Gaussian 09 GINC-KIMIK2034 CBGUSER 000208345 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.18799999999987 0 1 AuxInfo=1/0/N:18,9,10,19,17,16,12,15,13,7,11,4,8,5,14,6,3,2,1/E:(2,3)/CRV:7.3,8.3,11.3,13.3,15.3,16.3/rA:46ONCCCC3CC3CCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s2;s1s11;s12s14;s13;s16;s17;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s2;s11;s12;s13;s13;s16;s16;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13042.inp" -scrdir="/scratch/" chk=000208345.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000208345 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 14 19 5 13 31 4 6 9 10 5 20 21 7 22 8 11 8 23 24 12 25 26 27 28 29 30 14 32 15 33 16 34 35 15 38 17 36 37 18 39 40 41 42 43 44 45 46 1.3819 1.4465 1.4921 1.4954 1.0248 1.5479 1.5307 1.5419 1.5418 1.542 1.1044 1.1061 1.5422 1.1216 1.4131 1.3974 1.5022 1.1103 1.1103 1.4019 1.0958 1.0943 1.0956 1.0961 1.0938 1.0958 1.4062 1.0885 1.3973 1.0905 1.5371 1.113 1.1117 1.3979 1.0831 1.5342 1.1063 1.1092 1.527 1.1081 1.1076 1.0958 1.0963 1.0959 1.0937 1.0936 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 14 5 5 13 4 4 4 6 6 9 3 3 3 5 5 20 2 2 2 4 4 7 3 3 8 5 5 5 8 8 23 6 6 7 3 3 3 25 25 26 3 3 3 28 28 29 6 6 14 8 8 15 2 2 2 16 16 34 1 1 11 12 12 14 13 13 13 17 17 36 16 16 16 18 18 39 17 17 17 41 41 42 1 1 1 44 44 45 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 13 31 31 6 9 10 9 10 10 5 20 21 20 21 21 4 7 22 7 22 22 8 11 11 8 23 24 23 24 24 7 12 12 25 26 27 26 27 27 28 29 30 29 30 30 14 32 32 15 33 33 16 34 35 34 35 35 11 15 15 14 38 38 17 36 37 36 37 37 18 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.6619 113.1536 110.553 110.0812 111.4644 107.8847 109.8225 110.0773 107.8856 109.7025 111.4243 109.6323 109.5411 110.5168 109.7686 105.8002 113.9501 107.6015 108.0192 108.9315 109.3528 108.8725 122.1311 118.6305 119.213 112.2295 108.8241 110.4263 110.9048 109.0239 105.2036 122.4199 119.7393 117.8318 111.7655 111.438 111.309 107.1189 107.0957 107.8782 111.2765 111.5047 111.488 107.826 107.0359 107.4891 119.7905 121.4852 118.7243 121.6724 119.5633 118.7643 109.2558 107.6751 113.0661 109.8861 110.1672 106.7075 112.5559 125.6648 121.7792 117.8035 120.1772 122.0192 111.1315 110.4318 109.4699 109.9972 110.0969 105.5667 111.5822 109.8505 110.0227 109.6262 109.6865 105.9143 111.1958 111.5666 111.6788 107.3931 107.4465 107.3287 110.3599 110.3555 101.8546 111.8793 110.9823 110.9843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D123 D124 D125 19 19 14 14 14 13 13 13 31 31 31 5 5 5 31 31 31 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 20 20 20 21 21 21 2 2 2 4 4 4 22 22 22 3 3 11 11 3 3 8 8 5 5 23 23 24 24 6 6 7 7 6 6 32 32 8 8 33 33 2 2 2 34 34 34 35 35 35 1 1 11 11 13 13 13 36 36 36 37 37 37 16 16 16 39 39 39 40 40 40 1 1 1 1 1 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 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 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 19 19 19 5 5 5 5 5 5 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 15 44 45 46 4 7 22 4 7 22 