Gaussian 09 GINC-KIMIK2062 CBGUSER 000036927 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.2059999999999 0 1 AuxInfo=1/0/N:17,18,20,5,6,4,7,19,15,14,12,13,16,3,10,8,11,9,1,2/E:(1,2)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:44NN2C3CCCCC3C3C3C3CCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s3s7;s1s3;s9;s2s10;s1;s12;s10;s11;s14;s13;s13;s15s16;s16;s4;s4;s5;s5;s6;s6;s7;s7;s1;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23812.inp" -scrdir="/scratch/" chk=000036927.chk nprocshared=4 mem=3GB #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 000036927 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 20 9 12 29 8 11 4 8 9 5 21 22 6 23 24 7 25 26 8 27 28 10 11 14 15 13 30 31 17 18 32 16 33 19 34 19 20 35 36 37 38 39 40 41 42 43 44 1.4198 1.4251 1.0112 1.3578 1.3455 1.5039 1.3928 1.3949 1.5283 1.0869 1.0916 1.5242 1.0983 1.0963 1.527 1.0973 1.0957 1.5061 1.0962 1.097 1.4003 1.4071 1.4055 1.3922 1.5351 1.0925 1.0848 1.5297 1.5297 1.099 1.3919 1.086 1.3969 1.0886 1.3889 1.4907 1.0954 1.0954 1.0947 1.0953 1.0952 1.095 1.0868 1.0953 1.0953 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 8 4 4 8 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 8 8 27 2 2 3 1 1 3 9 9 11 2 2 10 1 1 1 13 13 30 12 12 12 17 17 18 10 10 16 11 11 19 14 14 19 13 13 13 35 35 36 13 13 13 38 38 39 15 15 16 16 16 16 42 42 43 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 12 29 29 11 8 9 9 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 3 7 7 3 10 10 11 14 14 10 15 15 13 30 31 30 31 31 17 18 32 18 32 32 16 33 33 19 34 34 19 20 20 35 36 37 36 37 37 38 39 40 39 40 40 16 41 41 42 43 44 43 44 44 122.5698 119.0123 118.3999 119.1622 122.399 120.1774 117.3523 113.1557 112.3673 111.0081 100.3605 101.9662 117.0773 110.5441 110.045 109.9967 109.0619 110.2786 106.8398 110.2583 109.6562 110.1722 109.9904 109.6271 107.0826 113.2395 109.2564 109.385 109.6222 107.8083 107.3548 123.0026 115.8289 121.1142 119.167 120.176 120.6554 117.9884 121.6617 120.3498 121.8243 120.0718 118.1039 111.9849 111.9825 112.6634 104.9935 98.3876 115.7453 112.0829 112.0878 107.8505 110.583 106.865 107.0632 120.4097 122.2741 117.3106 121.6214 119.7795 118.599 119.5299 120.2813 120.1887 111.2733 110.6364 111.5969 107.8013 108.0914 107.2659 111.1937 110.8508 110.8102 108.0338 108.0516 107.7667 119.9851 119.1649 120.8498 110.8408 111.4931 110.0843 107.0291 108.8725 108.418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 29 29 9 9 9 29 29 29 11 11 8 8 8 8 8 9 9 9 4 4 9 9 4 4 8 8 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 1 1 3 3 9 9 14 14 9 9 11 11 2 2 10 10 1 1 1 30 30 30 31 31 31 12 12 12 18 18 18 32 32 32 12 12 12 17 17 17 32 32 32 10 10 33 33 11 11 34 34 14 14 20 20 14 14 14 19 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 9 9 9 9 12 12 12 12 12 12 8 8 11 11 4 4 4 4 4 4 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 3 10 3 10 13 30 31 13 30 31 3 7 10 15 5 21 22 5 21 22 2 7 2 7 1 10 1 10 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 2 3 2 3 2 3 11 14 11 14 2 15 2 15 16 33 16 33 19 34 19 34 17 18 32 17 18 32 17 18 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 19 20 19 20 16 41 16 41 15 41 15 41 42 43 44 42 43 44 -20.4566 159.9966 157.9715 -21.5754 -148.1986 94.1661 -38.3797 33.3641 -84.2711 143.1831 -1.0834 -178.4273 0.2455 -179.7269 17.5224 130.3217 -96.4189 -165.6313 -52.832 80.4274 178.4394 -4.3532 1.5088 178.7162 2.3337 -178.1216 179.3359 -1.1194 -45.7691 74.7613 -167.7913 -165.6987 -45.1683 72.2791 73.52 -165.9497 -48.5022 61.8745 -59.3764 -176.9919 -59.2411 179.508 61.8925 -176.2692 62.4799 -55.1355 -48.1192 -170.6085 72.1415 72.9323 -49.5569 -166.8069 -169.5775 67.9332 -49.3168 -162.7534 19.8484 -40.4676 142.1342 76.0926 -101.3056 179.9049 -0.1628 0.3649 -179.7028 0.0965 -179.9306 -179.8368 0.1361 179.9722 -0.9074 -0.097 179.0234 179.8894 -0.0298 -0.0839 179.9968 58.7994 -176.1648 -58.5602 -179.4628 -54.4271 63.1776 -59.8568 65.1789 -177.2164 60.6753 -179.5102 -60.1573 -65.1861 54.6285 173.9814 178.6227 -61.5627 57.7902 -62.8745 176.9275 57.3187 62.9841 -57.2139 -176.8227 179.052 58.854 -60.7547 0.0013 179.9107 -179.1618 0.7477 -0.0096 -179.8463 179.9105 0.0738 0.0518 179.8857 -179.8578 -0.0239 39.5862 158.7088 -80.9251 -140.5049 -21.3823 98.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12727 LenP2D= 40517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.34D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00101 0.00242 0.00357 0.00391 0.00473 0.00734 0.00951 0.00995 0.01502 0.01649 0.01715 0.01844 0.01937 0.02006 0.02092 0.02121 0.02159 0.02177 0.02189 0.02211 0.02257 0.02509 0.02855 0.03252 0.03595 0.04061 0.04465 0.04532 0.04801 0.04990 0.05043 0.05319 0.05443 0.05466 0.05576 0.05593 0.05724 0.05798 0.06072 0.07172 0.07187 0.07288 0.07861 0.07902 0.08972 0.09419 0.09548 0.09853 0.11519 0.12165 0.12928 0.15299 0.15758 0.15930 0.15995 0.16001 0.16002 0.16005 0.16021 0.16024 0.16055 0.16102 0.16201 0.16213 0.16751 0.17050 0.18535 0.19311 0.21779 0.22321 0.22555 0.23601 0.24291 0.24613 0.24845 0.24998 0.25122 0.26553 0.28191 0.28865 0.29010 0.29309 0.29621 0.29957 0.31199 0.31732 0.33523 0.33840 0.33909 0.33986 0.34032 0.34093 0.34106 0.34164 0.34184 0.34196 0.34204 0.34212 0.34226 0.34238 0.34296 0.34329 0.34370 0.34539 0.34631 0.34984 0.35131 0.35205 0.35328 0.35437 0.37415 0.40166 0.40687 0.42133 0.43430 0.44307 0.45046 0.45778 0.46065 0.46892 0.47253 0.52055 0.52718 0.54080 0.81105 RFO step: Lambda=-1.14683709D-08. 