.2477 -178.3745 -57.0604 -179.0724 64.8007 179.415 57.9071 -58.9244 -58.5899 179.9022 63.0706 57.4061 -64.1017 179.0667 -179.1294 -57.0301 58.7869 -56.9199 65.1794 -179.0035 58.8093 -179.0914 -63.2744 -179.2296 58.6836 -57.1481 58.6466 -63.4401 -179.2719 -57.2018 -179.2886 64.8797 -179.4793 -57.4355 58.478 -57.3728 64.6711 -179.4154 58.4089 -179.5472 -63.6337 -0.4512 179.4723 179.9574 -0.119 -179.3345 0.6925 0.1567 -179.8164 -179.8376 -57.6913 58.0288 58.006 -179.8477 -64.1276 -57.7137 64.4326 -179.8473 0.3455 -179.4354 179.3729 -0.4079 -58.0878 63.13 -177.6312 122.9953 -115.7868 3.452 0.0649 179.8407 -179.8417 -0.066 0.0546 -179.91 179.9524 -0.0121 179.982 59.7762 -59.8151 58.0424 -62.1634 178.2453 -58.0981 -178.3039 62.1048 -0.1343 179.9474 179.8391 -0.0792 -0.0353 179.9617 179.9292 -0.0737 0.0771 -179.9199 -180.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1885999999999 AuxInfo=1/0/N:16,14,12,8,6,5,3,18,17,2,15,13,4,11,9,10,7,1/CRV:8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43NCCCCCC3CC3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s6;s1;s7;s9s10;s8;s7;s9;s10;s12;s13;s15s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s11;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.505219 0.000000 3.863228 1.532096 0.000000 1.457981 1.530875 2.555121 0.000000 5.030994 2.526086 1.530758 3.904678 0.000000 6.378074 3.908819 2.559850 5.114008 1.531370 0.000000 1.371415 3.374716 4.749723 2.504825 5.815214 7.187231 0.000000 7.589932 5.084727 3.929333 6.434665 2.559763 1.530267 8.324175 0.000000 1.363810 3.368914 4.714867 2.499200 5.789270 7.153107 2.251709 8.316361 0.000000 2.222249 4.468211 5.929142 3.634622 6.923339 8.355179 1.396647 9.435809 2.260563 0.000000 2.210818 4.454022 5.898857 3.620714 6.897490 8.323758 2.267462 9.419137 1.375821 1.423009 0.000000 8.885841 6.396910 5.082133 7.635318 3.906297 2.524594 9.641406 1.529255 9.640895 10.806976 10.793726 0.000000 2.516771 3.788431 4.958941 3.110884 5.951337 7.229418 1.399390 8.322882 3.621676 2.453218 3.611780 9.579011 0.000000 2.493027 3.651768 4.721762 2.989136 5.740722 6.982067 3.659581 8.143502 1.477558 3.713815 2.584147 9.403810 4.971173 0.000000 3.549484 5.645502 7.093205 4.883892 8.015123 9.451221 2.414649 10.467299 3.655292 1.409016 2.608535 11.848710 2.830633 5.084680 0.000000 10.106957 7.602044 6.403578 8.933493 5.078896 3.878145 10.806381 2.520689 10.830250 11.926462 11.927675 1.520217 10.716654 10.604219 12.914666 0.000000 3.719293 5.112191 6.296719 4.492585 7.185965 8.468506 2.391993 9.473645 4.597253 2.800360 4.194005 10.739474 1.397749 6.039935 2.428566 11.806336 0.000000 4.115158 5.897434 7.234272 5.213534 8.114913 9.486143 2.763909 10.469643 4.612613 2.422355 3.812466 11.802875 2.429846 6.088555 1.399619 12.844837 1.393586 0.000000 2.734187 1.096977 2.157743 2.162093 2.741759 4.181907 3.729030 5.198322 3.168091 4.552168 4.264730 6.584136 4.410257 3.186123 5.786451 7.698179 5.660072 6.242458 0.000000 2.766020 1.097433 2.160435 2.156721 2.744117 4.175722 3.197887 5.168586 3.775081 4.326287 4.600920 6.537075 3.313820 4.366320 5.312060 7.632592 4.516590 5.375986 1.754583 0.000000 4.140456 2.163033 1.096472 2.793163 2.161314 2.803094 5.228297 4.242375 4.787060 6.326335 6.088500 5.236496 5.620234 4.486997 7.589902 6.625901 7.002015 7.865421 2.508755 3.066795 0.000000 4.160924 2.161335 1.096495 2.787297 2.161901 2.791352 4.860866 4.204166 5.210798 6.164622 6.329882 5.175294 4.801991 5.394167 7.232474 6.547978 6.108567 7.192620 3.063548 2.510065 1.765740 0.000000 2.075094 2.172350 2.821687 1.095848 4.230071 5.280881 2.645841 6.649730 3.303506 3.946985 4.237609 7.746488 2.791722 3.949685 5.021185 9.083690 4.164338 5.092431 3.074256 2.504310 3.164417 2.608235 0.000000 2.076392 2.172426 2.781357 1.095483 4.207100 5.248578 3.310101 6.645854 2.645837 4.248854 3.931759 7.749137 4.058848 2.631172 5.574829 9.108926 5.415201 6.044646 2.546299 3.070728 2.571089 3.092539 1.747343 0.000000 5.140601 2.752464 2.159329 4.184842 1.097043 2.154940 6.021356 2.804856 5.664719 6.970492 6.767547 4.225754 6.361347 5.444582 8.108834 5.243206 7.582313 8.364627 2.511122 3.069960 2.503824 3.065792 4.749780 4.401152 0.000000 5.141185 2.735939 2.154951 4.168690 1.097227 2.154111 5.688722 2.761176 6.009999 6.805888 6.967014 4.167067 5.637059 6.198033 7.757046 5.160165 6.751231 7.718650 3.047593 2.495418 3.062269 2.507699 4.389937 4.715061 1.761112 0.000000 6.580681 4.219449 2.806088 5.268966 2.156579 1.097032 