16 34 35 16 34 35 5 20 21 5 20 21 5 20 21 8 11 8 11 8 11 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 7 22 2 7 22 2 7 22 8 23 24 8 23 24 8 23 24 7 12 7 12 14 32 14 32 6 12 6 12 6 12 15 33 15 33 1 15 1 15 14 38 14 38 17 36 37 17 36 37 17 36 37 12 38 12 38 18 39 40 18 39 40 18 39 40 41 42 43 41 42 43 41 42 43 -179.7481 0.1788 61.9963 -62.1733 179.9113 73.1777 -165.9345 -48.5441 -50.8197 70.068 -172.5416 -177.2708 63.4229 -54.1996 -53.0156 -172.3219 70.0556 -45.5075 -168.1711 76.1474 -166.4704 70.866 -44.8155 73.999 -48.6647 -164.3461 14.7562 -167.091 134.4293 -47.4179 -105.8923 72.2605 -172.4946 -52.6738 67.8023 65.6804 -174.4988 -54.0227 -52.888 66.9328 -172.5911 -61.0403 59.3925 179.5412 60.6312 -178.9359 -58.7872 -179.4536 -59.0208 61.1279 -175.2803 64.5767 -54.2988 -53.1258 -173.2688 67.8557 63.1969 -56.9461 -175.8216 -174.3245 62.5434 -52.4564 -50.3346 -173.4666 71.5335 68.841 -54.2911 -169.2909 -2.5248 178.5894 179.3328 0.447 -178.743 1.269 -0.5352 179.4768 20.742 -160.3519 142.6959 -38.3981 -101.9226 76.9835 -0.1025 179.9263 -179.0389 0.9898 -179.7834 0.2864 0.2049 -179.7252 -0.1501 179.9637 179.8214 -0.0648 -176.1058 61.5352 -54.2784 -58.1777 179.4633 63.6497 59.1149 -63.2441 -179.0577 -179.8613 0.0226 0.0593 179.9432 -179.7072 58.5011 -57.72 -57.0968 -178.8885 64.8904 58.8314 -62.9603 -179.1814 -179.6171 -59.7476 60.3698 -57.6959 62.1735 -177.7091 58.2021 178.0715 -61.8111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 276 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 46 46 46 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= 70605 LenC2= 12070 LenP2D= 37982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.00D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00248 0.00256 0.00310 0.00315 0.00409 0.00414 0.00450 0.00560 0.01037 0.01076 0.01345 0.01529 0.01689 0.01930 0.02049 0.02058 0.02087 0.02099 0.02115 0.02126 0.02847 0.03021 0.03440 0.03509 0.03891 0.04136 0.04629 0.04733 0.04779 0.04821 0.05165 0.05325 0.05351 0.05387 0.05408 0.05443 0.05489 0.05506 0.05541 0.05565 0.05956 0.07018 0.08292 0.08370 0.08390 0.08535 0.08949 0.09404 0.09927 0.10150 0.10588 0.12058 0.12210 0.12229 0.12574 0.13100 0.14414 0.15429 0.15930 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16030 0.16063 0.16119 0.16419 0.16632 0.18186 0.21585 0.21902 0.21936 0.22157 0.22687 0.22839 0.23448 0.24951 0.25428 0.26398 0.27004 0.27366 0.28122 0.28218 0.28393 0.28714 0.29140 0.29642 0.29945 0.31064 0.31424 0.32272 0.32308 0.32462 0.32561 0.32595 0.32759 0.32817 0.32868 0.33005 0.33039 0.33196 0.33439 0.33966 0.34098 0.34122 0.34145 0.34163 0.34174 0.34197 0.34230 0.34339 0.34382 0.34394 0.34716 0.34886 0.35342 0.35992 0.39336 0.39629 0.41371 0.43576 0.44778 0.45250 0.45553 0.47197 0.50410 RFO step: Lambda=-2.09626943D-07. 