Gaussian 09 GINC-KIMIK2125 CBGUSER 000033227 EM64L-G09RevD.01 2-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 242.20999999999987 0 1 AuxInfo=1/0/N:11,8,16,17,6,20,19,13,18,15,14,10,4,7,3,12,2,9,5,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3/rA:47NCCCC3CCCC3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s3;s5;s5;s6;s9;s10;s9;s12s13;s1;s1;s12;s14;s18s19;s2;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7569.inp" -scrdir="/scratch/" chk=000033227.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 000033227 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 7 16 17 3 4 5 21 6 8 22 7 23 24 9 10 11 25 26 27 28 29 30 31 12 14 13 32 33 34 35 15 18 15 36 19 37 38 39 40 41 42 43 44 20 45 20 46 47 1.4591 1.4636 1.4636 1.5667 1.5518 1.5241 1.0967 1.5436 1.5364 1.0992 1.5334 1.0951 1.0924 1.3907 1.3833 1.5246 1.0951 1.0955 1.0982 1.0945 1.0955 1.0952 1.0947 1.4151 1.4044 1.3918 1.083 1.0939 1.0945 1.095 1.4044 1.4044 1.3953 1.0862 1.3951 1.0848 1.088 1.0941 1.0961 1.0972 1.0958 1.0961 1.0959 1.3951 1.088 1.3919 1.0862 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 7 7 16 3 3 3 4 4 5 2 2 2 6 6 8 2 2 2 7 7 23 2 2 9 3 3 3 11 11 25 1 1 1 4 4 27 3 3 3 29 29 30 5 5 12 5 5 13 6 6 6 33 33 34 9 9 15 10 10 15 9 9 19 12 12 13 1 1 1 39 39 40 1 1 1 42 42 43 12 12 20 14 14 20 18 18 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 16 17 17 4 5 21 5 21 21 6 8 22 8 22 22 7 23 24 23 24 24 9 10 10 11 25 26 25 26 26 4 27 28 27 28 28 29 30 31 30 31 31 12 14 14 13 32 32 33 34 35 34 35 35 15 18 18 15 36 36 19 37 37 13 38 38 39 40 41 40 41 41 42 43 44 43 44 44 20 45 45 20 46 46 19 47 47 110.5752 110.5881 110.3252 110.3811 114.2302 106.9011 113.6754 102.4745 108.2548 114.3875 111.1409 106.5445 111.2868 106.5718 106.3615 112.686 112.6278 106.9132 110.9418 107.5561 105.647 121.0901 116.3296 122.5803 113.3853 109.7383 110.501 107.2288 108.6283 107.1197 110.1755 111.2238 108.5454 109.9154 110.0768 106.8376 110.5048 111.3075 112.1872 106.5652 107.196 108.8379 118.3455 122.376 119.2784 119.0709 123.8482 117.0525 111.6464 111.1039 109.9199 108.6809 107.3704 107.9766 119.284 119.2809 121.4351 120.0403 120.055 119.9033 120.6738 123.2335 116.0809 120.679 120.542 118.7789 112.0146 112.5827 110.2918 109.3945 104.6751 107.4921 110.6291 112.1506 110.6242 108.3881 106.4733 108.3725 120.6786 120.5387 118.7827 120.0506 120.0026 119.9462 120.0377 119.9578 120.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 16 16 16 17 17 17 7 7 7 17 17 17 7 7 7 16 16 16 4 4 4 5 5 5 21 21 21 3 3 3 5 5 5 21 21 21 3 3 4 4 21 21 2 2 2 8 8 8 22 22 22 2 2 2 6 6 6 22 22 22 2 2 2 23 23 23 24 24 24 2 2 10 10 2 2 9 9 3 3 3 25 25 25 26 26 26 5 5 14 14 5 5 12 12 5 5 32 32 9 9 18 18 9 9 15 15 10 10 36 36 9 9 37 37 12 12 45 45 14 14 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 4 27 28 4 27 28 39 40 41 39 40 41 42 43 44 42 43 44 6 8 22 6 8 22 6 8 22 7 23 24 7 23 24 7 23 24 9 10 9 10 9 10 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 1 27 28 1 27 28 1 27 28 12 14 12 14 13 32 13 32 33 34 35 33 34 35 33 34 35 15 18 15 18 19 37 19 37 15 36 15 36 13 38 13 38 20 45 20 45 12 38 12 38 20 46 20 46 19 47 19 47 18 47 18 47 -61.8578 60.2831 177.5438 175.6398 -62.2193 55.0414 73.1378 -50.6481 -170.7046 -164.2063 72.0078 -48.0488 -177.0041 61.8531 -59.2663 60.3476 -60.7952 178.0854 -71.6587 55.4029 170.8666 57.9067 -175.0316 -59.568 177.6264 -55.3119 60.1517 -170.0078 63.5549 -52.0498 60.13 -66.3073 178.0881 -56.4405 177.1222 61.5176 86.5961 -93.3928 -145.5004 34.5107 -32.3606 147.6506 -177.3502 -57.4824 60.4254 55.6632 175.531 -66.5612 -59.8911 59.9767 177.8845 160.002 41.7995 -80.4337 -71.2588 170.5387 48.3056 44.4252 -73.7773 163.9895 -179.351 57.7382 -59.6769 -52.0158 -174.9266 67.6583 63.0697 -59.8411 -177.2562 179.9952 0.0091 -0.0166 179.9973 -179.9829 2.0151 0.0284 -177.9736 -67.8 53.703 173.1575 170.9124 -67.5847 51.8698 55.4595 176.9625 -63.583 -0.0047 -179.9903 179.9818 -0.0038 -179.9949 -1.2932 0.0191 178.7209 -0.0186 -179.5775 178.1183 -1.4407 0.0138 179.9192 179.9991 -0.0955 -0.0185 -179.9805 179.9962 0.0342 -0.0021 -179.9092 179.5575 -0.3496 -0.0123 179.7031 -178.8032 0.9121 0.0257 -179.9202 179.9883 0.0424 -0.0102 179.9357 -179.7257 0.2202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75967 LenC2= 13780 LenP2D= 43525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.67D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00241 0.00293 0.00403 0.00432 0.00568 0.00613 0.00851 0.00907 0.01010 0.01588 0.01987 0.02009 0.02063 0.02085 0.02093 0.02098 0.02121 0.02161 0.02163 0.02168 0.02177 0.02201 0.02238 0.02529 0.02642 0.03341 0.03426 0.03693 0.03833 0.04418 0.04745 0.04802 0.04824 0.05016 0.05135 0.05389 0.05409 0.05466 0.05571 0.05581 0.06032 0.07056 0.07080 0.07463 0.07515 0.08466 0.08607 0.09483 0.12226 0.12333 0.12974 0.14239 0.15842 0.15958 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16011 0.16021 0.16038 0.16067 0.16150 0.16237 0.16965 0.17701 0.17857 0.18131 0.19103 0.20989 0.21712 0.21997 0.22078 0.22345 0.22722 0.23214 0.24193 0.24917 0.25338 0.25823 0.27986 0.28127 0.29161 0.29362 0.29604 0.30424 0.31035 0.33768 0.33882 0.33965 0.34003 0.34111 0.34124 0.34152 0.34162 0.34184 0.34214 0.34227 0.34259 0.34276 0.34300 0.34323 0.34357 0.34405 0.34491 0.34545 0.35011 0.35040 0.35051 0.35254 0.35260 0.35312 0.35444 0.35733 0.36497 0.36966 0.38774 0.39722 0.41725 0.43136 0.43823 0.44144 0.45766 0.45988 0.46319 0.46980 0.47643 0.49648 RFO step: Lambda=-1.83865829D-08. 