7.543671 2.158613 7.229547 8.672083 8.488024 2.766692 7.730173 6.850974 9.860174 4.181846 9.036937 10.007100 4.389689 4.729190 2.602939 3.142533 5.507114 5.173321 2.485737 3.058005 0.000000 6.543448 4.178054 2.759055 5.210495 2.152169 1.097292 7.246747 2.154993 7.469071 8.510188 8.617622 2.720975 7.112051 7.429350 9.545787 4.133642 8.322502 9.446972 4.698124 4.358286 3.091780 2.538980 5.146292 5.390590 3.055501 2.512305 1.761043 0.000000 7.711239 5.244893 4.251446 6.653893 2.816269 2.160631 8.517417 1.096613 8.279515 9.519993 9.374649 2.163482 8.665942 7.985354 10.588317 2.766677 9.822451 10.711327 5.125716 5.391269 4.462340 4.765728 7.034979 6.814955 2.615970 3.114185 2.492408 3.061815 0.000000 7.633619 5.166870 4.191199 6.570021 2.772990 2.158961 8.205497 1.096747 8.442227 9.318824 9.439846 2.159258 8.070682 8.445180 10.239547 2.740536 9.117786 10.134435 5.342533 5.015375 4.746151 4.370921 6.723932 6.951438 3.115902 2.521100 3.063353 2.517069 1.765008 0.000000 3.255487 5.396144 6.828455 4.618293 7.771583 9.202579 3.315943 10.257380 2.190391 2.243196 1.081769 11.647573 4.614359 2.962884 3.053492 12.750503 5.029976 4.407675 5.067858 5.574945 6.947636 7.328071 5.282402 4.808002 7.537537 7.870575 9.318868 9.562229 10.131740 10.302541 0.000000 8.973538 6.536750 5.162555 7.671321 4.169260 2.747340 9.651501 2.163806 9.846623 10.892027 10.988596 1.096314 9.455637 9.713288 11.887335 2.144724 10.588132 11.733895 6.896544 6.624403 5.378451 5.020686 7.626174 7.820179 4.730915 4.339383 3.092967 2.484777 3.070534 2.516461 11.900520 0.000000 9.061175 6.618262 5.235080 7.767372 4.213685 2.768812 9.937794 2.162858 9.728228 11.083063 10.951611 1.096200 9.987652 9.337932 12.206027 2.147362 11.217966 12.252097 6.746632 6.929087 5.157596 5.393919 7.927641 7.726225 4.428593 4.718288 2.558021 3.059664 2.504435 3.066855 11.771143 1.765009 0.000000 2.869748 3.455551 4.364385 2.925283 5.355062 6.509736 2.178870 7.624444 4.164536 3.440495 4.442946 8.799588 1.084644 5.350539 3.915228 9.962048 2.159269 3.411120 4.287780 2.941452 5.094727 4.019226 2.327992 3.900690 5.923742 5.017230 7.052546 6.273012 8.076352 7.361676 5.494570 8.592052 9.231744 0.000000 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5.032292 3.898760 2.440435 3.992659 5.769367 4.825554 6.923024 6.150124 7.897537 7.237396 5.574329 8.585129 9.149653 0.000000 2.885040 3.395855 4.366084 3.038245 5.314941 6.506345 4.146425 7.636233 2.179833 4.388980 3.362963 8.887346 5.376076 1.107304 5.774403 10.077302 6.529612 6.695896 2.753676 4.185431 4.076521 5.145671 4.091097 2.598358 4.943960 5.866862 6.305646 7.045752 7.389893 8.037679 3.779032 9.286559 8.733873 5.629395 0.000000 2.915087 4.180651 5.043801 3.152923 6.309716 7.372721 4.157997 8.689593 2.178025 4.366333 3.324977 9.830696 5.397193 1.107830 5.742178 11.152752 6.533254 6.677521 3.963025 4.993984 4.643817 5.530281 3.904450 2.445012 6.188655 6.884272 7.100518 7.703075 8.611099 9.119360 3.717221 10.077134 9.622174 5.670281 1.785704 0.000000 3.444200 4.872365 5.997288 4.157107 7.027055 8.255553 4.423756 9.401221 2.139277 4.129958 2.754959 10.664611 5.816667 1.101993 5.395679 11.854724 6.743062 6.567821 4.336004 5.498845 5.745022 6.655749 5.074572 3.771893 6.681916 7.490715 8.064226 8.738721 9.153080 9.759908 2.694056 11.040137 10.509459 6.333188 1.783160 1.781857 0.000000 4.488032 6.572042 8.064514 5.898800 8.955766 10.430516 3.466297 11.429323 4.268542 2.189525 2.985957 12.880992 3.978522 5.605306 1.095924 13.936960 3.462390 2.180465 6.598496 6.198381 8.568559 8.257608 6.164667 6.552305 8.970970 8.695411 10.818894 10.586920 11.439482 11.231461 3.050542 13.009731 13.190474 5.074202 6.285294 6.237311 5.638496 0.000000 11.178889 8.666195 7.359165 9.925574 6.098881 4.780215 11.838513 3.540111 12.025680 13.048411 13.129658 2.204535 11.641296 11.873686 13.999467 1.105600 12.703026 13.830315 8.802517 8.790550 7.454439 7.463597 9.992860 10.012034 6.269402 6.265170 4.933730 4.939975 3.820008 3.818479 13.992617 2.529564 2.529883 10.815409 10.967989 11.973236 12.750546 14.947632 0.000000 10.364601 7.859402 6.721480 9.225190 5.319861 4.283166 10.862945 2.843801 11.267302 12.042996 12.250794 2.198242 10.568267 11.300991 12.879077 1.106453 11.518008 12.627990 8.011505 7.784112 7.066563 6.835932 9.296112 9.493784 5.508826 5.200230 4.811482 4.470703 3.166883 2.615818 13.127867 2.548212 3.108197 9.772260 10.423475 11.527341 12.180162 13.816669 1.787058 0.000000 10.368550 7.855260 6.725678 9.232906 