1 2 3 0.00147466 0.00000181 0.00000000 0.00000089 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 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 2.65289 2.79146 1.92984 2.55960 2.61411 2.88788 2.71978 2.68564 2.91726 2.09293 2.09739 2.91488 2.09476 2.09157 2.91454 2.09559 2.09053 2.88462 2.08967 2.09478 2.74925 2.72909 2.70999 2.70743 2.93593 2.09824 2.08663 2.92195 2.92228 2.10367 2.64883 2.07503 2.63372 2.06851 2.71294 2.86940 2.09193 2.08905 2.08819 2.09206 2.08821 2.09022 2.07328 2.08601 2.09163 2.09146 2.20837 2.01904 1.99014 2.05810 2.09721 2.11672 2.06541 1.97062 1.89632 1.93536 1.92909 1.87668 1.85228 1.91196 1.92231 1.91104 1.90955 1.93749 1.87121 1.91402 1.90277 1.93966 1.92538 1.91602 1.86555 1.99846 1.94638 1.91472 1.88303 1.87074 1.84256 2.16600 1.99234 2.12370 2.13617 2.07181 2.07454 2.05186 2.16261 2.06863 2.14905 2.05900 2.07508 1.95114 1.94228 1.89830 1.89875 1.89457 1.87676 1.94898 1.91812 1.87764 1.94090 1.89515 1.88050 2.13064 2.09951 2.05285 2.11215 2.04258 2.12846 2.06893 2.12223 2.09196 1.92620 1.93805 1.95147 1.88053 1.87804 1.88694 1.93238 1.93468 1.94739 1.87771 1.88406 1.88514 2.11031 2.09501 2.07779 1.94981 1.94175 1.94233 1.87994 1.88049 1.86582 -0.78796 2.39326 2.76020 -0.34177 -2.21134 1.94474 -0.11961 0.52941 -1.59769 2.62114 -0.00705 -3.09780 -0.03457 3.11861 0.30162 2.44814 -1.80574 -2.74433 -0.59781 1.43149 -3.00186 0.08521 0.04687 3.13394 -0.09871 3.00319 3.13683 -0.04445 -0.90252 1.19861 -3.03107 -3.03070 -0.92957 1.12394 1.23796 -2.94410 -0.89059 1.12902 -0.98067 -3.03250 -0.97985 -3.08955 1.14181 -3.04153 1.13195 -0.91987 -0.74254 -2.88687 1.36130 1.35342 -0.79091 -2.82592 -2.87833 1.26052 -0.77449 -3.04564 0.14542 -0.86744 2.32362 1.10952 -1.98261 3.11035 -0.04527 0.00697 3.13452 0.03437 -3.11891 -3.09396 0.03595 3.12142 -0.04180 -0.03434 3.08563 3.11735 -0.02152 -0.01316 3.13115 1.17387 -2.94684 -0.90400 -2.95738 -0.79490 1.24794 -0.92006 1.24242 -2.99792 1.16476 -3.03422 -0.92502 -0.98482 1.09938 -3.07461 -3.05098 -0.96678 1.14242 -1.06764 3.13304 1.03123 1.09953 -0.98298 -3.08478 -3.10869 1.09198 -1.00982 0.00874 3.13729 -3.11178 0.01677 -0.01301 3.14158 3.12573 -0.00286 0.01542 -3.13905 -3.11337 0.01535 -0.00401 2.09766 -2.10678 3.12437 -1.05714 1.02160 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00008 -0.00014 0.00002 0.00041 0.00041 0.00039 0.00045 0.00045 0.00042 0.00048 0.00048 0.00045 0.00005 0.00006 0.00003 0.00003 0.00003 0.00000 0.00005 0.00006 0.00002 -0.00056 -0.00054 -0.00057 -0.00055 -0.00053 -0.00056 -0.00053 -0.00051 -0.00054 0.00046 0.00066 0.00047 0.00067 0.00052 0.00072 0.00010 0.00007 -0.00005 -0.00008 0.00002 -0.00008 0.00005 -0.00005 0.00000 0.00012 -0.00003 0.00008 0.00003 -0.00010 0.00012 -0.00001 -0.00006 -0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00013 0.00012 0.00012 0.00013 0.00012 0.00011 0.00010 0.00009 0.00009 0.00021 0.00021 0.00020 0.00024 0.00023 0.00023 0.00024 0.00024 0.00023 0.00004 -0.00001 -0.00007 -0.00012 -0.00011 -0.00010 0.00002 0.00004 0.00003 0.00002 0.00009 0.00007 0.00067 0.00070 0.00072 0.00062 0.00065 0.00067 -0.00001 0.00006 -0.00002 -0.00001 0.00009 0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00004 0.00007 0.00001 -0.00001 -0.00007 0.00000 -0.00001 -0.00003 -0.00003 0.00004 0.00000 -0.00008 0.00002 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0.00013 -0.00010 -0.00002 -0.00113 -0.00115 -0.00128 -0.00130 -0.00132 -0.00145 -0.00010 -0.00011 0.00006 0.00005 -0.00033 -0.00005 -0.00051 -0.00023 0.00102 0.00091 0.00091 0.00109 0.00098 0.00098 0.00112 0.00101 0.00101 0.00036 0.00045 0.00033 0.00034 0.00043 0.00031 0.00043 0.00052 0.00040 -0.00155 -0.00157 -0.00167 -0.00161 -0.00162 -0.00172 -0.00148 -0.00149 -0.00160 0.00149 0.00151 0.00162 0.00163 0.00176 0.00177 0.00051 0.00047 0.00024 0.00020 -0.00007 -0.00016 -0.00004 -0.00012 0.00003 0.00015 -0.00001 0.00011 0.00007 0.00001 0.00015 0.00009 0.00032 0.00029 0.00034 0.00039 0.00036 0.00040 0.00041 0.00038 0.00043 0.00034 0.00032 0.00035 0.00025 0.00023 0.00026 0.00034 0.00032 0.00035 -0.00019 -0.00019 -0.00018 -0.00018 -0.00018 -0.00017 -0.00026 -0.00026 -0.00025 0.00011 0.00023 -0.00001 0.00011 -0.00005 -0.00005 0.00002 0.00002 -0.00008 -0.00008 -0.00020 -0.00020 -0.00097 -0.00104 -0.00101 -0.00085 -0.00092 -0.00089 2.65288 2.79152 1.92982 2.55959 2.61420 2.88791 2.71979 2.68562 2.91726 2.09296 2.09735 2.91495 2.09477 2.09156 2.91447 2.09559 2.09052 2.88459 2.08964 2.09482 2.74925 2.72900 2.71001 2.70743 2.93586 2.09822 2.08669 2.92202 2.92226 2.10367 2.64881 2.07502 2.63372 2.06851 2.71295 2.86940 2.09192 2.08904 2.08819 2.09206 2.08821 2.09021 2.07328 2.08602 2.09164 2.09144 2.20810 2.01917 1.99019 2.05806 2.09736 2.11659 2.06541 1.97075 1.89620 1.93534 1.92907 1.87674 1.85224 1.91202 1.92237 1.91103 1.90940 1.93755 1.87118 1.91381 1.90283 1.93967 1.92538 1.91610 1.86561 1.99826 1.94658 1.91455 1.88304 1.87085 1.84264 2.16601 1.99243 2.12360 2.13609 2.07190 2.07454 2.05187 2.16259 2.06865 2.14907 2.05895 2.07511 1.95100 1.94237 1.89830 1.89882 1.89456 1.87675 1.94896 1.91824 1.87765 1.94082 1.89514 1.88048 2.13061 2.09952 2.05286 2.11212 2.04258 2.12848 2.06894 2.12223 2.09194 1.92616 1.93804 1.95150 1.88055 1.87804 1.88696 1.93239 1.93466 1.94740 1.87772 1.88406 1.88514 2.11031 2.09504 2.07777 1.94981 1.94173 1.94235 1.87989 1.88051 1.86584 -0.78797 2.39297 2.76043 -0.34181 -2.21365 1.94239 -0.12201 0.52688 -1.60027 2.61852 -0.00694 -3.09768 -0.03466 3.11859 0.30049 2.44699 -1.80702 -2.74563 -0.59913 1.43004 -3.00197 0.08510 0.04692 3.13399 -0.09905 3.00314 3.13631 -0.04468 -0.90150 1.19952 -3.03016 -3.02961 -0.92859 1.12492 1.23908 -2.94309 -0.88958 1.12939 -0.98022 -3.03217 -0.97951 -3.08912 1.14211 -3.04110 1.13248 -0.91947 -0.74409 -2.88844 1.35963 1.35182 -0.79253 -2.82765 -2.87981 1.25902 -0.77609 -3.04414 0.14693 -0.86583 2.32525 1.11128 -1.98084 3.11086 -0.04481 0.00721 3.13472 0.03430 -3.11906 -3.09400 0.03583 3.12145 -0.04165 -0.03435 3.08574 3.11743 -0.02151 -0.01301 3.13124 1.17419 -2.94655 -0.90366 -2.95699 -0.79454 1.24834 -0.91965 1.24280 -2.99749 1.16510 -3.03390 -0.92468 -0.98457 1.09961 -3.07435 -3.05064 -0.96646 1.14277 -1.06783 3.13284 1.03105 1.09935 -0.98316 -3.08495 -3.10895 1.09172 -1.01007 0.00885 3.13751 -3.11179 0.01688 -0.01306 3.14154 3.12575 -0.00285 0.01533 -3.13913 -3.11356 0.01516 -0.00498 2.09662 -2.10780 3.12352 -1.05806 