1 2 0.00047755 0.00000020 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.80332 2.79107 2.79263 2.98842 2.93283 2.90326 2.09971 2.93459 2.92617 2.09858 2.91608 2.08848 2.08997 2.74553 2.65059 2.91938 2.09336 2.09532 2.12447 2.08988 2.08734 2.09202 2.09074 2.74551 2.71777 2.69969 2.06895 2.08898 2.09128 2.08950 2.70851 2.71170 2.63308 2.07051 2.64023 2.06780 2.07218 2.08428 2.11937 2.08779 2.08837 2.11785 2.08739 2.63641 2.07285 2.70153 2.07072 2.07028 1.97833 1.94887 1.94503 1.96105 1.92859 1.84549 1.99787 1.84526 1.87490 1.96314 1.94101 1.85821 1.95600 1.86562 1.87312 1.96605 1.95278 1.88356 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0.00016 0.00014 0.00019 0.00015 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00004 0.00002 0.00003 0.00007 0.00004 0.00008 0.00005 0.00007 0.00004 0.00008 0.00009 0.00009 0.00001 0.00002 0.00002 0.00007 0.00008 0.00008 0.00000 -0.00002 -0.00002 0.00006 0.00005 0.00004 0.00002 0.00001 0.00000 -0.00012 -0.00005 -0.00007 -0.00009 -0.00002 -0.00004 -0.00014 -0.00007 -0.00009 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00007 -0.00009 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00001 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0.00006 -0.00005 -0.00009 -0.00002 0.00004 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00004 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00005 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00012 -0.00003 -0.00001 -0.00001 -0.00001 0.00007 -0.00014 0.00007 0.00004 0.00003 0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00005 0.00002 0.00001 -0.00001 -0.00004 -0.00004 0.00006 -0.00010 0.00004 -0.00002 0.00002 0.00005 -0.00004 0.00001 -0.00002 -0.00007 -0.00001 0.00002 0.00004 0.00004 -0.00001 -0.00003 0.00003 -0.00005 -0.00003 0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00005 -0.00003 0.00004 0.00001 -0.00007 0.00000 -0.00003 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00016 -0.00017 -0.00018 -0.00003 -0.00004 -0.00005 0.00085 0.00083 0.00082 0.00071 0.00069 0.00068 -0.00006 -0.00008 -0.00010 0.00013 0.00011 0.00008 0.00065 0.00067 0.00063 0.00046 0.00047 0.00043 0.00054 0.00055 0.00051 -0.00005 -0.00009 -0.00006 0.00008 0.00005 0.00008 0.00007 0.00003 0.00006 0.00018 0.00005 0.00005 -0.00008 0.00008 -0.00005 0.00067 0.00062 0.00064 0.00064 0.00059 0.00061 0.00066 0.00061 0.00063 0.00042 0.00045 0.00039 0.00045 0.00049 0.00043 0.00046 0.00050 0.00044 -0.00014 -0.00010 -0.00013 -0.00009 -0.00005 -0.00008 -0.00016 -0.00012 -0.00015 -0.00011 -0.00011 0.00002 0.00002 0.00007 0.00012 -0.00007 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00006 0.00007 0.00006 0.00003 0.00004 0.00003 0.00004 -0.00003 0.00001 -0.00003 0.00000 0.00007 0.00008 0.00002 0.00003 -0.00003 -0.00001 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 0.00000 -0.00001 -0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 2.80331 2.79109 2.79263 2.98848 2.93278 2.90317 2.09968 2.93463 2.92618 2.09855 2.91607 2.08851 2.08997 2.74550 2.65060 2.91942 2.09336 2.09531 2.12444 2.08989 2.08733 2.09201 2.09074 2.74550 2.71779 2.69968 2.06896 2.08899 2.09128 2.08949 2.70851 2.71174 2.63313 2.07050 2.64024 2.06779 2.07218 2.08429 2.11936 2.08779 2.08836 2.11782 2.08739 2.63642 2.07285 2.70157 2.07072 2.07028 1.97821 1.94884 1.94502 1.96104 1.92858 1.84556 1.99773 1.84533 1.87493 1.96317 1.94103 1.85818 1.95598 1.86565 1.87310 1.96610 1.95279 1.88357 1.88944 1.91375 1.85481 2.09529 2.12365 2.06373 1.98390 1.89877 1.91108 1.89754 1.90693 1.86162 1.97473 1.94652 1.87362 1.90177 1.89962 1.86361 1.94011 1.93945 1.95041 1.87516 1.87496 1.88037 2.08619 2.14572 2.05127 2.13211 2.08823 2.06279 1.95352 1.93535 1.93667 1.88089 1.87504 1.87928 2.08866 2.08852 2.10600 2.09982 2.08233 2.10103 2.12202 2.08858 2.07257 2.09583 2.07809 2.10926 1.92806 1.97259 1.90965 1.88670 1.87909 1.88496 1.91509 1.97928 1.91353 1.88293 1.88636 1.88415 2.11396 2.06790 2.10132 2.10306 2.09255 2.08758 2.08753 2.10292 2.09273 -1.14703 1.00435 3.04005 2.92213 -1.20967 0.82602 1.05927 -1.05713 3.12500 -3.00789 1.15891 -0.94215 -3.05387 1.12253 -0.98469 0.99738 -1.10940 3.06656 -0.95698 1.25333 -2.99484 1.29769 -2.77518 -0.74016 -2.96180 -0.75149 1.28353 -2.90175 1.24796 -0.78657 1.16321 -0.97027 -3.00480 -0.89680 -3.03027 1.21838 1.35152 -1.75487 -2.69688 0.47992 -0.65377 2.52303 -2.90533 -0.78847 1.23991 1.17559 -2.99074 -0.96236 -0.87194 1.24491 -3.00989 3.01691 0.92940 -1.17165 -1.05202 -3.13953 1.04260 0.99105 -1.09647 3.08566 -2.99985 1.10745 -0.91865 -0.83106 -3.00695 1.25014 1.18545 -0.99044 -3.01654 -3.10413 0.03911 0.00346 -3.13649 3.10153 -0.05101 -0.00547 3.12518 -1.10569 0.99531 3.08302 3.05995 -1.12223 0.96549 1.03455 3.13555 -1.05992 0.00151 -3.13915 3.14154 0.00088 3.13736 -0.00027 -0.00261 -3.14025 0.00239 -3.13986 -3.12841 0.01252 -0.00468 3.13987 3.13597 -0.00267 0.00002 3.14038 -3.14062 -0.00027 0.00282 3.14141 -3.13810 0.00049 0.00341 -3.13762 3.14108 0.00005 0.00069 3.14060 -3.13963 0.00027 -0.00240 3.14087 3.13863 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.003135 0.000478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.599594e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 7 16 17 3 4 5 21 6 8 22 7 23 24 9 10 11 25 26 27 28 29 30 31 12 14 13 32 33 34 35 15 18 15 36 19 37 38 39 40 41 42 43 44 20 45 20 46 47 1.4835 1.477 1.4778 1.5814 1.552 1.5363 1.1111 1.5529 1.5485 1.1105 1.5431 1.1052 1.106 1.4529 1.4026 1.5449 1.1078 1.1088 1.1242 1.1059 1.1046 1.1071 1.1064 1.4529 1.4382 1.4286 1.0948 1.1054 1.1067 1.1057 1.4333 1.435 1.3934 1.0957 1.3971 1.0942 1.0966 1.103 1.1215 1.1048 1.1051 1.1207 1.1046 1.3951 1.0969 1.4296 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 7 7 16 3 3 3 4 4 5 2 2 2 6 6 8 2 2 2 7 7 23 2 2 9 3 3 3 11 11 25 1 1 1 4 4 27 3 3 3 29 29 30 5 5 12 5 5 13 6 6 6 33 33 34 9 9 15 10 10 15 9 9 19 12 12 13 1 1 1 39 39 40 1 1 1 42 42 43 12 12 20 14 14 20 18 18 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 16 17 17 4 5 21 5 21 21 6 8 22 8 22 22 7 23 24 23 24 24 9 10 10 11 25 26 25 26 26 4 27 28 27 28 28 29 30 31 30 31 31 12 14 14 13 32 32 33 34 35 34 35 35 15 18 18 15 36 36 19 37 37 13 38 38 39 40 41 40 41 41 42 43 44 43 44 44 20 45 45 20 46 46 19 47 47 113.35 111.6619 111.4419 112.3599 110.4999 105.7391 114.4693 105.7258 107.4236 112.4795 111.212 106.4677 112.0704 106.8921 107.322 112.6465 111.8858 107.92 108.2574 109.652 106.275 120.0476 121.6818 118.2407 113.6705 108.7902 109.4944 108.7233 109.2586 106.6638 113.1472 111.5281 