1 2 3 0.00151468 0.00000117 0.00000000 0.00000180 0.00000174 0.00000174 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 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 A88 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 D123 D124 D125 2.66254 2.76425 2.80183 2.79462 1.94893 2.94519 2.92359 2.94020 2.94871 2.93194 2.09340 2.10018 2.90924 2.09514 2.70186 2.67256 2.88173 2.08894 2.10305 2.67377 2.08715 2.09137 2.08853 2.08774 2.09162 2.08799 2.66851 2.06892 2.66638 2.07383 2.91439 2.09554 2.11583 2.67492 2.06745 2.92075 2.10009 2.09246 2.91788 2.09607 2.09652 2.08917 2.09046 2.09095 2.09383 2.09384 2.07900 2.04603 2.03916 1.93996 1.94702 1.93184 1.88291 1.91382 1.93809 1.90171 1.89505 1.98862 1.89204 1.90392 1.92567 1.88076 1.86915 2.00305 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0.00071 0.00014 -0.00038 0.00006 -0.00046 0.00002 -0.00051 0.00036 0.00024 0.00087 0.00075 -0.00023 -0.00003 -0.00024 -0.00003 0.00031 -0.00004 0.00043 0.00008 0.00063 0.00046 0.00066 0.00054 0.00037 0.00057 0.00070 0.00052 0.00072 -0.00025 0.00010 -0.00048 -0.00012 0.00006 0.00004 0.00018 0.00010 0.00009 0.00022 0.00002 0.00001 0.00014 0.00015 0.00006 0.00013 0.00016 0.00007 0.00014 0.00002 -0.00006 0.00001 2.66222 2.76438 2.80178 2.79477 1.94895 2.94517 2.92363 2.94014 2.94849 2.93199 2.09346 2.10021 2.90936 2.09509 2.70188 2.67253 2.88168 2.08900 2.10309 2.67371 2.08727 2.09138 2.08859 2.08781 2.09167 2.08803 2.66873 2.06888 2.66654 2.07379 2.91435 2.09551 2.11575 2.67489 2.06746 2.92064 2.10014 2.09251 2.91780 2.09607 2.09655 2.08922 2.09051 2.09098 2.09378 2.09380 2.07904 2.04651 2.03945 1.94004 1.94706 1.93203 1.88300 1.91385 1.93766 1.90164 1.89522 1.98865 1.89195 1.90422 1.92576 1.88065 1.86892 2.00331 1.90928 1.85955 1.88896 1.90155 1.89907 2.13130 2.07863 2.07263 1.97000 1.91018 1.88392 1.93035 1.91255 1.85258 2.13453 2.07201 2.07662 1.95594 1.91779 1.93698 1.87658 1.88451 1.88976 1.94828 1.92421 1.93520 1.89055 1.87593 1.88767 2.12381 2.11269 2.04669 2.13936 2.07024 2.07358 1.93654 1.87852 1.98534 1.90714 1.89561 1.85795 2.01250 2.17674 2.09394 2.06458 2.09394 2.12464 1.97164 1.90754 1.89605 1.90334 1.92307 1.85877 1.96829 1.90556 1.90907 1.91117 1.91111 1.85520 1.94624 1.93657 1.93676 1.88210 1.88153 1.87792 1.94508 1.94535 1.83617 1.90920 1.91346 1.91328 -3.13779 0.00000 1.06930 -1.06915 -3.14148 1.22428 -2.93210 -0.88202 -1.03782 1.08899 3.13906 3.03723 0.95142 -1.10249 -0.98718 -3.07298 1.15629 -0.76413 -2.91547 1.33819 -2.88748 1.24437 -0.78516 1.33452 -0.81681 -2.84634 0.22492 -2.95513 2.31579 -0.86427 -1.88101 1.22212 -3.02787 -0.94266 1.14690 1.13546 -3.06251 -0.97295 -0.95476 1.13046 -3.06317 -1.04810 1.05403 -3.13917 1.06896 -3.11210 -1.02211 -3.10167 -0.99955 1.09044 -3.03808 1.10729 -0.95505 -0.90524 -3.04305 1.17779 1.12963 -1.00819 -3.07053 -3.06126 1.06407 -0.94488 -0.86707 -3.02493 1.24931 1.19685 -0.96101 -2.96995 -0.04122 3.10789 3.13871 0.00463 -3.11475 0.02723 -0.01031 3.13167 0.37735 -2.77178 2.52402 -0.62511 -1.72271 1.41134 0.00382 -3.13516 -3.13051 0.01370 -3.13769 0.00751 0.00354 -3.13445 -0.00666 -3.14118 3.13231 -0.00221 -3.13995 1.02089 -1.00063 -1.07136 3.08947 1.06796 0.94872 -1.17363 3.08804 -3.13663 -0.00224 0.00100 3.13539 -3.13338 1.02113 -1.00226 -1.00866 -3.13734 1.12245 1.02565 -1.10303 -3.12643 -3.13544 -1.03699 