5.317349 4.285196 11.049104 2.844245 11.089084 12.146192 12.144470 2.198382 10.981429 10.902378 13.105873 1.106513 12.035993 13.045176 7.799167 7.972788 6.848782 7.073920 9.478332 9.339150 5.206024 5.489602 4.474361 4.816515 2.618422 3.163974 12.937117 3.108328 2.547941 10.275309 9.931764 11.129845 11.698904 13.988752 1.787035 1.785514 0.000000 4.701552 5.635752 6.645153 5.275965 7.384869 8.590783 3.413134 9.524019 5.691235 3.929964 5.343117 10.805197 2.170539 7.136114 3.452251 11.838909 1.095941 2.184246 6.288925 4.845554 7.493679 6.324239 4.863501 6.295021 7.881333 6.796094 9.265647 8.356626 9.908898 9.074088 6.190364 10.623464 11.345345 2.506331 7.492442 7.501746 7.801020 4.355686 12.757985 11.517056 12.190735 0.000000 5.282245 6.892652 8.205609 6.378116 8.986201 10.364329 3.898569 11.287550 5.707538 3.433791 4.788129 12.682266 3.452546 7.200189 2.172892 13.685852 2.181449 1.095919 7.233093 6.217175 8.936546 8.130421 6.281349 7.276473 9.239138 8.482485 10.950153 10.315517 11.485394 10.892999 5.255806 12.645660 13.159814 4.354995 7.746867 7.722659 7.536206 2.509774 14.669248 13.401868 13.891684 2.498654 0.000000 0.8334851 0.1206107 0.1094040 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= 219 219 219 219 219 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 62581 LenC2= 10255 LenP2D= 32157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.75D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 219 219 219 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -716.126830312215 -716.261166497084 -0.134336184869 -716.512044256978 -0.250877759894 -716.524035162254 -0.011990905276 -716.565420580174 -0.041385417920 -716.565945619636 -0.000525039462 -716.566034122760 -0.000088503124 -716.566059475735 -0.000025352974 -716.565927238513 0.000132237222 -716.565926938215 0.000000300297 -716.565927621523 -0.000000683307 -716.565927675833 -0.000000054310 -716.565927686225 -0.000000010392 -716.565927686620 -0.000000000395 -716.565927686657 -0.000000000037 -716.565927686680 -0.000000000023 -716.565927687 16 7.138538792360e+02 -4.111870217137e+03 1.456802452679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16500523e+00 5.60276198e-01 3.13516104e-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 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 1 1 1 -0.039008510 -0.009533155 0.023058584 0.000135096 -0.000787125 0.001420330 0.002929964 -0.000622951 -0.005636865 0.000998402 0.000015861 0.003228172 -0.002886302 0.000155575 0.003578374 0.004513684 -0.000536206 -0.003488416 -0.011503991 -0.017658746 0.008551845 0.002298090 0.002091527 0.009385940 0.010546384 0.017865180 -0.011534823 0.029148508 -0.002287694 -0.013648443 0.019432522 0.013793126 -0.012956370 0.000465177 -0.000808133 -0.005708942 -0.005128349 -0.003469631 0.003108600 0.000142671 0.006985040 -0.001473214 0.006189647 0.000265947 -0.003007593 -0.006631593 -0.000573962 0.001167770 -0.013903111 -0.011176255 0.009663679 0.017762120 0.005217776 -0.009985355 0.000624269 0.005121819 -0.005070567 0.001484544 -0.005895526 -0.002973814 -0.001626024 0.007083301 0.004556645 -0.000821104 -0.004983349 0.006780142 -0.001505635 -0.005582898 0.004558521 -0.003688273 0.006056481 0.002465191 0.000848045 0.004892886 -0.006512959 0.001690456 -0.006648857 -0.004120864 -0.002085654 0.006869774 0.004011836 -0.000509888 -0.004813039 0.006668627 -0.000931382 0.004600793 -0.006624019 0.001345522 -0.006840276 -0.004110816 0.002855375 0.003269483 -0.002253520 0.001883772 -0.003932199 0.006703977 -0.000490142 0.006742818 0.004434368 -0.006253751 -0.002279382 0.003428680 -0.008366554 0.001532900 -0.001503618 -0.003373678 0.004848973 0.007121797 0.003180480 0.001862503 -0.001904764 0.005295825 0.002589897 -0.003172727 -0.008053864 -0.001165002 0.001097181 0.000726650 -0.006296804 -0.003668867 -0.001278716 0.003957293 -0.006133675 -0.000941608 -0.005841665 0.001835339 0.004490926 -0.004086097 -0.001335367 0.039008510 0.007738167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -716.578417384205 -716.578464267152 -0.000046882947 -716.578399776129 0.000064491022 -716.578395542443 0.000004233687 -716.578400731151 -0.000005188708 -716.578400748406 -0.000000017255 -716.578400803903 -0.000000055497 -716.578400805683 -0.000000001780 -716.578400805725 -0.000000000042 -716.578400805756 -0.000000000031 -716.578400806 10 7.126508507646e+02 -4.077420672533e+03 1.440343257501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -14.034068 -9.939876 -9.931585 -9.921718 -9.901932 -9.898738 -9.897174 -9.894270 -9.891629 -9.891424 -9.889299 -9.888867 -9.888722 -9.888496 -9.886780 -9.885270 -9.879503 -9.878078 -0.893449 -0.758096 -0.737784 -0.723807 -0.703229 -0.684572 -0.670371 -0.653570 -0.625025 -0.610808 -0.583594 -0.543990 -0.531445 -0.520523 -0.518555 -0.511588 -0.493379 -0.455888 -0.437505 -0.426437 -0.412038 -0.401496 -0.400131 -0.391232 -0.383191 -0.375572 -0.373859 -0.370285 -0.356097 -0.355359 -0.350797 -0.344783 -0.337277 -0.331930 -0.323736 -0.315828 -0.315644 -0.300335 -0.294578 -0.293235 -0.283640 -0.280967 -0.280898 -0.275083 -0.273887 -0.263757 -0.232114 -0.184371 -0.166973 -0.031901 -0.000331 0.034614 0.065895 0.077196 0.083473 0.089923 0.097285 0.103431 0.109441 0.115635 0.119107 0.127422 0.131068 0.133163 0.136488 0.141627 0.143719 0.148720 0.149917 0.153537 0.159146 0.160934 0.168144 0.169651 0.175135 0.177988 0.180118 0.185588 0.191162 0.191550 0.194775 0.204674 0.210859 0.213423 0.222208 0.224202 0.233323 0.235670 0.238414 0.243788 0.246819 0.252802 0.263532 0.268905 0.277958 0.278580 0.286920 0.300261 0.303023 0.304961 0.308961 0.311789 0.313898 0.321930 0.331741 0.341732 0.342661 0.358484 0.361661 0.364646 0.371154 0.371672 0.377464 0.385635 0.390866 0.392541 0.400100 0.409917 0.413897 0.419458 0.427552 0.433570 0.442736 0.448344 0.451068 0.459473 0.464156 0.467372 0.490594 0.499647 0.502352 0.505054 0.515147 0.529357 0.538541 0.549305 0.562809 0.569869 0.592741 0.614898 0.625510 0.638270 0.658197 0.673027 0.697928 0.729240 0.747702 0.752252 0.781875 0.804055 0.837401 0.872165 0.875567 0.878485 0.924250 0.935031 0.943483 0.954807 0.965568 0.976318 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-0.03867 0.08668 0.01012 0.04005 -0.00857 -0.00238 0.04553 -0.04172 0.02513 -0.07128 0.01033 0.03356 -0.03858 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.15916 0.83103 0.81964 0.73743 0.99950 0.97576 1.11646 0.15381 0.08743 0.34391 1.17430 0.81419 0.72474 0.61929 0.85475 0.92316 0.88003 0.04762 0.22518 0.12758 1.17430 0.81423 0.72263 0.62168 0.85932 0.91181 0.88290 0.04561 0.18717 0.14255 1.17430 0.81421 0.73017 0.66729 0.78594 0.96181 0.89417 0.05689 0.20920 0.14224 1.17431 0.81421 0.72353 0.62117 0.85947 0.91287 0.87944 0.05348 0.20621 0.14407 1.17431 0.81422 0.72392 0.61783 0.86022 0.91047 0.88083 0.05205 0.19245 0.14610 1.17431 0.81393 0.75892 0.32941 0.86534 0.88302 0.85263 -0.00332 -0.04854 0.14518 1.17432 0.81424 0.72486 0.61225 0.85981 0.91036 0.87954 0.04347 0.19243 0.14298 1.17440 0.81417 0.76347 0.28229 0.88414 0.84365 0.82742 -0.00127 -0.12816 0.15407 1.17432 0.81395 0.75400 0.40648 0.88727 0.91192 0.82242 -0.08102 -0.12007 0.13464 1.17426 0.81413 0.73528 0.57555 0.89507 0.89798 0.85865 0.19976 0.14048 0.27652 1.17431 0.81428 0.72450 0.60703 0.85469 0.91202 0.88211 0.05860 0.18753 0.14120 1.17432 0.81413 0.74649 0.52173 0.90757 0.90212 0.82446 0.17317 0.04373 0.25084 1.17417 0.81434 0.72183 0.71827 0.92785 0.88420 0.92836 0.23266 0.17914 0.22962 1.17437 0.81408 0.74936 0.55425 0.89797 0.91103 0.80515 0.18643 0.08432 0.24203 1.17426 0.81436 0.72493 0.68444 0.89185 0.91192 0.89512 0.18306 0.22495 0.19097 1.17440 0.81417 0.75192 0.53350 0.87659 0.92517 0.80190 0.02533 0.13223 0.20405 1.17440 0.81418 0.75189 0.52343 0.88781 0.91568 0.80448 0.10953 0.06547 0.20463 0.51314 0.27748 0.51315 0.25924 0.51371 0.29354 0.51341 0.29358 0.51380 0.26455 0.51570 0.26309 0.51366 0.28905 0.51354 0.28785 0.51367 0.29619 0.51359 0.29551 0.51346 0.29782 0.51346 0.29686 0.51430 0.22824 0.51415 0.29073 0.51419 0.29106 0.51654 0.25248 0.50837 0.26107 0.50750 0.25978 0.50889 0.24281 0.51638 0.24838 0.51136 0.27288 0.51090 0.27876 0.51090 0.27915 0.51658 0.26667 0.51664 0.26590 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 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 H H H -0.224133 -0.390826 -0.362197 -0.436215 -0.388772 -0.372395 0.229129 -0.354254 0.385814 0.296091 -0.567668 -0.356287 -0.358563 -0.810433 -0.418980 -0.695864 -0.239267 -0.251503 0.209378 0.227611 0.192759 0.193012 0.221647 0.221212 0.197290 0.198613 0.190139 0.190895 0.188716 0.189678 0.257459 0.195119 0.194750 0.230973 0.230560 0.232717 0.248299 0.235240 0.215758 0.210339 0.209951 0.216750 0.217457 0.00000 -1.09527370e+00 5.99259194e-01 2.88909251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7839 1.5232 0.7343 3.2572 -117.3950 -103.0432 -113.7993 2.0468 -3.6592 -1.3784 -5.9825 8.3693 -2.3868 2.0468 -3.6592 -1.3784 87.8284 1.0088 5.6761 44.9012 3.8455 -24.9381 21.0632 2.8097 2.2778 -0.2942 -11696.5302 -1485.3161 -414.5222 -169.3690 -232.4614 -127.6353 -39.3987 3.1653 -28.3707 -2132.6672 -2059.0958 -336.7726 -27.6013 -15.6573 -29.7662 0 -716.5784008 7.089E-9 3.557E-5 -4.4478408,6.22234,-1.7744992,1.5217678,-2.7205253,-1.0248074 C01 [X(C17H25N1)] -1.0952737 0.5992592 0.2889093 @ 0.000023952 0.000098107 -0.000113541 0.000075721 0.000005904 0.000005791 0.000005993 0.000004595 0.000000548 -0.000113381 -0.000001209 0.000043657 -0.000041113 -0.000024410 -0.000017203 0.000030090 0.000008961 0.000019404 0.000001218 -0.000170806 0.000038630 0.000011250 -0.000000092 0.000009502 0.000026871 -0.000057694 0.000129606 0.000082194 0.000018610 0.000010089 -0.000110176 0.000010612 -0.000103531 -0.000018721 -0.000009975 -0.000006105 0.000035204 0.000044651 -0.000025626 0.000046746 0.000033937 -0.000029953 -0.000037227 -0.000011501 0.000047884 -0.000013013 -0.000003227 0.000008353 -0.000002303 -0.000011448 0.000010075 0.000013314 0.000018621 -0.000003126 -0.000012252 0.000012897 -0.000023880 -0.000018851 -0.000019493 0.000001465 0.000000797 0.000022061 0.000011808 -0.000007342 0.000000510 0.000015793 0.000057492 -0.000005690 -0.000024825 0.000005314 0.000039397 -0.000001371 0.000001621 0.000013598 -0.000017987 0.000008735 -0.000013334 -0.000001185 -0.000005493 0.000014407 0.000006296 -0.000006850 -0.000003931 0.000017006 -0.000003715 0.000007139 -0.000018197 0.000010695 -0.000016702 -0.000007790 -0.000013177 0.000009004 -0.000009733 0.000004796 -0.000005559 0.000018537 0.000001599 0.000019098 0.000014624 -0.000015754 -0.000004200 0.000008185 -0.000022313 -0.000002106 -0.000023114 -0.000058626 0.000011602 -0.000000397 0.000040933 -0.000005674 0.000002872 -0.000000245 0.000007636 -0.000009408 0.000000583 0.000002711 0.000019948 0.000011888 -0.000016906 -0.000000190 0.000006244 0.000007911 -0.000013258 0.000003123 -0.000007524 0.000008439 -0.000005825 -0.000020490 0.000001908 218.1885999999999 AuxInfo=1/0/N:16,14,12,8,6,5,3,18,17,2,15,13,4,11,9,10,7,1/CRV:8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43NCCCCCC3CC3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s6;s1;s7;s9s10;s8;s7;s9;s10;s12;s13;s15s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s11;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000170708 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:16,14,12,8,6,5,3,18,17,2,15,13,4,11,9,10,7,1/CRV:8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43NCCCCCC3CC3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s6;s1;s7;s9s10;s8;s7;s9;s10;s12;s13;s15s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s11;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32557.inp" -scrdir="/scratch/" chk=000170708-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 000170708 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000188 0.000043 0.065890 0.018144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.299606e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.8481624377 230 532 230 67 67 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 43 43 43 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 0 218.1885999999999 AuxInfo=1/0/N:16,14,12,8,6,5,3,18,17,2,15,13,4,11,9,10,7,1/CRV:8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43NCCCCCC3CC3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s6;s1;s7;s9s10;s8;s7;s9;s10;s12;s13;s15s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s11;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.524270 0.000000 3.885947 1.544326 0.000000 1.469216 1.548287 2.566973 0.000000 5.100162 2.576934 1.545349 3.953306 0.000000 6.435884 3.960392 2.580657 5.147589 1.545310 0.000000 1.404450 3.337861 4.724375 2.545801 5.799562 7.179286 0.000000 7.682387 5.159478 3.964453 6.497282 2.582545 1.545254 8.337119 0.000000 1.414429 3.484977 4.846786 2.573946 5.984629 7.334624 2.291440 8.535619 0.000000 2.298531 4.491245 5.967730 3.719855 6.977412 8.416672 1.441589 9.517689 2.298411 0.000000 2.286918 4.538819 6.004144 3.709783 7.051090 8.474713 2.318274 9.603030 1.396539 1.446741 0.000000 9.004928 6.505986 5.162492 7.729389 3.965463 2.581841 9.700832 1.545787 9.872653 10.928116 10.998387 0.000000 2.554462 3.703876 4.871501 3.154658 5.835300 7.130772 1.412945 8.231891 3.677827 2.498807 3.671724 9.554473 0.000000 2.549735 3.864667 4.959396 3.081723 6.075098 7.289948 3.723248 8.499300 1.502685 3.774254 2.620052 9.750352 