107.3497 108.9615 108.8381 106.7777 111.1619 111.1202 111.7528 107.4404 107.4259 107.7346 119.5318 122.9407 117.5275 122.1625 119.6453 118.1892 111.9274 110.8868 110.9608 107.7675 107.4339 107.6764 119.6697 119.6635 120.6668 120.3107 119.3089 120.3804 121.5847 119.665 118.7499 120.0837 119.0655 120.8506 110.4671 113.0227 109.4128 108.0997 107.6678 108.0004 109.7284 113.4028 109.638 107.8831 108.0814 107.953 121.1219 118.4806 120.3974 120.4957 119.8934 119.6109 119.6064 120.4879 119.9056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 16 16 16 17 17 17 7 7 7 17 17 17 7 7 7 16 16 16 4 4 4 5 5 5 21 21 21 3 3 3 5 5 5 21 21 21 3 3 4 4 21 21 2 2 2 8 8 8 22 22 22 2 2 2 6 6 6 22 22 22 2 2 2 23 23 23 24 24 24 2 2 10 10 2 2 9 9 3 3 3 25 25 25 26 26 26 5 5 14 14 5 5 12 12 5 5 32 32 9 9 18 18 9 9 15 15 10 10 36 36 9 9 37 37 12 12 45 45 14 14 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 4 27 28 4 27 28 39 40 41 39 40 41 42 43 44 42 43 44 6 8 22 6 8 22 6 8 22 7 23 24 7 23 24 7 23 24 9 10 9 10 9 10 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 1 27 28 1 27 28 1 27 28 12 14 12 14 13 32 13 32 33 34 35 33 34 35 33 34 35 15 18 15 18 19 37 19 37 15 36 15 36 13 38 13 38 20 45 20 45 12 38 12 38 20 46 20 46 19 47 19 47 18 47 18 -65.711 57.5549 174.1922 167.4272 -69.3069 47.3303 60.6425 -60.6162 179.0021 -172.38 66.3613 -54.0205 -174.9704 64.321 -56.4124 57.1384 -63.5702 175.6964 -54.8687 71.7721 -171.6273 74.3262 -159.033 -42.4325 -169.7294 -43.0886 73.512 -166.2553 71.5078 -45.0639 66.6421 -55.5948 -172.1665 -51.3865 -173.6235 69.8049 77.4258 -100.5491 -154.5228 27.5023 -37.4631 144.562 -166.5011 -45.2118 71.0049 67.3199 -171.3907 -55.1741 -49.996 71.2933 -172.49 172.8326 53.2249 -67.1534 -60.3022 -179.9099 59.7118 56.7562 -62.8516 176.7701 -171.8707 63.4581 -52.6275 -47.611 -172.2822 71.6322 67.9303 -56.7408 -172.8264 -177.8468 2.2476 0.1971 -179.7085 177.7006 -2.9292 -0.3097 179.0606 -63.352 57.0261 176.6437 175.3213 -64.3007 55.317 59.272 179.65 -60.7324 0.0847 -179.8623 179.9953 0.0483 179.7591 -0.0159 -0.1482 -179.9232 0.133 -179.9055 -179.246 0.7155 -0.2664 179.902 179.6801 -0.1516 0.0029 179.9328 -179.9436 -0.0137 0.163 179.9916 -179.7981 0.0305 0.1957 -179.772 179.9727 0.005 0.04 179.9441 -179.8885 0.0156 -0.1387 179.9566 179.829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:11,8,16,17,6,20,19,13,18,15,14,10,4,7,3,12,2,9,5,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3/rA:47NCCCC3CCCC3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s3;s5;s5;s6;s9;s10;s9;s12s13;s1;s1;s12;s14;s18s19;s2;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.845855 0.000000 5.008990 1.566701 0.000000 2.454237 1.551811 2.560484 0.000000 4.427756 1.524062 2.595611 2.574933 0.000000 5.538069 2.614249 1.543585 3.215225 3.136572 0.000000 1.459054 2.568026 3.934519 1.533361 3.094168 4.667265 0.000000 5.167907 2.559577 1.536416 2.980720 3.936431 2.542671 4.335101 0.000000 5.508771 2.538867 3.403195 3.799759 1.390714 4.097114 4.093841 4.717289 0.000000 4.327300 2.471120 3.394039 2.876586 1.383300 3.359727 3.279732 4.738113 2.432989 0.000000 6.903918 3.974784 2.564203 4.599015 4.538063 1.524583 6.099970 3.012102 5.296544 4.807369 0.000000 6.366091 3.824377 4.646641 4.921475 2.409467 5.045394 5.038965 6.049941 1.415141 2.808622 6.197069 0.000000 5.360710 3.761880 4.622208 4.230378 2.391949 4.451514 4.386930 6.046710 2.808771 1.391762 5.769969 2.432907 0.000000 6.100451 2.932166 3.565678 4.330252 2.449126 4.615276 4.641668 4.600748 1.404424 3.724114 5.610669 2.432896 4.213125 0.000000 6.288572 4.285318 5.133230 5.079124 2.762400 5.180100 5.147219 6.601449 2.432974 2.414165 6.393005 1.404435 1.395310 3.712219 0.000000 1.463623 4.320127 5.191018 2.889654 5.284822 5.819594 2.402503 4.907558 6.368727 5.390554 6.999968 7.408213 6.568238 6.736322 7.480150 0.000000 1.463555 4.968833 6.288965 3.760835 5.299597 6.875530 2.402635 6.508490 6.187626 5.148126 8.289181 6.866191 5.934085 6.772998 6.741258 2.402558 0.000000 7.568285 4.971739 5.695606 6.166868 3.691579 6.195631 6.209345 7.031688 2.432918 4.212967 7.202537 1.404414 3.723924 2.788868 2.449932 8.579105 7.958044 0.000000 7.344397 4.327229 4.859397 5.706796 3.717848 5.850751 5.891489 5.839369 2.432668 4.865600 6.705967 2.808435 5.060711 1.395119 4.212801 8.006561 7.875350 2.414087 0.000000 7.997208 5.174093 5.784383 6.495432 4.198924 6.539009 6.572746 6.943463 2.808590 5.060786 7.426299 2.432736 4.865589 2.414225 3.723764 8.842652 8.410457 1.395140 1.391878 0.000000 4.015947 1.096728 2.157875 2.084748 2.138396 3.520023 2.671720 2.719391 2.663400 3.310546 4.718698 4.045249 4.480727 2.569687 4.769051 4.346508 4.989432 4.987261 3.896959 4.930016 0.000000 5.901728 2.154921 1.099237 3.479988 2.798991 2.135151 4.694997 2.126124 3.151624 3.807885 2.766156 4.365382 4.845026 3.026600 5.071514 6.126264 7.092642 5.209672 4.161841 5.127850 2.438135 0.000000 2.663228 2.217017 2.863681 1.095143 2.918757 2.954268 2.179663 3.385500 4.285114 2.737271 4.334431 5.238257 4.052212 5.038280 5.129051 3.184841 4.021599 6.578200 6.417564 7.079139 3.035626 3.877293 0.000000 2.695692 2.141923 2.682293 1.092411 3.480662 3.476676 2.134265 2.486927 4.602299 3.924450 4.633344 5.834914 5.296609 4.880369 6.107305 2.530010 4.065909 7.012248 6.243272 7.185624 2.368334 3.640188 1.742995 0.000000 5.853910 2.841209 2.173380 3.616322 2.784604 1.095073 4.893521 3.487244 3.628145 2.799738 2.124271 4.330166 3.651706 4.367333 4.328029 6.375106 7.081532 5.484830 5.512096 5.989862 3.809832 2.458653 3.302819 4.145418 0.000000 4.974262 2.875773 2.183435 2.910353 3.488797 1.095547 4.356718 2.847674 4.675612 3.401419 2.142808 5.588536 4.559273 5.334033 5.525657 5.223548 6.354948 6.849667 6.641582 7.302564 3.857729 3.056959 2.333829 3.140266 1.762305 0.000000 2.120181 2.796012 4.180217 2.169010 3.418953 5.202758 1.098249 4.425333 4.125959 3.949247 6.570323 5.158687 5.002575 4.364013 5.520764 2.675175 2.690857 6.159658 5.514932 6.312446 2.443318 4.782474 3.082395 2.464635 