1.02070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.006575 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.177975e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 20 9 12 29 8 11 4 8 9 5 21 22 6 23 24 7 25 26 8 27 28 10 11 14 15 13 30 31 17 18 32 16 33 19 34 19 20 35 36 37 38 39 40 41 42 43 44 1.4039 1.4772 1.0212 1.3545 1.3833 1.5282 1.4392 1.4212 1.5437 1.1075 1.1099 1.5425 1.1085 1.1068 1.5423 1.1089 1.1063 1.5265 1.1058 1.1085 1.4548 1.4442 1.4341 1.4327 1.5536 1.1103 1.1042 1.5462 1.5464 1.1132 1.4017 1.0981 1.3937 1.0946 1.4356 1.5184 1.107 1.1055 1.105 1.1071 1.105 1.1061 1.0971 1.1039 1.1068 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 8 4 4 8 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 8 8 27 2 2 3 1 1 3 9 9 11 2 2 10 1 1 1 13 13 30 12 12 12 17 17 18 10 10 16 11 11 19 14 14 19 13 13 13 35 35 36 13 13 13 38 38 39 15 15 16 16 16 16 42 42 43 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 12 29 29 11 8 9 9 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 3 7 7 3 10 10 11 14 14 10 15 15 13 30 31 30 31 31 17 18 32 18 32 32 16 33 33 19 34 34 19 20 20 35 36 37 36 37 37 38 39 40 39 40 40 16 41 41 42 43 44 43 44 44 126.5303 115.6825 114.0265 117.9202 120.1612 121.2793 118.3395 112.908 108.6509 110.8881 110.529 107.5261 106.1279 109.5475 110.1402 109.4944 109.4091 111.0099 107.2123 109.6651 109.0205 111.1344 110.3162 109.7798 106.888 114.5034 111.5194 109.7057 107.8897 107.1853 105.5712 124.1025 114.1528 121.6789 122.3937 118.7057 118.8625 117.5628 123.9085 118.524 123.1317 117.9718 118.8932 111.7922 111.2847 108.7645 108.7905 108.5508 107.5302 111.668 109.9002 107.5808 111.2055 108.5841 107.7447 122.0765 120.2929 117.6196 121.0171 117.031 121.9517 118.5409 121.5946 119.8603 110.3633 111.0421 111.8109 107.7466 107.6038 108.114 110.7172 110.8493 111.5775 107.5846 107.9487 108.0103 120.912 120.0353 119.0486 111.7157 111.254 111.287 107.7124 107.744 106.9039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 29 29 9 9 9 29 29 29 11 11 8 8 8 8 8 9 9 9 4 4 9 9 4 4 8 8 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 1 1 3 3 9 9 14 14 9 9 11 11 2 2 10 10 1 1 1 30 30 30 31 31 31 12 12 12 18 18 18 32 32 32 12 12 12 17 17 17 32 32 32 10 10 33 33 11 11 34 34 14 14 20 20 14 14 14 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 12 12 12 12 12 12 8 8 11 11 4 4 4 4 4 4 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 3 10 3 10 13 30 31 13 30 31 3 7 10 15 5 21 22 5 21 22 2 7 2 7 1 10 1 10 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 2 3 2 3 2 3 11 14 11 14 2 15 2 15 16 33 16 33 19 34 19 34 17 18 32 17 18 32 17 18 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 19 20 19 20 16 41 16 41 15 41 15 41 42 43 44 42 43 -45.1467 137.1236 158.1475 -19.5821 -126.7006 111.4256 -6.853 30.3329 -91.541 150.1805 -0.4039 -177.4909 -1.9805 178.6833 17.2816 140.2681 -103.4614 -157.2385 -34.252 82.0185 -171.9941 4.8824 2.6853 179.5618 -5.6559 172.0703 179.7269 -2.5468 -51.7104 68.6751 -173.6675 -173.646 -53.2605 64.3968 70.93 -168.6845 -51.0271 64.6883 -56.1884 -173.7496 -56.1415 -177.0182 65.4207 -174.2671 64.8562 -52.7049 -42.5444 -165.4057 77.9966 77.5455 -45.3158 -161.9135 -164.9163 72.2224 -44.3752 -174.5021 8.3322 -49.7008 133.1335 63.5705 -113.5952 178.2102 -2.5941 0.3991 179.5948 1.9695 -178.7001 -177.2708 2.0596 178.844 -2.3949 -1.9675 176.7936 178.6111 -1.2332 -0.754 179.4017 67.2575 -168.8416 -51.7953 -169.4452 -45.5444 71.5019 -52.7156 71.1853 -171.7684 66.7359 -173.8481 -53.0 -56.4263 62.9897 -176.1623 -174.8082 -55.3923 65.4558 -61.1712 179.5097 59.0853 62.9985 -56.3206 -176.745 -178.1151 62.5658 -57.8586 0.5008 179.7534 -178.2919 0.9607 -0.7453 179.9995 179.0913 -0.164 0.8832 -179.8543 -178.3827 0.8798 -0.2297 120.1873 -120.7098 179.0133 -60.5698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 AuxInfo=1/0/N:17,18,20,5,6,4,7,19,15,14,12,13,16,3,10,8,11,9,1,2/E:(1,2)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:44NN2C3CCCCC3C3C3C3CCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s3s7;s1s3;s9;s2s10;s1;s12;s10;s11;s14;s13;s13;s15s16;s16;s4;s4;s5;s5;s6;s6;s7;s7;s1;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.195094 0.000000 2.427350 2.417401 0.000000 2.843959 3.799115 1.503940 0.000000 4.333200 4.235655 2.530850 1.528302 0.000000 5.109567 3.745527 2.871013 2.508781 1.524238 0.000000 4.952160 2.427728 2.525117 2.978570 2.503387 1.527025 0.000000 3.683784 1.357815 1.392829 2.539010 2.887086 2.532783 1.506079 0.000000 1.419819 2.775285 1.394893 2.513292 3.819116 4.255599 3.781408 2.381391 0.000000 2.444468 2.405573 2.428654 3.805173 4.948831 5.099744 4.253403 2.749110 1.400289 0.000000 3.714472 1.345469 2.772179 4.275620 5.075867 4.849696 3.678219 2.331176 2.406243 1.407082 0.000000 1.425095 5.102894 2.898845 2.543504 4.002776 4.992807 5.262533 4.278382 2.495046 3.741254 4.884331 0.000000 2.454664 6.418468 4.358652 4.005351 5.416426 6.389631 6.723357 5.704693 3.740763 4.757594 6.023162 1.535098 0.000000 2.851884 3.679869 3.722924 4.962919 6.227879 6.477086 5.657622 4.154179 2.449953 1.405477 2.440030 4.234491 4.876120 0.000000 4.844988 2.371839 4.164263 5.667705 6.428857 6.089726 4.797068 3.609686 3.670503 2.400748 1.392173 6.109431 7.114851 2.773096 0.000000 4.243701 4.166289 4.856070 6.207767 7.371670 7.446088 6.435613 4.985326 3.717140 2.427572 2.821019 5.621516 6.196344 1.391874 2.412419 0.000000 2.967114 6.499112 4.804951 4.759776 6.217042 6.907588 7.112886 5.994453 4.021764 4.728905 5.959512 2.542043 1.529663 4.643996 6.886534 5.810727 0.000000 3.805602 7.543037 5.306318 4.551501 5.728014 6.799148 7.433965 6.649189 4.991183 6.140057 7.324835 2.542113 1.529659 6.378526 8.492387 7.709340 2.514945 0.000000 5.066842 3.657004 5.030294 6.501269 7.455960 7.278925 6.073597 4.766051 4.187972 2.787880 2.434884 6.426098 7.198660 2.402535 1.396884 1.388942 6.833640 8.669378 0.000000 5.166331 5.656912 6.199009 7.462979 8.712024 8.874510 7.911327 6.446020 4.950281 3.794454 