5.053482 0.000000 3.632290 5.645186 7.102623 4.974758 8.017490 9.466520 2.465342 10.492566 3.703539 1.419659 2.640863 11.922098 2.882635 5.154132 0.000000 10.258982 7.736161 6.505041 9.057660 5.159234 3.960737 10.890790 2.576698 11.094440 12.070259 12.161254 1.543983 10.711455 10.988251 13.004358 0.000000 3.772304 5.028027 6.202869 4.549710 7.041873 8.343134 2.415166 9.342850 4.654687 2.834209 4.249040 10.679942 1.410737 6.123806 2.468540 11.757971 0.000000 4.187240 5.853372 7.189911 5.293772 8.033893 9.422712 2.802862 10.403317 4.665110 2.438045 3.852005 11.798984 2.470899 6.165417 1.409255 12.851024 1.426274 0.000000 2.771707 1.108213 2.185159 2.179697 2.827090 4.260817 3.702442 5.300062 3.307031 4.581004 4.365185 6.700372 4.335761 3.447959 5.788692 7.836861 5.579557 6.197542 0.000000 2.761923 1.107514 2.185033 2.178710 2.806141 4.256017 3.095476 5.278728 3.857875 4.281360 4.636570 6.692721 3.141874 4.556045 5.231276 7.817542 4.337731 5.241414 1.775215 0.000000 4.179377 2.183135 1.110580 2.806393 2.179468 2.800185 5.245958 4.249227 4.933667 6.408764 6.223889 5.271105 5.590619 4.726038 7.653670 6.679915 6.973409 7.883462 2.533696 3.100831 0.000000 4.158239 2.182238 1.110635 2.784787 2.178512 2.813815 4.825046 4.249777 5.306393 6.188729 6.407237 5.283552 4.714332 5.573445 7.233712 6.683243 6.018050 7.149309 3.100460 2.549848 1.776747 0.000000 2.101872 2.185099 2.795666 1.107451 4.233044 5.261217 2.736841 6.665018 3.374433 4.072548 4.342453 7.801610 2.909235 4.010849 5.164592 9.175373 4.294642 5.240034 3.095649 2.537758 3.134658 2.553812 0.000000 2.101681 2.183315 2.802725 1.105128 4.251648 5.273460 3.396326 6.688592 2.712840 4.372267 4.036211 7.816967 4.161746 2.675098 5.714728 9.199351 5.536694 6.184471 2.530458 3.092566 2.586022 3.113086 1.775517 0.000000 5.231648 2.798547 2.180734 4.247640 1.109978 2.180133 6.014837 2.817292 5.891215 7.034388 6.945040 4.254976 6.248058 5.834448 8.114240 5.282076 7.435258 8.279001 2.593326 3.111211 2.542355 3.094945 4.773863 4.455966 0.000000 5.227659 2.810708 2.179326 4.240580 1.109822 2.180587 5.667778 2.806633 6.220350 6.852950 7.126757 4.253599 5.493968 6.549739 7.739556 5.273713 6.565619 7.603210 3.165697 2.583953 3.094544 2.526683 4.417639 4.783592 1.775165 0.000000 6.614749 4.248341 2.815089 5.272273 2.180245 1.110353 7.530988 2.179736 7.386147 8.730167 8.624678 2.805583 7.641615 7.125431 9.882187 4.247108 8.931775 9.960033 4.441071 4.789024 2.576914 3.151426 5.455468 5.162932 2.530834 3.095943 0.000000 6.602665 4.249614 2.803219 5.255229 2.180390 1.110383 7.249281 2.179636 7.643336 8.578401 8.765129 2.813562 7.031112 7.713602 9.571751 4.250613 8.216183 9.400854 4.794481 4.460855 3.109406 2.578788 5.132549 5.434960 3.095791 2.541356 1.776077 0.000000 7.773217 5.275355 4.256398 6.684838 2.809476 2.181607 8.488467 1.110331 8.474490 9.559602 9.527717 2.179458 8.527528 8.335972 10.564883 2.803760 9.639120 10.590257 5.181010 5.444655 4.454846 4.788071 7.025027 6.827788 2.587723 3.121649 2.540255 3.096469 0.000000 7.770747 5.284253 4.253130 6.677373 2.816994 2.181030 8.248568 1.110189 8.707723 9.431130 9.664464 2.179607 7.993959 8.850845 10.285790 2.801715 8.989841 10.076771 5.496074 5.168364 4.784624 4.434639 6.781940 7.040009 3.151880 2.584436 3.096064 2.532458 1.775752 0.000000 3.335291 5.498909 6.955304 4.711774 7.957373 9.385432 3.376557 10.478058 2.210834 2.274545 1.088887 11.882047 4.684620 2.987294 3.095486 13.015904 5.097410 4.457531 5.191314 5.630514 7.104333 7.422412 5.387500 4.911467 7.753659 8.063541 9.487503 9.736460 10.326809 10.565693 0.000000 9.124090 6.685133 5.275018 7.799831 4.252290 2.806624 9.753381 2.178461 10.102795 11.053912 11.223323 1.109313 9.482052 10.068277 12.007580 2.181650 10.583798 11.784187 7.050708 6.825759 5.437268 5.160221 7.713976 7.923656 4.787897 4.451046 3.122013 2.581466 3.093489 2.534665 12.160716 0.000000 9.127868 6.679581 5.279688 7.808268 4.248409 2.809039 9.958347 2.178271 9.904176 11.164837 11.107152 1.109305 9.937053 9.620863 12.248306 2.181620 11.141254 12.226790 6.809213 7.038131 5.152285 5.469197 7.930739 7.738280 4.437562 4.783189 2.575427 3.138977 2.532148 3.093406 11.955075 1.774616 0.000000 2.899635 3.352642 4.243399 2.958722 5.194555 6.367520 2.198134 7.490003 4.229784 3.498373 4.513768 8.740500 1.095755 5.442261 3.978345 9.924458 2.182202 3.464489 4.200064 2.759846 5.032293 3.898760 2.440435 3.992659 5.769367 4.825554 6.923024 6.150124 7.897537 7.237396 5.574329 8.585129 