5.476148 5.057308 0.000000 2.083873 2.812192 4.296938 2.168243 2.751466 4.884373 1.094478 5.010642 3.656582 2.689507 6.390307 4.349221 3.561800 4.439444 4.297156 3.344382 2.591423 5.535060 5.603874 6.071163 3.038052 4.946439 2.568228 3.048219 4.864724 4.634358 1.760790 0.000000 6.252322 3.490318 2.177119 4.057197 4.729500 2.885515 5.426285 1.095498 5.361186 5.552466 2.780588 6.655696 6.791932 5.111157 7.266971 5.926796 7.599496 7.535268 6.222311 7.349656 3.615249 2.364643 4.376607 3.562781 3.836987 3.358796 5.484218 6.072358 0.000000 5.024539 2.683391 2.187012 3.079693 4.130442 3.496979 4.154250 1.095232 4.755252 5.107645 4.065138 6.156609 6.413065 4.407042 6.854564 4.657727 6.248135 7.039692 5.585297 6.799713 2.395554 2.566711 3.774541 2.455732 4.331652 3.792519 3.978523 4.917663 1.756076 0.000000 4.788767 2.999178 2.197577 2.861554 4.405191 2.730889 4.245242 1.094732 5.400167 4.954599 3.200210 6.688769 6.314244 5.468711 7.063012 4.368912 6.201863 7.785004 6.770362 7.820493 3.320461 3.049679 3.036428 2.168714 3.770423 2.606791 4.497188 5.020761 1.762857 1.781083 0.000000 3.865632 2.703337 3.478186 2.580036 2.180655 3.181532 3.114510 4.648825 3.430945 1.082991 4.635332 3.890268 2.116813 4.626695 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3.823624 6.731558 5.812819 3.764241 4.207277 7.429580 6.732882 5.686697 5.550086 8.108267 8.781312 8.282935 7.666571 7.755614 9.483798 1.782350 1.801172 0.000000 2.123142 5.926995 7.227360 4.628103 6.261227 7.469387 3.404799 7.636519 7.368579 5.933061 8.977558 8.055131 6.760071 8.099912 7.766967 2.671297 1.105118 9.272181 9.282307 9.826333 6.081742 8.074035 4.629611 4.945918 7.293631 6.929255 3.824738 3.581117 8.676313 7.741526 7.081241 5.291720 9.354346 9.613631 9.312352 6.813732 7.898816 8.530737 3.649699 3.142871 2.390972 0.000000 2.180718 5.314105 6.728082 4.283792 5.715087 7.337815 2.798780 7.011709 6.597025 5.747620 8.859468 7.383931 6.628284 7.082789 7.384974 2.784731 1.120716 8.451786 8.167581 8.806014 5.153080 7.470084 4.697599 4.596140 7.271044 6.962861 2.703473 2.979245 8.102360 6.870402 6.581472 5.391418 9.169860 9.375980 9.393207 6.940144 6.818644 8.201065 3.819104 2.681264 3.069254 1.799425 0.000000 2.121607 5.004532 6.475200 4.038889 4.989778 6.852655 2.672055 7.137294 5.937827 4.629819 8.395095 6.469210 5.291309 6.753681 6.169349 3.395833 1.104597 7.632942 7.846937 8.249761 5.143293 7.147047 4.121221 4.702436 6.524613 6.563856 3.165149 2.308791 8.208499 7.173342 6.829887 4.216257 8.905925 8.855730 8.804735 5.416320 6.731594 6.889568 4.228571 3.816038 3.642537 1.788620 1.799805 0.000000 8.638571 6.053155 6.592216 7.246862 4.690344 7.193794 7.395428 7.826281 3.482031 4.891213 7.821286 2.182552 4.090287 3.924731 2.702470 9.854339 8.936469 1.096907 3.442183 2.167549 6.126290 5.885993 7.449753 8.160244 6.572154 8.089214 7.574317 6.572934 8.313774 7.699940 8.642956 5.962399 8.627986 7.174844 8.388380 4.797042 5.018709 2.458079 9.896835 10.102193 10.732075 9.900574 9.158099 8.206308 0.000000 8.274039 5.030869 5.201762 6.473409 4.700636 6.496329 6.794643 5.627738 3.464452 5.903781 6.987479 3.938887 6.192412 2.163049 5.372158 8.995637 8.841128 3.430317 1.095779 2.189178 4.442722 4.398185 7.199053 6.907712 6.562660 7.354622 6.419163 6.506869 5.982077 4.996072 6.582519 6.846795 7.274419 6.386965 7.966803 7.270671 2.469600 5.979478 8.904156 8.833595 10.070093 9.936046 8.704031 8.574527 4.344126 0.000000 9.372817 6.353129 6.684062 7.758124 5.423975 7.666302 7.959330 7.528788 3.971377 6.193916 8.140745 3.459784 5.887610 3.441799 4.657609 10.375563 9.751967 2.167378 2.192179 1.095545 6.053538 5.814980 8.255432 8.453137 7.382655 8.615095 7.809438 7.354342 7.898124 7.115337 8.476568 7.276520 8.691767 7.400349 8.934681 6.814435 4.332739 4.802895 10.375583 10.380467 11.375585 10.816713 9.737773 9.215053 2.505993 2.517230 0.000000 0.3898316 0.2182747 0.1780840 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= 245 245 246 246 246 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 15225 NPrTT= 75967 LenC2= 13699 LenP2D= 43101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.87D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -793.414558273741 -793.571701983278 -0.157143709537 -793.826895944875 -0.255193961597 -793.826222835954 0.000673108921 -793.832347273446 -0.006124437492 -793.833419991851 -0.001072718405 -793.833467613279 -0.000047621428 -793.833474795110 -0.000007181831 -793.833778956297 -0.000304161187 -793.833779501175 -0.000000544878 -793.833779336524 0.000000164650 -793.833779646520 -0.000000309996 -793.833779658484 -0.000000011964 -793.833779659193 -0.000000000708 -793.833779659383 -0.000000000190 -793.833779659436 -0.000000000053 -793.833779659 16 7.908229663809e+02 -4.980670996550e+03 1.826887486583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916613. IVT= 215748 IEndB= 215748 NGot= 4160749568 MDV= 3636123516 LenX= 3636123516 LenY= 3636058559 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.31421672e-02 2.43591941e-02 3.80495977e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007646112 -0.003333053 -0.004254393 -0.012547922 0.000120719 -0.000989135 0.002247195 -0.001929174 -0.000151813 0.009168550 -0.000405839 0.005913060 -0.054109640 0.020958027 0.000545393 0.003101778 -0.002548318 0.002398162 0.003461170 0.010110465 -0.017123569 0.002025086 0.003751832 0.001476418 0.003176992 0.000800266 0.006126344 0.001842364 0.001248660 -0.006353685 -0.002326695 0.002846407 -0.001888321 0.010139791 -0.005966772 -0.005865803 0.019989573 -0.011015338 -0.013338840 0.014024051 0.005847845 0.024662546 -0.005998423 -0.006087699 -0.022073253 -0.015102311 0.001051321 -0.009135101 -0.002785778 -0.003317042 -0.009676134 0.020059044 -0.002893407 0.011617291 -0.017353330 0.010333206 0.011281259 0.018196030 -0.012147790 -0.015075747 0.004059819 0.001376438 0.009151306 0.008588462 0.001541604 0.001843510 -0.001167720 -0.002739201 -0.006660725 -0.003282411 0.004523996 0.003856882 0.004432273 -0.006306112 -0.003353581 -0.007007946 -0.004079411 -0.003135460 0.003799347 -0.001014649 0.015901948 0.004425441 -0.003364976 -0.004058130 0.000828260 0.006274650 0.000790164 -0.001565274 -0.004447091 0.005989581 -0.006410743 -0.000650833 -0.002100259 -0.008341072 0.002099633 0.003498549 -0.004433537 0.004332627 0.003621817 0.005884395 0.003358718 0.003933550 0.000866441 0.003707825 -0.006264496 -0.000669581 -0.002168366 -0.006325817 -0.007892963 0.002061113 -0.000652229 0.005869070 -0.002587005 -0.001026596 0.002750634 0.006034431 -0.000338871 0.002855051 0.000807881 0.014980984 -0.003954020 -0.005112490 -0.001147789 -0.006184393 -0.000660658 -0.000664686 0.001903593 -0.006697023 0.013765134 0.005708168 -0.001330716 -0.002721501 0.002438272 -0.002772572 -0.005199297 0.000782888 0.001875297 0.006119646 0.006156136 -0.001487430 0.002101681 0.054109640 0.008770368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -793.855221209073 -793.855231403046 -0.000010193973 -793.855231375065 0.000000027981 -793.855231428585 -0.000000053520 -793.855231432965 -0.000000004381 -793.855231434104 -0.000000001139 -793.855231434148 -0.000000000043 -793.855231434169 -0.000000000021 -793.855231434 8 7.894941717195e+02 -4.928544532174e+03 1.801596976623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916613. IVT= 215748 IEndB= 215748 NGot= 4160749568 MDV= 3636123516 LenX= 3636123516 LenY= 3636058559 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.982216 -9.913087 -9.912776 -9.910018 -9.908432 -9.904836 -9.904456 -9.903786 -9.903652 -9.903412 -9.902845 -9.902632 -9.901946 -9.900665 -9.897634 -9.897351 -9.885119 -9.882358 -9.879656 -9.876070 -0.827565 -0.792066 -0.750839 -0.734161 -0.700098 -0.683635 -0.667258 -0.649562 -0.645951 -0.629308 -0.609092 -0.570324 -0.562566 -0.553965 -0.546003 -0.516220 -0.507709 -0.481216 -0.459395 -0.450117 -0.438514 -0.418255 -0.416487 -0.408598 -0.396796 -0.393564 -0.385923 -0.379639 -0.375498 -0.371069 -0.365927 -0.355014 -0.350948 -0.340264 -0.338106 -0.333976 -0.331294 -0.328374 -0.318015 -0.316850 -0.310577 -0.304370 -0.301508 -0.291757 -0.288199 -0.286913 -0.278617 -0.270042 -0.263778 -0.262157 -0.241572 -0.218250 -0.188624 -0.153954 -0.067312 -0.038479 -0.005647 0.049175 0.075376 0.078303 0.089637 0.096977 0.101762 0.106897 0.112421 0.115343 0.118905 0.121462 0.125423 0.127921 0.130872 0.132766 0.137833 0.146268 0.146682 0.150294 0.154397 0.160852 0.161802 0.166589 0.174347 0.178828 0.182183 0.185327 0.187821 0.195040 0.199324 0.201648 0.204664 0.207803 0.209865 0.222433 0.224686 0.232292 0.237654 0.240480 0.241433 0.249693 0.254517 0.257481 0.261364 0.268324 0.274697 0.277128 0.286429 0.290527 0.299625 0.303979 0.309149 0.310442 0.320807 0.325810 0.330795 0.334642 0.340562 0.348104 0.356405 0.357157 0.363096 0.369863 0.372811 0.377646 0.381315 0.383957 0.385457 0.390183 0.400961 0.406020 0.407963 0.413428 0.421146 0.427837 0.429484 0.437574 0.446014 0.454102 0.465756 0.470860 0.479731 0.484023 0.489087 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.15941 0.83092 0.83309 0.73518 0.89207 0.90707 1.20635 0.05491 0.05807 0.39876 1.17431 0.81393 0.71350 0.68555 0.85591 0.86053 0.90458 0.02232 0.00860 0.11835 1.17438 0.81403 0.72196 0.59292 0.90517 0.83452 0.85505 0.14157 -0.00886 0.00305 1.17426 0.81410 0.71896 0.67232 0.87173 0.87364 0.92295 0.15196 0.09535 0.21034 1.17440 0.81376 0.75062 0.44452 0.89117 0.78683 0.89506 -0.19491 0.14464 -0.07724 1.17429 0.81422 0.72203 0.63306 0.90866 0.86840 0.88001 0.18386 0.07053 0.13583 1.17435 0.81413 0.72853 0.64615 0.82549 0.89017 0.90564 0.07837 0.10189 0.21725 1.17425 0.81429 0.72366 0.70701 0.90488 0.91279 0.88623 0.21899 0.23167 0.18363 1.17434 0.81372 0.74799 0.51471 0.90704 0.80226 0.89485 -0.10263 0.14999 -0.03953 1.17436 0.81398 0.74919 0.56813 0.93034 0.79189 0.89992 0.19105 0.22436 0.08864 1.17425 0.81433 0.72288 0.69892 0.91171 0.87340 0.91616 0.22549 0.15105 0.23580 1.17436 0.81379 0.75464 0.45009 0.90885 0.79576 0.90064 -0.20225 0.11305 -0.11179 1.17439 0.81410 0.75152 0.53995 0.91146 0.78642 0.91315 -0.00891 0.22201 0.17100 1.17436 0.81396 0.75162 0.55003 0.92635 0.79394 0.89690 0.11079 0.24023 0.12316 1.17437 0.81399 0.75090 0.57466 0.92746 0.79473 0.89415 0.19317 0.23269 0.11591 1.17429 0.81434 0.73357 0.69253 0.84904 0.92131 0.90475 0.13832 0.19855 0.19924 1.17431 0.81431 0.73459 0.68220 0.94683 0.79276 0.93150 0.23434 0.08946 0.21665 1.17438 0.81399 0.75232 0.56032 0.90960 0.79241 0.90955 0.11798 0.24193 0.16507 1.17440 0.81409 0.75235 0.54077 0.90825 0.78639 0.91194 0.00731 0.21396 0.16834 1.17441 0.81414 0.75347 0.53560 0.92254 0.78566 0.89926 0.13811 0.19547 0.02874 0.51599 0.30489 0.51740 0.26242 0.51512 0.26062 0.51735 0.26592 0.51556 0.25270 0.51547 0.27935 0.51035 0.31704 0.51651 0.24253 0.51185 0.26395 0.51142 0.28187 0.51184 0.27798 0.51761 0.23294 0.51245 0.27443 0.51053 0.27662 0.51106 0.27265 0.51669 0.25786 0.51892 0.24378 0.51602 0.24591 0.51586 0.25031 0.50805 0.30838 0.51336 0.26808 0.51346 0.26749 0.50890 0.30621 0.51373 0.25839 0.51616 0.24718 0.51653 0.25832 0.51621 0.25609 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.075811 -0.157587 -0.033789 -0.505611 0.371149 -0.390897 -0.381969 -0.757397 0.137257 -0.431838 -0.724001 0.402876 -0.275075 -0.381354 -0.472038 -0.625939 -0.616954 -0.437562 -0.277798 -0.247395 0.179119 0.220173 0.224263 0.216731 0.231744 0.205184 0.172618 0.240959 0.224195 0.206713 0.210180 0.249448 0.213122 0.212851 0.216290 0.225455 0.237306 0.238071 0.233837 0.183570 0.218566 0.219050 0.184884 0.227888 0.236666 0.225151 0.227701 0.00000 -1.01826083e-01 1.15465726e-02 3.25657932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2588 0.0293 0.8277 0.8678 -115.0671 -123.8856 -118.6543 -1.7044 -1.8813 3.3400 4.1352 -4.6833 0.5481 -1.7044 -1.8813 3.3400 79.7819 -28.6480 -11.7558 4.5743 -31.7700 12.3422 36.0095 -10.7744 -8.2067 14.2121 -5035.0122 -2801.3563 -1192.6701 -166.8147 12.0486 -89.6687 -47.9077 26.6729 -25.5814 -1344.9632 -1088.6107 -676.3743 0.8888 -15.2375 -54.6686 0 -793.8552314 4.301E-9 1.033E-5 3.0744349,-3.4819044,0.4074695,-1.2671844,-1.3986781,2.4832078 C01 [X(C19H27N1)] -0.1018261 0.0115466 0.3256579 @ 0.000011276 -0.000010371 -0.000011441 0.000007311 -0.000021687 0.000000346 0.000007247 0.000013354 0.000001193 0.000024256 0.000003843 -0.000007609 0.000009173 0.000013427 0.000019012 -0.000020002 -0.000015237 -0.000005817 -0.000015613 -0.000015237 0.000023924 -0.000007780 -0.000002490 0.000012897 0.000012751 -0.000008028 -0.000013040 -0.000025074 0.000001324 0.000010129 0.000002883 0.000004606 -0.000003961 -0.000048960 0.000020071 0.000002081 -0.000014442 0.000003189 -0.000004949 -0.000021049 0.000015119 0.000009493 0.000037872 -0.000007624 0.000001631 0.000023208 -0.000009064 0.000008047 0.000003445 0.000004982 0.000013321 0.000025809 -0.000002650 -0.000001345 -0.000012992 0.000012861 0.000012020 0.000016392 -0.000002901 -0.000009645 -0.000000200 -0.000001520 -0.000005698 -0.000012810 -0.000001955 0.000002013 -0.000007291 -0.000004394 -0.000010794 -0.000003532 -0.000004492 -0.000001542 -0.000004531 0.000001856 -0.000000971 0.000000583 0.000002158 -0.000003452 0.000000501 -0.000001883 -0.000009382 0.000007251 -0.000004995 0.000001136 -0.000000400 -0.000004793 -0.000000535 -0.000000381 0.000007852 -0.000004894 -0.000000958 -0.000000470 -0.000008069 0.000000389 -0.000001735 -0.000005578 -0.000008496 0.000003441 -0.000003981 -0.000006234 0.000001712 -0.000002616 -0.000002042 0.000002685 0.000001877 0.000003072 0.000001022 0.000000420 0.000003490 0.000000477 0.000003032 0.000001949 0.000005453 0.000002554 -0.000010374 -0.000003832 -0.000007289 0.000005630 -0.000001858 -0.000002559 -0.000005328 -0.000002616 0.000001477 0.000006714 -0.000004293 -0.000001561 0.000003947 -0.000001761 -0.000008422 0.000005255 -0.000004495 -0.000003416 0.000003878 0.000006723 0.000005143 0.000003105 0.000004764 0.000001249 0.000001102 0.000009460 0.000005573 242.20999999999987 AuxInfo=1/0/N:11,8,16,17,6,20,19,13,18,15,14,10,4,7,3,12,2,9,5,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3/rA:47NCCCC3CCCC3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s3;s5;s5;s6;s9;s10;s9;s12s13;s1;s1;s12;s14;s18s19;s2;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000033227 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:11,8,16,17,6,20,19,13,18,15,14,10,4,7,3,12,2,9,5,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3/rA:47NCCCC3CCCC3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s3;s5;s5;s6;s9;s10;s9;s12s13;s1;s1;s12;s14;s18s19;s2;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8846.inp" -scrdir="/scratch/" chk=000033227-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 000033227 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000081 0.060728 0.021147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.137255e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1543.5981585670 254 588 254 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:11,8,16,17,6,20,19,13,18,15,14,10,4,7,3,12,2,9,5,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3/rA:47NCCCC3CCCC3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s3;s5;s5;s6;s9;s10;s9;s12s13;s1;s1;s12;s14;s18s19;s2;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.898672 0.000000 5.126850 1.581405 0.000000 2.526174 1.551985 2.603240 0.000000 4.479812 1.536339 2.561812 2.596966 0.000000 5.435688 2.605829 1.552916 3.065479 3.221118 0.000000 1.483452 2.575686 3.970342 1.543121 3.185410 4.574648 0.000000 5.526831 2.582747 1.548462 3.211229 3.900652 2.572225 4.476237 0.000000 5.694936 2.589687 3.302076 3.902970 1.452870 4.183705 4.311681 4.514587 0.000000 4.387528 2.567341 3.501018 2.988506 1.402632 3.591835 3.426389 4.928888 2.450861 0.000000 6.946057 3.984234 2.593161 4.578183 4.486729 1.544868 6.098972 3.175728 5.160572 4.873348 0.000000 6.606226 3.919155 4.586518 5.077284 2.510479 5.202136 5.338425 5.896545 1.452861 2.832832 6.057519 0.000000 5.508757 3.892621 4.718606 4.400002 2.478238 4.727047 4.642137 6.203607 2.851459 1.428612 5.803458 2.449059 0.000000 6.356530 3.007108 3.439204 4.465402 2.539999 4.668084 4.884076 4.251573 1.438180 3.790562 5.460041 2.471957 4.288069 0.000000 6.509219 4.414308 5.157799 5.260137 2.878524 5.414905 5.460616 6.608102 2.495323 2.447783 6.328886 1.433282 1.393364 3.787631 0.000000 1.476971 4.533894 5.477955 3.070364 5.470231 5.760022 2.473637 5.495450 6.700416 5.550142 7.158513 7.768372 6.787608 7.172902 7.786951 0.000000 1.477795 5.000419 6.384038 3.827493 5.314416 6.780956 2.450090 6.828409 6.355385 5.121547 8.313660 7.084052 5.994974 7.035196 6.910063 2.441537 0.000000 7.877196 5.086154 5.617184 6.354187 3.820321 6.350751 6.560510 6.790529 2.496702 4.267768 7.025323 1.434971 3.762139 2.827869 2.492282 9.018885 8.268438 0.000000 7.642170 4.404029 4.714772 5.853665 3.816677 5.901670 6.172937 5.419514 2.474915 4.925043 6.502616 2.843120 5.120752 1.397146 4.276397 8.487275 8.199754 2.441474 0.000000 8.332425 5.287106 5.678502 6.682944 4.328437 6.652523 6.919185 6.601843 2.875896 5.124706 7.225607 2.464754 4.913669 2.454169 3.771796 9.339714 8.767388 1.395131 1.429588 0.000000 4.124272 1.111116 2.165337 2.139625 2.148770 3.515124 2.694489 2.634627 2.707566 3.376423 4.751224 4.127096 4.581785 2.648851 4.877615 4.666072 5.077759 5.092242 3.980222 5.044786 0.000000 6.013249 2.174801 1.110518 3.521647 2.620746 2.155690 4.742410 2.157540 2.867429 3.684532 2.725293 4.064420 4.666371 2.808330 4.820814 6.480150 7.170815 4.907889 3.925620 4.861739 2.541825 0.000000 2.673030 2.215582 2.970060 1.105179 2.854488 2.855558 2.161299 3.795542 4.292993 2.752171 4.368395 5.279078 4.112886 5.099386 5.187783 3.292274 3.998455 6.650851 6.481158 7.161966 3.083238 3.888138 0.000000 2.849349 2.165196 2.700308 1.105964 3.517425 3.164034 2.179972 2.760311 4.724917 4.033019 4.530059 6.001607 5.457951 5.050001 6.287568 2.824025 4.249746 7.215912 6.426571 7.402414 2.507051 3.749074 1.769085 0.000000 5.376900 2.719930 2.178736 3.177404 2.803029 