4.311689 6.492878 6.780875 2.500376 3.780041 1.490676 6.268502 8.304478 2.496705 0.000000 2.732639 4.493879 2.164993 1.086873 2.028412 3.352501 3.806846 3.319486 2.803131 4.150510 4.812472 2.278299 3.713394 5.148912 6.180822 6.453939 4.766298 4.190466 6.890981 7.608698 0.000000 3.117479 4.319370 2.151871 1.091607 2.054047 2.748589 3.474810 3.109237 2.970766 4.242669 4.759220 2.500041 3.725307 5.322079 6.123905 6.576202 4.306596 4.088059 6.915312 7.783507 1.858229 0.000000 4.653396 4.395401 2.908138 2.166216 1.098258 2.150093 2.724849 3.150489 4.117962 5.164195 5.237825 4.473286 5.934806 6.423859 6.542444 7.524409 6.867172 6.302306 7.573731 8.860005 2.250112 2.980589 0.000000 4.934539 5.289471 3.461380 2.164146 1.096312 2.164143 3.459640 3.933672 4.655889 5.879571 6.103167 4.299236 5.550814 7.102135 7.468912 8.304441 6.432139 5.562814 8.462592 9.601324 2.436865 2.297548 1.762294 0.000000 5.184573 4.025189 3.125798 2.740923 2.157020 1.097349 2.163721 2.893618 4.399408 5.239318 5.043475 4.958551 6.215052 6.567409 6.261245 7.538585 6.549796 6.557580 7.405463 8.936261 3.726199 2.542893 3.059815 2.512247 0.000000 6.153648 4.567866 3.918445 3.462857 2.162339 1.095699 2.157865 3.462123 5.311456 6.120863 5.765186 5.978045 7.363578 7.511066 6.938648 8.437823 7.938258 7.656368 8.187153 9.884286 4.168845 3.693369 2.498079 2.472623 1.763837 0.000000 5.719515 2.592250 3.340735 3.903055 3.445884 2.153483 1.096174 2.139786 4.471480 4.720279 3.906891 6.078690 7.474252 6.089623 4.821575 6.704771 7.687796 8.200918 6.164622 8.189489 4.817050 4.208850 3.758373 4.288636 2.423651 2.534897 0.000000 5.438951 2.809145 3.092186 3.515283 2.838879 2.155770 1.097038 2.117162 4.280652 4.682635 4.040174 5.818337 7.332765 6.055137 5.060846 6.772032 7.858689 8.054185 6.348307 8.240652 4.114420 4.220618 2.618655 3.798124 3.057520 2.418168 1.767059 0.000000 1.011161 4.770251 3.312206 3.817184 5.277921 6.073783 5.810484 4.466719 2.104974 2.662693 4.046962 2.103351 2.618475 2.561543 4.976470 3.898122 3.028599 4.084548 4.928877 4.585769 3.576570 4.117382 5.499306 5.881128 6.179055 7.110378 6.561225 6.223257 0.000000 2.095216 5.544952 3.223482 2.541890 3.787058 5.028979 5.417440 4.599789 3.063582 4.368654 5.446735 1.092470 2.101846 4.921103 6.711865 6.308564 3.440894 2.666165 7.085879 7.185024 1.837029 2.736649 4.070565 3.970361 5.167943 5.908743 6.350884 5.814598 2.645103 0.000000 2.097397 4.973684 2.774938 2.242505 3.633866 4.445630 4.883042 4.050576 2.711915 3.969853 4.933623 1.084810 2.004787 4.641538 6.199831 5.983845 2.603619 2.651395 6.651901 6.951425 2.381346 1.761519 4.342052 3.840641 4.212074 5.432825 5.599178 5.593795 2.935974 1.843874 0.000000 2.680448 6.861685 4.893970 4.662186 6.074358 7.134214 7.352382 6.247428 4.092478 4.974083 6.326634 2.144433 1.098992 4.865140 7.329844 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2.879642 1.106840 8.209268 8.804533 9.215992 10.324930 9.923710 10.586648 8.845969 8.696843 5.302765 7.990773 7.763222 6.738515 3.500724 4.986009 7.447089 6.883196 5.689393 9.298647 8.925360 9.199497 2.805696 1.785236 0.000000 6.036365 6.225843 6.970952 8.337346 9.506016 9.608605 8.535232 7.096402 5.780588 4.527187 4.883212 7.076519 6.851263 3.285312 4.180585 2.179610 6.001045 8.295882 2.866418 1.106752 8.410155 8.657809 9.548995 10.452328 9.697730 10.596907 8.657533 8.864692 5.458011 7.996719 7.438265 6.572339 3.497532 4.954941 6.609516 6.075065 4.976572 8.778757 8.426702 8.983948 2.790805 1.785524 1.778307 0.000000 0.3318485 0.3012049 0.1675568 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= 244 244 244 244 244 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 14196 NPrTT= 71368 LenC2= 12713 LenP2D= 40216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.75D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -808.259113543694 -808.395482700927 -0.136369157233 -808.636847120888 -0.241364419961 -808.615968114877 0.020879006011 -808.680200073535 -0.064231958658 -808.682726247270 -0.002526173736 -808.682967742497 -0.000241495227 -808.683031589132 -0.000063846634 -808.683033576292 -0.000001987160 -808.682792109393 0.000241466899 -808.682797073675 -0.000004964282 -808.682795904354 0.000001169321 -808.682797339423 -0.000001435068 -808.682797345579 -0.000000006156 -808.682797346382 -0.000000000803 -808.682797346556 -0.000000000174 -808.682797346551 0.000000000005 -808.682797347 17 8.059995889865e+02 -4.990215486811e+03 1.819716284145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.51353330e-01 -1.41089832e+00 2.97458160e-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 7 7 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 -0.025542907 0.026971201 -0.005524207 0.014239834 0.036066689 -0.005694101 0.012479162 -0.014133205 -0.003068935 0.012237269 0.047094532 0.008849001 -0.004102192 0.015186190 -0.000225590 0.003166965 0.004290880 0.002247554 0.002428215 0.002517544 -0.004731347 -0.020538795 0.019990527 -0.006455888 0.036178442 -0.031495510 0.013671358 -0.003887417 -0.022187177 0.005088415 0.002500794 -0.000251501 0.001409542 0.017924193 -0.049769788 -0.008100443 -0.008376555 -0.018661681 0.003449158 -0.010720761 -0.004958030 -0.000497877 -0.036762161 0.003243885 -0.005404141 0.007349668 -0.021442537 0.007525077 -0.002277470 -0.002831641 -0.000642634 0.000005692 0.003279340 0.003414657 -0.003167560 0.030529362 -0.006108577 -0.005274057 -0.006192305 0.003251680 0.001022259 -0.015202373 -0.004228397 0.003678656 -0.010673070 0.000298662 -0.001090258 0.003640011 0.006492728 0.006797493 -0.002297658 0.000090083 0.001402534 -0.002487875 -0.007177195 0.002866143 0.006914992 -0.001091682 -0.006596251 0.002543818 -0.001532930 -0.002131224 0.005325656 0.005307532 -0.003351918 -0.004778954 0.001764034 0.010256394 0.006167042 0.000811590 0.001054898 0.013341336 0.002906176 -0.002437564 -0.006852244 0.007906990 0.004273973 -0.005415945 0.000776544 0.002270731 0.005913909 -0.000592995 0.001594452 0.004563201 -0.006276577 