1.04988 -1.00992 1.08852 -3.10779 1.01777 3.11622 -1.08009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000018 0.007958 0.001515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.814270e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 14 19 5 13 31 4 6 9 10 5 20 21 7 22 8 11 8 23 24 12 25 26 27 28 29 30 14 32 15 33 16 34 35 15 38 17 36 37 18 39 40 41 42 43 44 45 46 1.409 1.4628 1.4827 1.4789 1.0313 1.5585 1.5471 1.5559 1.5604 1.5515 1.1078 1.1114 1.5395 1.1087 1.4298 1.4143 1.5249 1.1054 1.1129 1.4149 1.1045 1.1067 1.1052 1.1048 1.1068 1.1049 1.4121 1.0948 1.411 1.0974 1.5422 1.1089 1.1197 1.4155 1.094 1.5456 1.1113 1.1073 1.5441 1.1092 1.1094 1.1055 1.1062 1.1065 1.108 1.108 1.1002 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A88 14 5 5 13 4 4 4 6 6 9 3 3 3 5 5 20 2 2 2 4 4 7 3 3 8 5 5 5 8 8 23 6 6 7 3 3 3 25 25 26 3 3 3 28 28 29 6 6 14 8 8 15 2 2 2 16 16 34 1 1 11 12 12 14 13 13 13 17 17 36 16 16 16 18 18 39 17 17 17 41 41 42 1 1 1 44 44 45 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 13 31 31 6 9 10 9 10 10 5 20 21 20 21 21 4 7 22 7 22 22 8 11 11 8 23 24 23 24 24 7 12 12 25 26 27 26 27 27 28 29 30 29 30 30 14 32 32 15 33 33 16 34 35 34 35 35 11 15 15 14 38 38 17 36 37 36 37 37 18 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.229 116.8355 111.1517 111.5558 110.6861 107.8828 109.6536 111.0441 108.96 108.5783 113.9397 108.4059 109.0867 110.3325 107.7596 107.0944 114.7663 109.4025 106.5291 108.2294 108.9592 108.823 122.1148 119.1041 118.7432 112.8574 109.4661 107.9416 110.5855 109.5835 106.1532 122.3085 118.7117 118.9785 112.0652 109.8694 110.9823 107.5236 107.9826 108.2764 111.628 110.241 110.8651 108.3284 107.49 108.1631 121.6978 121.0331 117.2691 122.5893 118.6092 118.8013 110.9534 107.6359 113.7595 109.2714 108.6038 106.4479 115.3123 124.7152 119.9721 118.2825 119.9724 121.7437 112.962 109.2987 108.6358 109.0457 110.1848 106.5068 112.7689 109.1828 109.3799 109.5029 109.4975 106.3014 111.5047 110.9542 110.9643 107.8451 107.8086 107.5974 111.4498 111.4683 105.206 109.3712 109.6366 109.6237 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D122 D123 D124 19 19 14 14 14 13 13 13 31 31 31 5 5 5 31 31 31 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 20 20 20 21 21 21 2 2 2 4 4 4 22 22 22 3 3 11 11 3 3 8 8 5 5 23 23 24 24 6 6 7 7 6 6 32 32 8 8 33 33 2 2 2 34 34 34 35 35 35 1 1 11 11 13 13 13 36 36 36 37 37 37 16 16 16 39 39 39 40 40 1 1 1 1 1 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 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 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 14 19 19 19 5 5 5 5 5 5 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 15 44 45 46 4 7 22 4 7 22 16 34 35 16 34 35 5 20 21 5 20 21 5 20 21 8 11 8 11 8 11 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 7 22 2 7 22 2 7 22 8 23 24 8 23 24 8 23 24 7 12 7 12 14 32 14 32 6 12 6 12 6 12 15 33 15 33 1 15 1 15 14 38 14 38 17 36 37 17 36 37 17 36 37 12 38 12 38 18 39 40 18 39 40 18 39 40 41 42 43 41 42 43 41 42 -179.7736 0.0213 61.2242 -61.2863 -180.0282 