1.107762 4.541157 3.513233 3.816908 2.807773 2.170813 4.601409 3.797889 4.610558 4.578720 5.947321 6.615907 5.832995 5.815720 6.350900 3.769188 2.549080 2.731706 3.606912 0.000000 4.934356 2.936359 2.188651 2.815134 3.793827 1.108793 4.331384 2.777125 4.957178 4.009587 2.178532 6.017038 5.249954 5.473699 6.121730 5.061358 6.357112 7.244963 6.778421 7.576095 3.834083 3.076804 2.448912 2.677541 1.777917 0.000000 2.165286 2.846228 4.205798 2.184601 3.619407 5.110123 1.124219 4.426778 4.481105 4.184157 6.566111 5.609460 5.363658 4.738626 5.972295 2.751021 2.815275 6.675683 5.945675 6.825889 2.502747 4.901785 3.086583 2.490107 5.234523 4.933373 0.000000 2.098125 2.750653 4.285439 2.169413 2.781220 4.872320 1.105917 5.070055 3.793003 2.817527 6.399495 4.599356 3.828817 4.565154 4.602261 3.399206 2.568848 5.823953 5.771272 6.323705 2.923293 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3.422979 4.884476 4.612468 5.362081 5.914870 6.200720 3.709022 4.125411 2.039732 3.631135 2.685386 3.585852 4.071568 2.677854 5.787680 5.484236 5.079343 0.000000 7.287424 4.415136 2.903169 4.937711 5.188181 2.209996 6.468352 2.905518 5.833760 5.733940 1.105442 6.861420 6.763212 5.914816 7.262255 7.293941 8.702877 7.768930 6.936889 7.809509 5.015907 3.112796 4.868012 4.646832 3.106127 2.539383 6.808454 6.917241 2.284622 3.899035 3.232220 5.665088 0.000000 7.575462 4.225471 2.838926 5.124532 4.469879 2.197808 6.579065 3.556945 4.842206 4.946781 1.106658 5.611194 5.692766 5.049764 5.988617 7.917873 8.872392 6.414928 5.919866 6.557006 4.905173 2.513464 5.005946 5.209963 2.548720 3.105290 6.986860 6.745939 3.171832 4.373243 4.226729 5.134992 1.786985 0.000000 7.372995 4.784360 3.548878 5.175843 5.157091 2.198037 6.684877 4.178012 5.917990 5.274461 1.105719 6.669272 6.095501 6.381782 6.734297 7.582257 8.743550 7.683948 7.417315 8.020461 5.658869 3.739125 4.746353 5.156209 2.491109 2.534417 7.278914 6.959432 3.869555 5.213655 4.421066 5.096079 1.782424 1.786170 0.000000 5.796880 4.751689 5.549672 5.005905 3.456071 5.324614 5.177219 7.039396 3.946875 2.184922 6.367067 3.447215 1.095665 5.383718 2.164746 7.106872 6.188935 4.653692 6.191740 5.891050 5.516137 5.586078 4.521194 6.059764 4.307099 5.727112 6.018565 4.351492 7.721576 7.436178 7.343875 2.482196 7.372380 6.329112 6.489433 0.000000 6.052080 2.641623 2.937784 4.068544 2.782755 4.373420 4.577313 3.410948 2.196233 4.170508 5.171545 3.470298 4.953430 1.094231 4.683137 6.670603 6.840657 3.921807 2.149426 3.437747 2.022759 2.450333 4.850434 4.443375 4.566179 5.079600 4.285794 4.504863 4.037144 2.878316 4.262672 4.900778 5.444701 4.887839 6.179739 6.032130 0.000000 7.433216 5.510789 6.212118 6.325444 3.975070 6.395375 6.456536 7.671665 3.484569 3.448774 7.211194 2.187187 2.170462 4.657241 1.096552 8.759303 7.718237 2.711961 4.902114 4.103028 5.953790 5.815710 6.199989 7.365503 5.506759 7.116084 6.973774 5.538704 8.264142 7.820449 8.272449 4.332818 8.181111 6.801713 7.540466 2.509799 5.627836 0.000000 2.130071 4.211882 4.874228 2.738687 5.311757 5.008746 2.747404 4.794830 6.604976 5.442410 6.315211 7.747673 6.768709 7.051365 7.797642 1.102956 3.398701 9.025560 8.411689 9.321191 4.472408 5.941717 2.862123 2.209121 5.317785 4.202121 3.115590 3.759766 5.677521 5.126751 3.935258 4.732013 6.377937 7.150580 6.704000 7.115352 6.485063 8.809330 0.000000 2.175989 4.794002 5.745917 3.519330 5.837400 6.273607 2.794390 5.540847 6.922593 6.138002 7.638300 8.067254 7.390562 7.191023 8.254805 1.121524 2.801768 9.217625 8.441928 9.389234 4.665455 6.700674 4.025590 3.138295 6.573720 5.648448 2.598651 3.758669 6.521613 5.515359 4.793804 5.622027 7.669576 8.348193 8.179842 7.821155 6.588481 9.246736 1.800812 0.000000 2.118198 5.556073 6.470536 4.047306 6.404587 6.598300 3.419634 6.503259 7.672046 6.319660 7.965965 8.663998 7.480020 8.221313 8.559292 1.104809 2.641793 9.944211 9.534694 10.335800 5.749752 7.492631 4.069077 3.823623 6.731557 5.812819 3.764240 4.207277 7.429580 6.732882 5.686697 5.550085 8.108266 8.781311 8.282935 7.666572 7.755613 9.483798 1.782350 1.801172 0.000000 2.123141 5.926995 7.227360 4.628103 6.261227 7.469387 3.404800 7.636518 7.368579 5.933061 8.977558 8.055131 6.760071 8.099912 7.766967 2.671296 1.105118 9.272182 9.282306 9.826333 6.081742 8.074035 4.629611 4.945918 7.293631 6.929255 3.824738 3.581118 8.676313 7.741526 7.081241 5.291720 9.354346 9.613630 9.312352 6.813732 7.898816 8.530737 3.649699 3.142871 2.390972 0.000000 2.180718 5.314105 6.728082 4.283792 5.715086 7.337814 2.798780 7.011708 6.597025 5.747619 8.859467 7.383930 6.628283 7.082789 7.384974 2.784731 1.120716 8.451786 8.167580 8.806014 5.153079 7.470084 4.697599 4.596140 7.271044 6.962861 2.703473 2.979245 8.102360 6.870403 6.581472 5.391417 9.169860 9.375980 9.393207 6.940144 6.818644 8.201064 3.819104 2.681264 3.069254 1.799426 0.000000 2.121606 5.004532 6.475201 4.038889 4.989778 6.852655 2.672055 7.137294 5.937827 4.629819 8.395095 6.469210 5.291309 6.753681 6.169349 3.395832 1.104597 7.632942 7.846937 8.249761 5.143293 7.147047 4.121221 4.702436 6.524612 6.563856 3.165149 2.308791 8.208499 7.173342 6.829888 4.216257 8.905925 8.855730 8.804735 5.416320 6.731595 6.889568 4.228570 3.816037 3.642537 1.788619 1.799804 0.000000 8.638572 6.053156 6.592216 7.246862 4.690345 7.193794 7.395427 7.826282 3.482031 4.891213 7.821286 2.182553 4.090287 3.924732 2.702470 9.854339 8.936470 1.096907 3.442183 2.167549 6.126291 5.885993 7.449753 8.160245 6.572154 8.089214 7.574317 6.572934 8.313775 7.699941 8.642956 5.962399 8.627985 7.174844 8.388380 4.797041 5.018710 2.458078 9.896835 10.102193 10.732075 9.900575 9.158099 8.206309 0.000000 8.274038 5.030869 5.201762 6.473409 4.700636 6.496329 6.794643 5.627738 3.464452 5.903780 6.987479 3.938887 6.192412 2.163048 5.372158 8.995637 8.841128 3.430317 1.095779 2.189179 4.442722 4.398185 7.199053 6.907712 6.562660 7.354621 6.419163 6.506868 5.982078 4.996072 6.582519 6.846794 7.274419 6.386965 7.966803 7.270671 2.469600 5.979478 8.904156 