0.001975408 -0.006271704 -0.002035533 -0.006711465 0.001828818 -0.000680784 0.003235431 0.003944844 -0.006093197 0.001030366 -0.005524995 -0.001627154 0.005177622 0.002166250 0.005746084 -0.006213225 -0.000931711 -0.000245873 0.001831163 -0.006387197 0.002665890 -0.005826109 0.000289427 -0.000606992 -0.001969869 -0.007062355 -0.005029706 0.049769788 0.011763752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.732102721342 -808.732129414475 -0.000026693133 -808.732129335737 0.000000078738 -808.732129458208 -0.000000122471 -808.732129481661 -0.000000023453 -808.732129484594 -0.000000002933 -808.732129484999 -0.000000000405 -808.732129485051 -0.000000000053 -808.732129484992 0.000000000060 -808.732129485 9 8.044277944996e+02 -4.936868736473e+03 1.793985237926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.009611 -13.965724 -9.946597 -9.932708 -9.925072 -9.922150 -9.915279 -9.911042 -9.908116 -9.901487 -9.900711 -9.896769 -9.894381 -9.892110 -9.891676 -9.890861 -9.888132 -9.886156 -9.885870 -9.882357 -0.858383 -0.837550 -0.766163 -0.743093 -0.732369 -0.698845 -0.685790 -0.670151 -0.649433 -0.626297 -0.620254 -0.608549 -0.575914 -0.550899 -0.539238 -0.524443 -0.518551 -0.501042 -0.469666 -0.453215 -0.440589 -0.424454 -0.418469 -0.404659 -0.397824 -0.393948 -0.385016 -0.379344 -0.374601 -0.371268 -0.369743 -0.358400 -0.353480 -0.345782 -0.343940 -0.337765 -0.333073 -0.329063 -0.320722 -0.313114 -0.306334 -0.301757 -0.296216 -0.291287 -0.284336 -0.273296 -0.271755 -0.269308 -0.261445 -0.212101 -0.201705 -0.182364 -0.167150 -0.061177 -0.031229 -0.000417 0.049271 0.051199 0.074147 0.083304 0.098065 0.098673 0.104791 0.110588 0.113215 0.118415 0.119578 0.128642 0.135793 0.136988 0.146865 0.150133 0.155689 0.156034 0.158981 0.160818 0.165039 0.168925 0.172969 0.176696 0.181565 0.186329 0.191603 0.192308 0.196555 0.198992 0.205093 0.206523 0.214285 0.219194 0.225918 0.238095 0.243639 0.245167 0.252558 0.253792 0.256411 0.263726 0.268275 0.272872 0.277042 0.282945 0.288838 0.291846 0.305306 0.307675 0.311757 0.314972 0.322821 0.330954 0.334867 0.341235 0.343025 0.350761 0.357387 0.359574 0.364990 0.375362 0.380517 0.387377 0.390741 0.393363 0.397630 0.401131 0.405340 0.411740 0.416696 0.428140 0.431822 0.437298 0.441493 0.449948 0.462859 0.469270 0.472578 0.479487 0.491762 0.509101 0.513406 0.519175 0.522063 0.529374 0.539347 0.555697 0.574003 0.580780 0.586028 0.592485 0.617448 0.638584 0.646861 0.664109 0.669766 0.707872 0.713935 0.737732 0.741996 0.762454 0.783910 0.823363 0.826084 0.837067 0.871340 0.877869 0.889009 0.907902 0.921465 0.932595 0.951842 0.959724 0.967174 0.976368 0.981710 0.995915 1.025657 1.029233 1.038965 1.056566 1.063340 1.068389 1.069894 1.085744 1.093165 1.100416 1.110842 1.127906 1.137767 1.144904 1.155193 1.163450 1.175853 1.182778 1.210597 1.213440 1.232450 1.253209 1.269647 1.275850 1.291831 1.305299 1.336385 1.349703 1.375589 1.447678 1.463576 1.473879 1.520370 1.543592 22.322613 22.492565 22.499941 22.562865 22.584138 22.604722 22.622475 22.634778 22.637213 22.646058 22.654396 22.662597 22.691532 22.708122 22.728992 22.736876 22.806527 22.819831 31.539408 31.607577 22.046711 22.045128 15.955140 15.958467 15.954721 15.953195 15.959518 15.955819 15.952445 15.953606 15.953544 15.954698 15.956671 15.953871 15.957122 15.956006 15.957859 15.956913 15.958201 15.956272 1.754531 1.843244 1.502630 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0.91399 0.14820 0.07403 0.21284 1.17429 0.81422 0.71987 0.65042 0.91512 0.85571 0.88707 0.20540 0.07161 0.14043 1.17429 0.81427 0.72209 0.62776 0.86644 0.90938 0.88274 0.09307 0.18472 0.13643 1.17426 0.81415 0.72436 0.63490 0.87177 0.87823 0.92855 0.06406 0.15428 0.22228 1.17444 0.81382 0.76312 0.44308 0.87305 0.90879 0.76206 0.05143 0.07854 0.22999 1.17439 0.81381 0.75896 0.35605 0.91100 0.86977 0.78481 -0.08711 -0.00063 0.18014 1.17429 0.81377 0.74672 0.46137 0.90495 0.91217 0.80834 -0.09648 -0.20954 0.19907 1.17436 0.81379 0.76351 0.40387 0.92436 0.86860 0.79367 -0.02142 0.20449 0.20531 1.17435 0.81418 0.73234 0.64165 0.80684 0.89128 0.92595 0.07573 0.05988 0.19465 1.17436 0.81414 0.72381 0.56010 0.86424 0.85522 0.88073 0.06227 0.07276 0.09527 1.17434 0.81390 0.74480 0.57123 0.91760 0.91127 0.79633 0.17784 0.18995 0.27919 1.17440 0.81398 0.75515 0.54546 0.91330 0.93423 0.76186 0.10209 0.10019 0.23178 1.17441 0.81397 0.75495 0.40676 0.91193 0.89187 0.76984 -0.17915 -0.13632 0.17106 1.17426 0.81431 0.72376 0.69839 0.90907 0.91893 0.87546 0.20362 0.22083 0.15621 1.17426 0.81432 0.72470 0.69455 0.87051 0.91392 0.91724 0.14375 0.21837 0.22520 1.17439 0.81404 0.75026 0.56912 0.93187 0.90530 0.77618 0.18108 0.01765 0.23802 1.17420 0.81431 0.72316 0.73329 0.91965 0.88718 0.92344 0.22667 0.18762 0.23217 0.51350 0.25392 0.51460 0.28486 0.51311 0.28060 0.51503 0.28190 0.51404 0.28598 0.51532 0.27324 0.51060 0.24940 0.51034 0.26126 0.50183 0.21362 0.51639 0.27894 0.51536 0.27455 0.51622 0.29325 0.51911 0.28496 0.51305 0.22756 0.50939 0.28250 0.51102 0.27424 0.51144 0.24704 0.50960 0.28214 0.51040 0.26991 0.51107 0.27380 0.51591 0.25271 0.51202 0.26807 0.50783 0.26239 0.50796 0.26220 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 N N 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 -0.432173 -0.014158 0.137337 -0.480724 -0.434147 -0.411197 -0.466837 -0.098337 0.238819 0.285346 -0.130542 -0.316845 -0.102894 -0.576449 -0.332431 0.420684 -0.694845 -0.696840 -0.357918 -0.821676 0.232583 0.200546 0.206288 0.203077 0.199974 0.211441 0.239994 0.228399 0.284551 0.204673 0.210089 0.190534 0.195931 0.259387 0.208108 0.214739 0.241517 0.208259 0.219697 0.215132 0.231376 0.219909 0.229782 0.229843 0.00000 9.06104010e-01 -1.37710024e+00 2.97138900e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3031 -3.5002 0.7553 4.2575 -110.4956 -114.7913 -123.9341 4.8870 -0.5751 -1.0603 5.9114 1.6157 -7.5271 4.8870 -0.5751 -1.0603 -85.8114 7.6150 6.7869 -1.7052 -4.6829 -2.4664 -10.0181 7.9558 11.5139 0.5190 -4226.8131 -4140.0419 -419.5477 -55.3232 -1.7957 -55.9223 -1.2337 -38.8950 -10.6238 -1424.7332 -825.9421 -775.3802 -12.2785 -14.9903 -32.3939 0 -808.7321295 3.351E-9 7.233E-6 4.3949839,1.2012143,-5.5961982,3.6333473,-0.4275621,-0.7883185 C01 [X(C18H24N2)] 0.906104 -1.3771002 0.2971389 @ 0.000012359 -0.000004580 0.000024618 0.000017065 0.000010232 -0.000004553 0.000015309 0.000004334 0.000014326 0.000005621 0.000000535 -0.000019089 -0.000001074 0.000000086 0.000001344 -0.000007455 0.000008666 -0.000005480 -0.000001191 -0.000001619 -0.000012018 -0.000028155 0.000004518 -0.000015937 -0.000010846 0.000008620 -0.000008980 0.000003822 0.000005751 -0.000001884 -0.000014443 -0.000023352 0.000011030 0.000002508 0.000003742 -0.000012780 0.000011534 -0.000000588 0.000001566 0.000000043 -0.000008622 0.000001678 0.000007471 0.000004766 -0.000001019 -0.000000762 0.000004051 0.000001385 -0.000004255 0.000001364 -0.000009494 -0.000002120 0.000003533 -0.000006650 -0.000001103 -0.000006015 0.000009013 -0.000003203 -0.000004799 0.000007074 -0.000004717 -0.000003071 0.000004235 -0.000003591 -0.000003123 0.000005090 0.000001535 0.000004932 -0.000002762 -0.000001061 0.000000820 -0.000004920 -0.000006916 -0.000003686 -0.000002807 -0.000001744 0.000000672 -0.000005997 -0.000012327 0.000002354 0.000009584 0.000007201 0.000002542 0.000014404 -0.000000578 -0.000002326 -0.000002408 0.000000779 0.000002574 -0.000003571 -0.000000420 0.000000530 -0.000005898 0.000002909 -0.000000154 -0.000002868 0.000002186 -0.000000971 0.000003404 -0.000003772 -0.000003278 0.000006508 -0.000000003 -0.000000331 -0.000000804 -0.000000089 0.000000475 -0.000000637 0.000000280 0.000000162 0.000000559 0.000000951 0.000002217 -0.000005512 0.000002555 0.000000977 -0.000004765 0.000004348 0.000001828 -0.000005459 -0.000000350 -0.000003231 0.000008392 0.000004099 -0.000003682 0.000005343 0.000004456 -0.000004545 0.000008993 0.000003145 -0.000002308 0.000007746 244.2059999999999 AuxInfo=1/0/N:17,18,20,5,6,4,7,19,15,14,12,13,16,3,10,8,11,9,1,2/E:(1,2)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:44NN2C3CCCCC3C3C3C3CCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s3s7;s1s3;s9;s2s10;s1;s12;s10;s11;s14;s13;s13;s15s16;s16;s4;s4;s5;s5;s6;s6;s7;s7;s1;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000036927 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:17,18,20,5,6,4,7,19,15,14,12,13,16,3,10,8,11,9,1,2/E:(1,2)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:44NN2C3CCCCC3C3C3C3CCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s3s7;s1s3;s9;s2s10;s1;s12;s10;s11;s14;s13;s13;s15s16;s16;s4;s4;s5;s5;s6;s6;s7;s7;s1;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14624.inp" -scrdir="/scratch/" chk=000036927-Freq.chk nprocshared=4 mem=3GB #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 000036927 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000060 0.100401 0.026120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.654963e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1529.7236146243 248 576 248 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:17,18,20,5,6,4,7,19,15,14,12,13,16,3,10,8,11,9,1,2/E:(1,2)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:44NN2C3CCCCC3C3C3C3CCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s3s7;s1s3;s9;s2s10;s1;s12;s10;s11;s14;s13;s13;s15s16;s16;s4;s4;s5;s5;s6;s6;s7;s7;s1;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.280190 0.000000 2.475532 2.468207 0.000000 2.971718 3.839111 1.528201 0.000000 4.449844 4.202530 2.560307 1.543748 0.000000 5.241428 3.788188 2.933620 2.521086 1.542486 0.000000 5.064039 2.420071 2.590187 3.010859 2.521736 1.542310 0.000000 3.764626 1.354482 1.439245 2.572350 2.885576 2.581032 1.526476 0.000000 1.403851 2.876738 1.421179 2.571077 3.860354 4.352918 3.873248 2.456232 0.000000 2.459534 2.486572 2.476367 3.890228 4.982212 5.213283 4.331538 2.807222 1.454839 0.000000 3.759225 1.383329 2.809342 4.329279 5.056769 4.925821 3.706193 2.345826 2.479227 1.444170 0.000000 1.477175 5.312122 3.179429 3.091634 4.612127 5.456663 5.640841 4.564841 2.573250 3.761498 4.978407 0.000000 2.509937 6.414261 4.556902 4.621565 6.143644 6.901250 7.017708 5.855411 3.694373 4.530139 5.853265 1.553627 0.000000 2.929945 3.764170 3.817983 5.116126 6.316978 6.632131 5.759309 4.237541 2.549686 1.434066 2.473889 4.201570 4.525267 0.000000 4.935780 2.413593 4.241748 5.759291 6.422682 6.185067 4.828860 3.646244 3.790179 2.477448 1.432710 6.203224 6.888084 2.821598 0.000000 4.330867 4.251268 4.956175 6.355572 7.437751 7.597197 6.526035 5.065321 3.830984 2.481182 2.869528 5.587337 5.793947 1.401698 2.461539 0.000000 3.093030 6.207845 4.818841 5.238231 6.752826 7.207604 7.111117 5.881499 3.873397 4.331392 5.538025 2.564870 1.546231 4.163758 6.390618 5.241081 0.000000 3.849339 7.679486 5.629797 5.339116 6.752625 7.558799 7.940671 6.961077 5.016009 5.994479 7.262591 2.537848 1.546401 6.068207 8.356771 7.330956 2.551857 0.000000 5.159550 3.698011 5.108646 6.610219 7.463262 7.383341 6.110298 4.805108 4.303213 2.849573 2.460267 6.452454 6.866835 2.438993 1.393703 1.435626 6.272373 8.389119 0.000000 5.300232 5.768520 6.339584 7.664210 8.829533 9.066527 8.035380 6.560819 5.099129 3.879029 4.387583 6.445216 6.333428 2.549608 3.842650 1.518423 5.706305 7.825067 2.556816 0.000000 2.660613 4.524244 2.155127 1.107533 2.192930 3.489891 3.962876 3.383326 2.708372 4.094975 4.783199 2.745279 4.286110 5.137746 6.181998 6.444364 5.184906 4.966605 6.875856 7.640058 0.000000 3.227449 4.447228 2.185575 1.109888 2.155679 2.821237 3.540954 3.198658 3.047296 4.396415 4.910567 2.869400 4.276213 5.543244 6.332682 6.817076 4.839305 4.766346 7.140674 8.073021 1.772400 0.000000 4.714067 4.217748 2.889801 2.188688 1.108499 2.178173 2.722999 3.060097 4.075446 5.055740 5.050158 5.124206 6.676336 6.362313 6.337296 7.409326 7.347621 7.395305 7.377037 8.796996 2.494240 3.077236 0.000000 5.068553 