70.1935 -167.9534 -50.4797 -59.3924 62.4607 179.9344 173.9749 54.4646 -63.2176 -56.6309 -176.1412 66.1766 -43.7938 -167.0518 76.6551 -165.4723 71.2698 -45.0234 76.4469 -46.8111 -163.1042 12.8827 -169.3871 132.6822 -49.5876 -107.7714 69.9588 -173.4391 -53.9702 65.7477 65.1046 -175.4265 -55.7086 -54.6697 64.7992 -175.4829 -60.076 60.3714 -179.8857 61.21 -178.3426 -58.5997 -177.7236 -57.2762 62.4667 -174.0416 63.4698 -54.7154 -51.8375 -174.326 67.4888 64.7684 -57.7201 -175.9054 -175.3915 60.9876 -54.1379 -49.6867 -173.3076 71.5669 68.5853 -55.0355 -170.161 -2.3485 178.0523 179.9135 0.3142 -178.4381 1.5834 -0.6307 179.3908 21.6123 -158.7894 144.6123 -35.7895 -98.7052 80.8931 0.1981 -179.6453 -179.4148 0.7419 -179.7629 0.4317 0.2164 -179.589 -0.3996 -179.9744 179.4434 -0.1313 -179.9415 58.4664 -57.3693 -61.4151 176.9928 61.1571 54.318 -67.2741 176.8902 -179.701 -0.1341 0.085 179.6518 -179.5328 58.5038 -57.4355 -57.7981 -179.7615 64.2992 58.7638 -63.1995 -179.1389 -179.6562 -59.419 60.1461 -57.8735 62.3637 -178.0713 58.3128 178.55 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:18,9,10,19,17,16,12,15,13,7,11,4,8,5,14,6,3,2,1/E:(2,3)/CRV:7.3,8.3,11.3,13.3,15.3,16.3/rA:46ONCCCC3CC3CCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s2;s1s11;s12s14;s13;s16;s17;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s2;s11;s12;s13;s13;s16;s16;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.848093 0.000000 4.832601 3.900406 0.000000 6.128266 2.544028 1.547907 0.000000 6.421109 1.492057 2.552965 1.542032 0.000000 3.621367 4.337432 1.530682 2.544209 2.891269 0.000000 5.662783 2.448724 3.033165 2.509846 1.542194 2.555232 0.000000 4.160796 3.801858 2.576922 2.878889 2.527380 1.413069 1.502152 0.000000 5.013976 5.036151 1.541883 2.497866 3.871722 2.518094 4.286117 3.722925 0.000000 5.224973 4.453925 1.541807 2.528200 3.155078 2.483899 3.916247 3.484340 2.521411 0.000000 2.319024 5.731736 2.519004 3.831224 4.275708 1.397364 3.821070 2.424212 2.940795 3.116019 0.000000 3.703546 4.925825 3.854642 4.275109 3.796924 2.434637 2.487604 1.401905 4.848105 4.642535 2.790503 0.000000 8.855991 1.495433 4.513610 3.174531 2.493435 5.289526 3.802222 5.008853 5.567111 4.687078 6.650315 6.208556 0.000000 1.381897 6.515064 3.818195 4.959985 5.115889 2.425407 4.286500 2.785728 4.286093 4.378768 1.406213 2.393445 7.581040 0.000000 2.473114 6.202274 4.366815 5.165244 4.950919 2.836770 3.792824 2.444326 5.102378 5.033921 2.449900 1.397271 7.416260 1.397886 0.000000 10.250019 2.472849 5.949527 4.510461 3.829823 6.682844 4.908091 6.264399 6.896018 6.211552 8.067396 7.375631 1.537069 8.941299 8.661328 0.000000 11.372282 3.839990 6.903154 5.555784 5.024626 7.802851 6.257791 7.530186 7.786223 6.905879 9.149333 8.687888 2.533072 10.108994 9.926882 1.534157 0.000000 12.739092 5.003579 8.306122 6.890437 6.330900 9.160183 7.430245 8.789101 9.136325 8.401631 10.530347 9.886784 3.894281 11.446131 11.178333 2.531537 1.526973 0.000000 1.446543 8.870860 6.169958 7.373095 7.499061 4.840229 6.548148 5.083379 6.413482 6.568683 3.657669 4.265925 