8.833595 10.070092 9.936046 8.704030 8.574527 4.344126 0.000000 9.372817 6.353129 6.684061 7.758124 5.423974 7.666302 7.959330 7.528788 3.971377 6.193916 8.140744 3.459784 5.887610 3.441799 4.657608 10.375563 9.751967 2.167377 2.192179 1.095545 6.053538 5.814979 8.255432 8.453137 7.382654 8.615095 7.809438 7.354342 7.898124 7.115337 8.476568 7.276520 8.691766 7.400348 8.934681 6.814434 4.332739 4.802895 10.375582 10.380467 11.375585 10.816713 9.737772 9.215054 2.505993 2.517230 0.000000 C19H27N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:11,8,16,17,6,20,19,13,18,15,14,10,4,7,3,12,2,9,5,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3/rA:47NCCCC3CCCC3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s3;s5;s5;s6;s9;s10;s9;s12s13;s1;s1;s12;s14;s18s19;s2;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3898316 0.2182747 0.1780840 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= 15225 NPrTT= 75967 LenC2= 13699 LenP2D= 43101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.87D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 246 247 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -793.469475590255 -793.614529510591 -0.145053920335 -793.849686966436 -0.235157455846 -793.849813398276 -0.000126431840 -793.854478003383 -0.004664605107 -793.854851725456 -0.000373722072 -793.854871285209 -0.000019559754 -793.854876103095 -0.000004817886 -793.855147261538 -0.000271158443 -793.855147810320 -0.000000548782 -793.855147536840 0.000000273480 -793.855147952981 -0.000000416141 -793.855147961515 -0.000000008534 -793.855147962119 -0.000000000604 -793.855147962304 -0.000000000185 -793.855147962351 -0.000000000047 -793.855147962 16 7.894946001930e+02 -4.928545136776e+03 1.801597230053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917041. IVT= 216176 IEndB= 216176 NGot= 4160749568 MDV= 3636123088 LenX= 3636123088 LenY= 3636058131 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532714485. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.44D+02 9.38D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 9.79D+01 1.79D+00. 141 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 3.54D-01 4.39D-02. 141 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 6.43D-05 7.44D-04. 64 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.42D-08 1.45D-05. 3 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.71D-12 1.07D-07. 1 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.18D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 632 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.405 20.135 186.165 22.026 -24.546 202.307 441.019 50.764 293.942 69.620 -80.977 422.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3565.400S Tue May 2 21:04:39 2017 -13.98223 -9.91307 -9.91277 -9.91001 -9.90845 -9.90482 -9.90444 -9.90379 -9.90364 -9.90342 -9.90284 -9.90262 -9.90194 -9.90066 -9.89761 -9.89735 -9.88514 -9.88234 -9.87965 -9.87606 -0.82757 -0.79206 -0.75083 -0.73415 -0.70009 -0.68364 -0.66726 -0.64956 -0.64595 -0.62931 -0.60910 -0.57033 -0.56256 -0.55396 -0.54600 -0.51622 -0.50771 -0.48121 -0.45939 -0.45011 -0.43851 -0.41826 -0.41649 -0.40859 -0.39679 -0.39356 -0.38592 -0.37964 -0.37549 -0.37107 -0.36593 -0.35501 -0.35094 -0.34026 -0.33811 -0.33397 -0.33129 -0.32837 -0.31801 -0.31685 -0.31057 -0.30437 -0.30151 -0.29176 -0.28819 -0.28691 -0.27862 -0.27004 -0.26378 -0.26215 -0.24157 -0.21825 -0.18862 -0.15395 -0.06731 -0.03847 -0.00564 0.04918 0.07538 0.07830 0.08964 0.09699 0.10176 0.10691 0.11242 0.11534 0.11891 0.12147 0.12542 0.12793 0.13088 0.13277 0.13785 0.14628 0.14668 0.15029 0.15439 0.16085 0.16180 0.16659 0.17434 0.17883 0.18219 0.18533 0.18781 0.19504 0.19933 0.20165 0.20466 0.20780 0.20987 0.22246 0.22469 0.23230 0.23766 0.24048 0.24145 0.24969 0.25452 0.25749 0.26141 0.26833 0.27472 0.27715 0.28644 0.29053 0.29961 0.30399 0.30916 0.31043 0.32081 0.32581 0.33083 0.33466 0.34058 0.34812 0.35644 0.35720 0.36313 0.36989 0.37282 0.37764 0.38135 0.38398 0.38546 0.39022 0.40097 0.40606 0.40799 0.41347 0.42118 0.42785 0.42952 0.43758 0.44605 0.45410 0.46577 0.47087 0.47976 0.48403 0.48909 0.49861 0.50895 0.51427 0.52414 0.54724 0.55639 0.56897 0.58041 0.59080 0.60007 0.60181 0.61875 0.62673 0.64865 0.65776 0.66378 0.68281 0.68680 0.69942 0.70809 0.74411 0.78381 0.79659 0.81797 0.84413 0.84723 0.88445 0.89830 0.90961 0.91484 0.93321 0.94832 0.95927 0.96882 0.97063 0.98342 0.99033 0.99989 1.01087 1.02562 1.03740 1.03963 1.04762 1.05332 1.06363 1.08434 1.08975 1.10273 1.12170 1.13494 1.14155 1.14723 1.16353 1.17820 1.18291 1.19347 1.20514 1.21385 1.23068 1.24670 1.25691 1.26637 1.29041 1.32315 1.33954 1.34773 1.36561 1.42154 1.43500 1.47146 1.48691 1.51277 1.57575 22.31488 22.48156 22.51287 22.55033 22.57582 22.58602 22.60108 22.60490 22.62149 22.63671 22.66953 22.68089 22.69585 22.70600 22.70810 22.72878 22.75659 22.77640 22.81104 31.54080 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.075924 -0.157484 -0.033219 -0.506078 0.370916 -0.390798 -0.381829 -0.757611 0.137417 -0.431747 -0.724122 0.402853 -0.275019 -0.381402 -0.472047 -0.625854 -0.616933 -0.437518 -0.277708 -0.247470 0.179164 0.220014 0.224300 0.216796 0.231696 0.205130 0.172656 0.240949 0.224208 0.206708 0.210178 0.249447 0.213131 0.212870 0.216305 0.225394 0.237307 0.238059 0.233842 0.183542 0.218567 0.219054 0.184900 0.227886 0.236653 0.225096 0.227726 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C C C C C C C C C C C C C -0.075924 0.021679 0.186794 -0.064982 0.370916 0.046028 0.031776 -0.116517 0.137417 -0.182300 -0.081817 0.402853 -0.049625 -0.144095 -0.233988 0.010097 0.014907 -0.200865 -0.052612 -0.019744 0.00000 9.90146927e-02 4.91118895e-02 -3.23123487e-01 2.52405013e+02 2.01349843e+01 1.86164939e+02 2.20259440e+01 -2.45464138e+01 2.02306598e+02 -15.1657 -10.3673 -0.0005 0.0003 0.0007 7.4129 26.9833 34.1235 43.3007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8388 33.9763 43.0536 45.6620 58.1138 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