5.294845 3.504217 2.179125 1.106812 2.197383 3.493783 3.963075 4.713241 5.945938 6.124508 4.955941 6.450400 7.230016 7.507099 8.413460 7.199171 6.820930 8.516001 9.764690 2.554602 2.422855 1.783231 0.000000 5.307379 4.175334 3.179110 2.715970 2.173463 1.108936 2.190003 2.990583 4.515668 5.428785 5.234490 5.288148 6.621770 6.803692 6.503828 7.804385 6.820580 7.152444 7.655241 9.240358 3.764493 2.565180 3.089434 2.557244 0.000000 6.299775 4.588864 3.994599 3.493794 2.198539 1.106259 2.181123 3.508070 5.415068 6.225940 5.820956 6.496795 7.956612 7.654121 6.998765 8.566236 8.297581 8.545489 8.256592 10.053209 4.356346 3.781282 2.568101 2.511448 1.779412 0.000000 5.764461 2.609737 3.353338 3.901502 3.485159 2.202892 1.105806 2.142425 4.516337 4.774665 3.948215 6.301124 7.570347 6.154554 4.882248 6.780392 7.461934 8.487836 6.213559 8.286982 4.922546 4.228375 3.793222 4.358452 2.465336 2.623181 0.000000 5.635594 2.698770 3.235932 3.644109 2.915209 2.181849 1.108508 2.135142 4.427734 4.747169 3.984763 6.363817 7.782694 6.138461 4.955510 6.797900 7.951971 8.760626 6.267143 8.306309 4.425879 4.366497 2.688588 3.866084 3.086908 2.421959 1.763431 0.000000 1.021225 4.795635 3.337346 3.935931 5.367197 6.182172 5.886818 4.503678 2.063090 2.596240 4.015630 2.110301 2.593839 2.553189 4.981985 3.899939 3.131340 4.038610 4.937917 4.650907 3.511890 4.241821 5.512507 5.996014 6.297454 7.229170 6.574567 6.371625 0.000000 2.146082 5.946014 3.616677 3.096069 4.477333 5.564523 5.966979 5.052789 3.251386 4.551468 5.729588 1.110340 2.181265 5.042380 7.005022 6.441159 3.507272 2.649607 7.300589 7.285224 2.439140 2.918296 4.931082 4.620607 5.472193 6.518493 6.744178 6.608839 2.695195 0.000000 2.109661 5.029664 2.892078 2.709089 4.176195 4.805652 5.092485 4.172304 2.672443 3.907906 4.912585 1.104196 2.173607 4.581388 6.197591 5.924470 2.732765 2.852979 6.616344 6.911087 2.736906 2.165927 4.885908 4.497672 4.461191 5.848137 5.645584 5.945039 2.951189 1.786250 0.000000 2.674351 6.800964 5.042721 5.190008 6.705195 7.578308 7.602804 6.348656 3.993595 4.668235 6.082940 2.167443 1.113215 4.404424 7.013001 5.615171 2.174216 2.163315 6.823249 5.965795 4.683190 5.035721 7.087325 7.046063 7.425401 8.630033 8.223444 8.262350 2.344506 2.564107 3.073075 0.000000 2.630656 4.675628 4.217479 5.300390 6.642542 7.133823 6.449926 4.928860 2.811893 2.202471 3.475736 3.745009 3.789036 1.098056 3.918902 2.144195 3.525188 5.326480 3.425317 2.725235 5.146207 5.628198 6.738371 7.449284 7.242643 8.189593 6.919035 6.888452 1.960553 4.560263 4.320516 3.492030 0.000000 5.881588 2.590890 4.832399 6.310924 6.756978 6.316810 4.843490 3.940896 4.639994 3.452708 2.162473 7.113194 7.873148 3.915818 1.094611 3.466139 7.353783 9.308423 2.180655 4.735704 6.838462 6.902425 6.629806 7.858570 6.677750 7.005533 4.727459 4.842228 6.007719 7.889292 7.011276 8.054269 5.013178 0.000000 3.584960 6.179060 4.804629 5.137771 6.572320 6.858298 6.851977 5.770496 4.128235 4.674883 5.701464 2.872888 2.192602 4.754157 6.611709 5.807592 1.106999 2.775741 6.661633 6.411925 5.273209 4.552351 7.300578 6.970286 6.321250 7.921824 7.092779 7.789359 3.885643 3.806658 2.596348 3.098124 4.313237 7.481332 0.000000 4.046120 7.178418 5.901268 6.328273 7.848120 8.309418 8.193007 6.938854 4.884417 5.190721 6.406076 3.527851 2.200086 4.776629 7.116087 5.693059 1.105475 2.838043 6.820151 5.884505 6.220262 5.916218 8.431080 8.269654 7.900506 9.398172 8.512354 9.028024 3.888625 4.356264 3.782152 2.494345 4.019044 8.098644 1.787050 0.000000 2.750159 5.428579 4.379017 5.103411 6.598055 6.966824 6.643658 5.300871 3.274635 3.426788 4.616727 2.785215 2.209427 3.135295 5.360826 4.155578 1.105025 3.523281 5.178930 4.677041 5.120674 4.891670 7.095330 7.198572 6.681629 8.072189 6.963491 7.422839 2.678790 3.840974 2.990326 2.570976 2.587200 6.343830 1.785059 1.789623 0.000000 4.215569 7.621801 5.562703 5.162669 6.487460 7.154707 7.651172 6.818987 5.177127 6.227615 7.366144 2.798735 2.197320 6.486016 8.516455 7.753718 2.833991 1.107073 8.685864 8.374886 4.972951 4.397222 7.262523 6.485120 6.612436 8.105202 8.116841 8.550548 4.622446 2.956527 2.671021 3.094690 5.882298 9.396425 2.604979 3.245485 3.828627 0.000000 4.684475 8.513832 6.595227 6.408036 7.840232 8.603939 8.927750 7.892224 5.864739 6.690312 7.988586 3.508730 2.197461 6.568480 8.977782 7.731926 2.781789 1.105033 8.871750 8.037583 6.042477 5.832311 8.478215 7.922231 8.163549 9.603081 9.425991 9.761578 4.705031 3.693372 3.845959 2.524951 5.735137 9.958088 3.075205 2.617705 3.822439 1.784906 0.000000 4.103308 8.097431 5.880446 5.370716 6.695755 7.682263 8.188193 7.280021 5.354659 6.452715 7.738732 2.794363 2.207462 6.584586 8.893928 7.897016 3.522670 1.106096 8.963880 8.409607 4.814270 4.871360 7.267360 6.640836 7.362815 8.611447 8.843465 8.934445 4.284740 2.445320 3.259535 2.505417 5.825585 9.846121 3.813788 3.835868 4.386531 1.789908 1.788958 0.000000 6.233119 4.574995 6.175469 7.683881 8.482625 8.332689 6.991434 5.771950 5.400264 3.946672 3.454072 7.518744 7.855581 3.428924 2.162597 2.189584 7.182363 9.377738 1.097134 2.747782 7.959425 8.218224 8.359854 9.549856 8.615383 9.159812 7.007773 7.078961 5.955557 8.375502 7.686880 7.769992 4.321764 2.522220 7.575604 7.639309 6.078439 9.689374 9.801692 9.977342 0.000000 4.993913 6.286426 6.442087 7.634048 8.911422 9.292758 8.408969 6.893613 5.091446 4.099195 4.916064 6.011793 5.703218 2.666540 4.642377 2.182770 5.149489 7.141505 3.483292 1.103870 7.489880 7.977206 8.921940 9.770230 9.421363 10.319953 8.743140 8.744156 4.214011 6.811757 6.594845 5.209387 2.375512 5.621148 5.981305 5.203068 4.220553 7.788535 7.265239 7.700707 3.822400 0.000000 6.000172 6.259277 6.967307 8.289492 9.370151 9.646285 8.556603 7.118409 5.771010 4.526688 4.902521 7.234778 7.198392 3.282066 4.203967 2.179264 6.701530 8.696584 2.879642 1.106841 8.209268 8.804533 9.215992 10.324930 9.923710 10.586648 8.845969 8.696843 5.302766 7.990773 7.763222 6.738515 3.500724 