9.965227 2.420369 2.872178 11.311938 12.489582 13.819839 0.000000 6.994895 2.767988 2.182766 1.104406 2.188913 3.486801 3.478091 3.941331 2.821094 2.674936 4.676052 5.342952 2.850430 5.901175 6.203593 4.157988 4.965950 6.336214 8.297187 0.000000 6.338503 2.832397 2.182867 1.106121 2.180633 2.923233 2.719292 3.134228 2.605468 3.472655 4.136160 4.430007 3.650215 5.179577 5.325851 4.741451 5.901347 7.095335 7.538918 1.763084 0.000000 6.424743 2.125907 2.749996 2.186790 1.121574 3.085072 2.180658 2.848078 4.223750 2.772529 4.345118 4.019137 2.641342 5.177072 5.070361 4.092328 5.066795 6.466052 7.499492 2.580328 3.103969 0.000000 6.146682 2.697987 3.984889 3.470114 2.171697 3.394255 1.110346 2.163239 5.330714 4.619154 4.537260 2.667273 4.000320 4.776595 4.036047 4.964061 6.304012 7.404130 6.869531 4.327046 3.764490 2.459904 0.000000 6.104454 2.640171 3.581497 2.855464 2.192362 3.148830 1.110340 2.139313 4.554591 4.719765 4.351241 2.897574 4.111733 4.750221 4.185360 4.979923 6.436040 7.466822 6.931691 3.813250 2.617233 3.103971 1.764187 0.000000 4.496338 5.993035 2.198025 3.471638 4.725383 2.831368 5.028070 4.197551 1.095830 2.729688 2.726987 5.139554 6.500835 4.046228 5.105852 7.884473 8.722768 10.111854 5.927544 3.776645 3.672323 4.914872 6.016506 5.384903 0.000000 6.066373 5.151487 2.192752 2.689004 4.194488 3.479521 4.909509 4.598205 1.094265 2.836457 4.000518 5.818088 5.423756 5.366305 6.164190 6.678168 7.412755 8.740477 7.479869 2.573734 2.789730 4.536316 5.948806 5.140653 1.761874 0.000000 5.019481 5.201096 2.192177 2.812462 4.139879 2.731902 4.283901 3.728430 1.095641 3.483994 3.119162 4.736189 5.924236 4.279897 4.989142 7.135610 8.154897 9.414317 6.331778 3.311488 2.480666 4.720438 5.377316 4.296465 1.762717 1.770302 0.000000 5.501880 4.098238 2.192069 2.792311 2.844703 2.740857 3.614125 3.354130 3.487734 1.096125 3.501302 4.439277 4.302479 4.552351 4.969137 5.835428 6.519203 8.021364 6.728061 2.994455 3.848462 2.119022 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-143.9801 11.7620 -1.2770 -33.1532 -37.1221 -6.0774 -1.5995 6.0824 -0.8182 -9.4164 -9459.7107 -1213.6727 -501.9899 136.7959 -46.7021 -158.4084 -123.0363 -131.6503 -154.0367 -1844.6455 -1786.5379 -289.6408 -38.8749 -27.2030 -66.5201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:18,9,10,19,17,16,12,15,13,7,11,4,8,5,14,6,3,2,1/E:(2,3)/CRV:7.3,8.3,11.3,13.3,15.3,16.3/rA:46ONCCCC3CC3CCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s2;s1s11;s12s14;s13;s16;s17;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s2;s11;s12;s13;s13;s16;s16;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.970560 0.000000 4.930487 3.940127 0.000000 6.230135 2.555942 1.558530 0.000000 6.540935 1.482665 2.607415 1.551517 0.000000 3.706729 4.380522 1.547095 2.554607 2.936108 0.000000 5.774001 2.466763 3.067814 2.504331 1.539504 2.588503 0.000000 4.249164 3.838656 2.605682 2.883841 2.553309 1.429763 1.524948 0.000000 5.154542 5.068059 1.555889 2.517745 3.921147 2.557932 4.319063 3.764663 0.000000 5.319695 4.518016 1.560392 2.549452 3.248607 