9.149653 0.000000 2.885040 3.395855 4.366084 3.038245 5.314941 6.506345 4.146425 7.636232 2.179833 4.388980 3.362963 8.887345 5.376076 1.107304 5.774403 10.077301 6.529612 6.695896 2.753675 4.185431 4.076520 5.145670 4.091098 2.598357 4.943960 5.866861 6.305646 7.045753 7.389893 8.037679 3.779032 9.286558 8.733873 5.629395 0.000000 2.915087 4.180651 5.043801 3.152923 6.309716 7.372721 4.157997 8.689592 2.178025 4.366333 3.324977 9.830696 5.397193 1.107830 5.742178 11.152751 6.533254 6.677520 3.963025 4.993984 4.643816 5.530280 3.904450 2.445012 6.188655 6.884272 7.100518 7.703076 8.611098 9.119360 3.717222 10.077133 9.622173 5.670281 1.785704 0.000000 3.444201 4.872365 5.997289 4.157107 7.027055 8.255553 4.423757 9.401221 2.139278 4.129958 2.754960 10.664611 5.816668 1.101993 5.395680 11.854724 6.743062 6.567821 4.336004 5.498845 5.745021 6.655748 5.074573 3.771893 6.681916 7.490715 8.064227 8.738722 9.153080 9.759908 2.694056 11.040137 10.509459 6.333189 1.783160 1.781857 0.000000 4.488032 6.572042 8.064515 5.898801 8.955767 10.430516 3.466297 11.429322 4.268542 2.189525 2.985957 12.880992 3.978523 5.605306 1.095925 13.936960 3.462390 2.180464 6.598496 6.198382 8.568559 8.257608 6.164667 6.552306 8.970970 8.695411 10.818894 10.586921 11.439483 11.231461 3.050542 13.009731 13.190474 5.074202 6.285294 6.237311 5.638496 0.000000 11.178888 8.666195 7.359164 9.925574 6.098881 4.780215 11.838513 3.540112 12.025680 13.048412 13.129658 2.204536 11.641296 11.873686 13.999467 1.105600 12.703026 13.830316 8.802517 8.790550 7.454440 7.463598 9.992860 10.012034 6.269401 6.265169 4.933730 4.939975 3.820008 3.818480 13.992617 2.529565 2.529883 10.815410 10.967989 11.973236 12.750546 14.947633 0.000000 10.364600 7.859402 6.721479 9.225189 5.319861 4.283166 10.862946 2.843801 11.267302 12.042996 12.250793 2.198242 10.568266 11.300991 12.879077 1.106454 11.518007 12.627991 8.011505 7.784112 7.066563 6.835932 9.296112 9.493783 5.508825 5.200229 4.811482 4.470702 3.166883 2.615818 13.127867 2.548213 3.108197 9.772259 10.423475 11.527341 12.180162 13.816669 1.787058 0.000000 10.368549 7.855260 6.725677 9.232905 5.317349 4.285196 11.049104 2.844245 11.089084 12.146191 12.144469 2.198382 10.981429 10.902377 13.105872 1.106513 12.035993 13.045176 7.799167 7.972787 6.848783 7.073920 9.478332 9.339150 5.206023 5.489601 4.474361 4.816515 2.618422 3.163974 12.937116 3.108329 2.547941 10.275309 9.931763 11.129844 11.698904 13.988752 1.787035 1.785514 0.000000 4.701552 5.635751 6.645153 5.275965 7.384869 8.590782 3.413133 9.524019 5.691234 3.929964 5.343116 10.805197 2.170539 7.136113 3.452250 11.838908 1.095941 2.184246 6.288925 4.845554 7.493678 6.324239 4.863500 6.295021 7.881333 6.796094 9.265646 8.356626 9.908898 9.074088 6.190364 10.623463 11.345345 2.506330 7.492441 7.501745 7.801020 4.355686 12.757985 11.517056 12.190734 0.000000 5.282245 6.892652 8.205609 6.378116 8.986201 10.364328 3.898568 11.287549 5.707538 3.433791 4.788128 12.682265 3.452546 7.200189 2.172892 13.685852 2.181449 1.095919 7.233092 6.217175 8.936545 8.130420 6.281349 7.276473 9.239138 8.482485 10.950153 10.315517 11.485394 10.892998 5.255806 12.645660 13.159814 4.354995 7.746867 7.722658 7.536207 2.509774 14.669248 13.401867 13.891683 2.498654 0.000000 C17H25N 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 0 218.1885999999999 AuxInfo=1/0/N:16,14,12,8,6,5,3,18,17,2,15,13,4,11,9,10,7,1/CRV:8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43NCCCCCC3CC3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s6;s1;s7;s9s10;s8;s7;s9;s10;s12;s13;s15s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s11;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8334851 0.1206107 0.1094040 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= 62581 LenC2= 10255 LenP2D= 32157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.75D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 219 219 219 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -716.168358072696 -716.280010493306 -0.111652420610 -716.508094575633 -0.228084082327 -716.015165833976 0.492928741657 -716.522510773462 -0.507344939487 -716.578024288439 -0.055513514976 -716.578346930715 -0.000322642276 -716.578364421664 -0.000017490949 -716.578376326082 -0.000011904418 -716.578442217663 -0.000065891581 -716.578442457065 -0.000000239402 -716.578442456274 0.000000000791 -716.578442645934 -0.000000189660 -716.578442655456 -0.000000009522 -716.578442655890 -0.000000000435 -716.578442655960 -0.000000000070 -716.578442655934 0.000000000026 -716.578442656 17 7.126507266734e+02 -4.077420559276e+03 1.440343227509e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206459. IVT= 180484 IEndB= 180484 NGot= 939524096 MDV= 586480718 LenX= 586480718 LenY= 586427377 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= 26565 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038558. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.88D+02 1.23D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.08D+02 2.52D+00. 129 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 5.14D-01 6.58D-02. 127 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.46D-04 8.72D-04. 59 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.63D-08 1.35D-05. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.15D-12 1.05D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 8.19D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.85D-15 Solved reduced A of dimension 578 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.197 -18.814 212.451 -22.322 -6.312 132.376 344.912 -43.028 410.255 -64.742 -20.475 232.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2930.500S Wed Sep 6 03:19:56 2017 -14.03407 -9.93988 -9.93159 -9.92171 -9.90193 -9.89874 -9.89718 -9.89427 -9.89163 -9.89142 -9.88930 -9.88887 -9.88872 -9.88850 -9.88678 -9.88527 -9.87950 -9.87808 -0.89345 -0.75810 -0.73779 -0.72381 -0.70323 -0.68457 -0.67037 -0.65357 -0.62502 -0.61081 -0.58359 -0.54399 -0.53145 -0.52052 -0.51855 -0.51159 -0.49338 -0.45589 -0.43751 -0.42644 -0.41204 -0.40150 -0.40013 -0.39123 -0.38319 -0.37557 -0.37386 -0.37028 -0.35610 -0.35536 -0.35080 -0.34478 -0.33728 -0.33193 -0.32374 -0.31583 -0.31565 -0.30033 -0.29458 -0.29324 -0.28364 -0.28097 -0.28090 -0.27508 -0.27389 -0.26376 -0.23211 -0.18437 -0.16697 -0.03190 -0.00033 0.03461 0.06589 0.07720 0.08347 0.08992 0.09729 0.10343 0.10944 0.11563 0.11911 0.12742 0.13107 0.13316 0.13648 0.14163 0.14372 0.14872 0.14992 0.15354 0.15914 0.16093 0.16815 0.16965 0.17513 0.17799 0.18012 0.18559 0.19116 0.19155 0.19478 0.20468 0.21086 0.21342 0.22221 0.22420 0.23332 0.23567 0.23841 0.24379 0.24682 0.25280 0.26353 0.26891 0.27796 0.27858 0.28693 0.30026 0.30303 0.30496 0.30896 0.31179 0.31390 0.32193 0.33174 0.34173 0.34266 0.35849 0.36166 0.36465 0.37115 0.37167 0.37746 0.38564 0.39087 0.39254 0.40010 0.40991 0.41390 0.41946 0.42755 0.43357 0.44274 0.44834 0.45106 0.45948 0.46415 0.46737 0.49059 0.49965 0.50235 0.50505 0.51514 0.52936 0.53855 0.54931 0.56282 0.56987 0.59275 0.61489 0.62551 0.63828 0.65820 0.67303 0.69792 0.72924 0.74770 0.75227 0.78188 0.80406 0.83740 0.87216 0.87557 0.87848 0.92425 0.93503 0.94348 0.95481 0.96556 0.97632 0.97840 0.98349 0.99874 1.00686 1.01268 1.03279 1.04240 1.05027 1.07293 1.08077 1.08529 1.09578 1.09865 1.11934 1.13245 1.13602 1.14728 1.16219 1.16670 1.17409 1.17885 1.19188 1.20713 1.22365 1.24822 1.28973 1.30524 1.31330 1.35251 1.36855 1.42902 1.47570 1.52103 1.58667 22.32071 22.47272 22.48808 22.54472 22.56146 22.58469 22.59641 22.61457 22.63379 22.64494 22.66791 22.67693 22.68256 22.68746 22.69704 22.75714 22.80219 31.55540 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 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 H H H -0.224148 -0.390884 -0.362207 -0.436183 -0.388797 -0.372400 0.229216 -0.354278 0.385800 0.296075 -0.567703 -0.356281 -0.358584 -0.810458 -0.419007 -0.695853 -0.239292 -0.251505 0.209393 0.227630 0.192770 0.193021 0.221642 0.221217 0.197300 0.198624 0.190145 0.190901 0.188723 0.189686 0.257484 0.195118 0.194748 0.230980 0.230576 0.232726 0.248306 0.235239 0.215754 0.210337 0.209949 0.216759 0.217458 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 N C C C C C C C C C C C C C C C C C -0.224148 0.046139 0.023583 0.006676 0.007127 0.008646 0.229216 0.024132 0.385800 0.296075 -0.310218 0.033586 -0.127604 -0.098850 -0.183767 -0.059813 -0.022533 -0.034047 0.00000 -1.07702120e+00 6.42887145e-01 2.62620484e-01 2.31196682e+02 -1.88138419e+01 2.12450771e+02 -2.23217517e+01 -6.31206564e+00 1.32376252e+02 -3.4120 -0.0006 -0.0006 0.0005 3.3656 9.1284 18.8643 33.5376 46.9987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6378 33.4790 46.5653 50.8732 73.4469 95.3275 100.9106 123.3151 144.0098 147.4806 158.2374 161.9883 167.4724 235.3342 249.5898 260.1072 288.2525 293.6189 313.0371 385.1103 432.9279 436.0986 477.3144 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