4.986010 7.447089 6.883196 5.689393 9.298647 8.925360 9.199497 2.805696 1.785236 0.000000 6.036364 6.225844 6.970952 8.337346 9.506016 9.608605 8.535232 7.096401 5.780588 4.527187 4.883212 7.076519 6.851263 3.285311 4.180584 2.179610 6.001046 8.295882 2.866418 1.106752 8.410155 8.657809 9.548995 10.452328 9.697730 10.596906 8.657533 8.864692 5.458011 7.996719 7.438265 6.572339 3.497532 4.954941 6.609516 6.075065 4.976572 8.778757 8.426702 8.983949 2.790804 1.785524 1.778307 0.000000 C18H24N2 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 0 244.2059999999999 AuxInfo=1/0/N:17,18,20,5,6,4,7,19,15,14,12,13,16,3,10,8,11,9,1,2/E:(1,2)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:44NN2C3CCCCC3C3C3C3CCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s3s7;s1s3;s9;s2s10;s1;s12;s10;s11;s14;s13;s13;s15s16;s16;s4;s4;s5;s5;s6;s6;s7;s7;s1;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3318485 0.3012049 0.1675568 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= 14196 NPrTT= 71368 LenC2= 12713 LenP2D= 40216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.75D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -808.346272266115 -808.464961012116 -0.118688746001 -808.687907038285 -0.222946026170 -808.675516493791 0.012390544495 -808.728807880473 -0.053291386682 -808.731644586477 -0.002836706004 -808.731915675927 -0.000271089450 -808.731977652648 -0.000061976722 -808.731980359494 -0.000002706845 -808.732079067214 -0.000098707721 -808.732083419018 -0.000004351803 -808.732082019611 0.000001399406 -808.732083751316 -0.000001731705 -808.732083786640 -0.000000035324 -808.732083787426 -0.000000000786 -808.732083787528 -0.000000000102 -808.732083787526 0.000000000001 -808.732083787551 -0.000000000025 -808.732083788 18 8.044280474039e+02 -4.936869155583e+03 1.793985409767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 6.00D+02 1.56D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.96D+02 2.27D+00. 132 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 5.11D-01 4.85D-02. 132 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.48D-04 9.56D-04. 64 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.20D-08 1.23D-05. 4 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.50D-12 8.10D-08. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.30D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 598 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.756 3.686 238.527 0.593 -19.203 129.802 519.183 5.544 446.371 8.889 -68.349 231.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6071.100S Thu May 4 20:05:56 2017 -14.00960 -13.96572 -9.94661 -9.93271 -9.92506 -9.92214 -9.91528 -9.91104 -9.90812 -9.90149 -9.90072 -9.89677 -9.89437 -9.89211 -9.89168 -9.89086 -9.88813 -9.88615 -9.88586 -9.88235 -0.85838 -0.83755 -0.76616 -0.74309 -0.73237 -0.69884 -0.68579 -0.67015 -0.64943 -0.62630 -0.62026 -0.60855 -0.57591 -0.55090 -0.53924 -0.52444 -0.51855 -0.50104 -0.46967 -0.45321 -0.44059 -0.42446 -0.41846 -0.40466 -0.39782 -0.39394 -0.38502 -0.37934 -0.37460 -0.37127 -0.36974 -0.35840 -0.35348 -0.34578 -0.34394 -0.33776 -0.33307 -0.32906 -0.32072 -0.31311 -0.30633 -0.30176 -0.29622 -0.29129 -0.28434 -0.27330 -0.27176 -0.26931 -0.26145 -0.21210 -0.20171 -0.18236 -0.16715 -0.06118 -0.03123 -0.00041 0.04927 0.05120 0.07415 0.08330 0.09806 0.09867 0.10479 0.11059 0.11321 0.11841 0.11957 0.12864 0.13580 0.13699 0.14687 0.15013 0.15569 0.15604 0.15898 0.16082 0.16504 0.16893 0.17296 0.17669 0.18156 0.18633 0.19160 0.19230 0.19655 0.19899 0.20510 0.20653 0.21429 0.21920 0.22592 0.23808 0.24363 0.24517 0.25256 0.25379 0.25639 0.26373 0.26827 0.27286 0.27702 0.28293 0.28883 0.29183 0.30530 0.30767 0.31176 0.31498 0.32282 0.33099 0.33486 0.34124 0.34302 0.35078 0.35742 0.35958 0.36500 0.37535 0.38052 0.38739 0.39072 0.39336 0.39765 0.40112 0.40536 0.41173 0.41671 0.42817 0.43183 0.43730 0.44151 0.44995 0.46286 0.46925 0.47258 0.47949 0.49175 0.50909 0.51342 0.51916 0.52205 0.52942 0.53933 0.55570 0.57400 0.58076 0.58604 0.59248 0.61745 0.63859 0.64689 0.66412 0.66977 0.70789 0.71395 0.73769 0.74200 0.76245 0.78391 0.82332 0.82608 0.83707 0.87133 0.87792 0.88901 0.90789 0.92146 0.93260 0.95184 0.95972 0.96717 0.97636 0.98170 0.99592 1.02566 1.02926 1.03896 1.05655 1.06333 1.06838 1.06989 1.08573 1.09313 1.10040 1.11084 1.12789 1.13777 1.14489 1.15517 1.16344 1.17583 1.18274 1.21057 1.21341 1.23244 1.25319 1.26964 1.27582 1.29181 1.30526 1.33639 1.34970 1.37559 1.44767 1.46355 1.47389 1.52036 1.54358 22.32261 22.49257 22.49994 22.56287 22.58414 22.60473 22.62248 22.63479 22.63722 22.64606 22.65440 22.66260 22.69154 22.70813 22.72899 22.73688 22.80653 22.81983 31.53941 31.60758 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 N N 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 -0.432068 -0.014213 0.137286 -0.480631 -0.434111 -0.411244 -0.466818 -0.098195 0.238683 0.285287 -0.130543 -0.316871 -0.102852 -0.576451 -0.332401 0.420795 -0.694891 -0.696863 -0.358047 -0.821709 0.232564 0.200536 0.206259 0.203065 0.199971 0.211443 0.239987 0.228382 0.284528 0.204660 0.210092 0.190555 0.195977 0.259399 0.208109 0.214733 0.241558 0.208255 0.219694 0.215141 0.231400 0.219922 0.229789 0.229839 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 N C C C C C C C C C C C C C C C C C C -0.147539 -0.014213 0.137286 -0.047531 -0.024788 0.000171 0.001551 -0.098195 0.238683 0.285287 -0.130543 0.097881 0.087703 -0.380474 -0.073002 0.420795 -0.030492 -0.053772 -0.126647 -0.142159 0.00000 1.41517643e-02 1.65092337e+00 -2.82931335e-01 2.90755969e+02 3.68582819e+00 2.38526723e+02 5.92883785e-01 -1.92026524e+01 1.29801522e+02 -13.8634 -9.1475 -0.0004 0.0007 0.0008 3.8627 14.8572 35.9719 47.5834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9969 35.8414 47.5138 69.2956 81.2244 95.0195 103.1124 143.6328 174.4066 188.1673 192.7122 201.7501 225.9626 238.1166 276.8699 289.8231 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