2.529235 3.999632 3.557347 2.530337 0.000000 2.383386 5.789615 2.553838 3.867013 4.335056 1.414256 3.866549 2.447262 3.018896 3.158048 0.000000 3.754320 4.984320 3.886331 4.295362 3.834808 2.447416 2.533394 1.414899 4.897924 4.712363 2.789588 0.000000 9.005381 1.478851 4.584830 3.210521 2.522884 5.359906 3.831750 5.065829 5.620349 4.794674 6.738286 6.280727 0.000000 1.408953 6.603728 3.870208 5.016416 5.198166 2.468376 4.368272 2.844298 4.370091 4.438919 1.412113 2.426360 7.691911 0.000000 2.502080 6.273509 4.408518 5.202331 5.007353 2.862482 3.854114 2.478588 5.171628 5.100873 2.448447 1.410986 7.504535 1.415507 0.000000 10.399731 2.489316 6.070415 4.623682 3.860406 6.772006 4.924601 6.313452 7.037406 6.336590 8.171550 7.422440 1.542231 9.050876 8.728594 0.000000 11.562241 3.874790 7.037346 5.665730 5.092141 7.921363 6.315264 7.620066 7.918467 7.061569 9.286441 8.782915 2.574331 10.257457 10.041059 1.545596 0.000000 12.936725 5.062284 8.482495 7.054105 6.409182 9.299648 7.486944 8.880795 9.338595 8.582704 10.687158 9.969764 3.952351 11.600913 11.283087 2.572990 1.544077 0.000000 1.462779 8.975128 6.266207 7.465012 7.599288 4.917825 6.639107 5.153644 6.559038 6.671617 3.719560 4.296618 10.096088 2.451707 2.887630 11.426474 12.652261 13.976214 0.000000 7.087662 2.775675 2.178640 1.107780 2.197452 3.491572 3.476629 3.947260 2.826865 2.658955 4.704294 5.362128 2.887059 5.947957 6.235583 4.302673 5.095359 6.536985 8.383615 0.000000 6.450159 2.833048 2.190193 1.111368 2.166622 2.930775 2.689271 3.126868 2.618359 3.493218 4.177388 4.444811 3.657379 5.242525 5.364579 4.862417 5.996751 7.265607 7.639708 1.784966 0.000000 6.534496 2.088746 2.806358 2.180406 1.108701 3.125011 2.168111 2.863039 4.283378 2.891595 4.399117 4.039680 2.676867 5.247827 5.111421 4.077716 5.126570 6.510111 7.588751 2.572750 3.082103 0.000000 6.243589 2.718495 4.027733 3.469337 2.173999 3.426469 1.105420 2.175505 5.369096 4.727282 4.576202 2.698200 4.042598 4.848487 4.083681 4.942741 6.353653 7.421347 6.940215 4.333132 3.732212 2.463107 0.000000 6.230674 2.642322 3.577391 2.812797 2.159662 3.167043 1.112886 2.168327 4.536800 4.762699 4.393319 2.982422 4.097466 4.848001 4.280983 4.992470 6.461490 7.514127 7.048613 3.774681 2.538768 3.070751 1.773407 0.000000 4.631259 6.042417 2.220753 3.501948 4.794677 2.875872 5.077847 4.249519 1.104470 2.752288 2.806718 5.192832 6.579975 4.123040 5.173956 8.038391 8.878559 10.330821 6.074833 3.793847 3.691547 5.003586 6.075954 5.384159 0.000000 6.213911 5.157677 2.194555 2.697818 4.221862 3.514593 4.928996 4.634253 1.106706 2.803730 4.078199 5.867267 5.443880 5.453453 6.235982 6.812367 7.522423 8.940101 7.635566 2.561098 2.809909 4.568030 5.972407 5.110885 1.783461 0.000000 5.209484 5.205495 2.207657 2.813078 4.161352 2.785095 4.297149 3.769470 1.105203 3.506016 3.233339 4.797801 5.935312 4.405567 5.087111 7.245743 8.243190 9.579621 6.523940 3.301419 2.464724 4.752676 5.389740 4.254808 1.787465 1.792603 0.000000 5.600429 4.172194 2.219497 2.813190 2.951142 2.801850 3.727489 3.453355 3.510632 1.104787 3.548591 4.536356 4.414923 4.626844 5.056700 5.928179 6.655064 8.160659 6.832813 2.967706 3.876367 2.255198 4.230326 4.658401 3.796063 3.805658 4.383465 0.000000 6.308431 4.711730 2.203399 2.795393 3.681815 3.498545 4.717595 4.501857 2.747087 1.106840 4.152959 5.738851 4.678125 5.485635 6.178821 6.182926 6.703174 8.240558 7.695652 2.446534 3.712149 3.356856 5.468737 5.388909 3.032542 2.563282 3.790541 1.792962 0.000000 4.718951 5.561347 2.209933 3.520227 4.220836 2.769026 4.734931 3.972788 2.798925 1.104916 2.865393 4.906094 5.888322 4.089357 4.986103 7.429895 8.139151 9.665307 6.092537 3.701980 4.352698 3.831001 5.430870 5.512499 2.566017 3.210181 3.794233 1.781889 1.791197 0.000000 8.244206 1.031331 4.267787 2.793544 2.089370 4.682044 2.709468 4.104347 5.172494 5.111521 6.084811 5.207849 2.090783 6.874408 6.510322 2.698020 4.148779 5.166994 9.229094 3.067281 2.650695 2.968075 3.078802 2.439878 6.213338 5.245906 5.104342 4.934386 5.285159 6.139293 0.000000 2.534017 6.450179 2.762498 4.262641 4.996805 2.189800 4.771728 3.451411 2.787410 3.105134 1.094823 3.883755 7.247079 2.146945 3.421426 8.731408 9.736108 11.185508 3.993400 4.919132 4.599445 5.008662 5.545511 5.281172 2.193186 3.772242 3.164837 3.730875 3.954902 2.525354 6.754458 0.000000 4.656370 5.066217 4.767857 4.906906 4.163826 3.437913 2.704740 2.166399 5.840658 5.589878 3.886984 1.097422 6.428283 3.419084 2.164998 7.396789 8.818019 9.887386 4.956152 5.966634 4.993411 4.398532 2.479958 3.011965 6.224642 6.759559 5.679037 5.285272 6.582447 5.876806 5.241978 4.981100 0.000000 8.912945 2.100087 4.667093 3.545258 2.722653 5.399731 4.054929 5.148628 5.856414 4.540376 6.707282 6.313383 1.108911 7.638021 7.477247 2.176474 2.828707 4.260541 9.990737 3.213527 4.249387 2.402630 4.126470 4.580436 6.704453 5.718891 6.334410 3.957877 4.438479 5.584926 2.978606 7.193046 6.484026 0.000000 9.096583 2.185145 4.362048 2.999668 2.887016 5.411985 4.327684 5.389862 5.154171 4.545942 6.748055 6.714951 1.119651 7.846747 7.843911 2.175740 2.766154 4.211288 10.289513 2.334136 3.409510 3.110904 4.769488 4.533258 6.124343 4.781008 5.512896 4.385850 4.207091 5.645113 2.550889 7.108358 7.009904 1.785049 0.000000 10.630145 2.727250 6.295602 4.761641 4.159450 6.986747 5.077447 6.502166 7.102539 6.793196 8.398914 7.602633 2.178619 9.270871 8.926553 1.111321 2.178283 2.795656 11.649908 4.493552 4.743002 4.634852 5.191744 4.899241 8.160927 6.861639 7.153954 6.522133 6.644708 7.892982 2.496118 8.969740 7.551186 3.092997 2.550328 0.000000 10.508839 2.706603 6.522595 5.138640 4.080481 7.007567 4.905856 6.352237 7.635067 6.782547 8.394709 7.308899 2.167011 9.134175 8.658677 1.107282 2.189973 2.819469 11.430104 5.002175 5.405975 4.210251 4.677859 5.013120 8.609798 7.540694 7.823573 6.235909 6.772256 7.843545 2.992880 9.055564 7.135953 2.500767 3.086676 1.777745 0.000000 2.802774 7.155228 5.502465 6.258851 5.963237 3.956322 4.708279 3.460556 6.232960 6.153498 3.451042 2.174907 8.425069 2.197757 1.094049 9.582580 10.927251 12.118909 2.596051 7.303609 6.383461 6.048528 4.766645 5.067495 6.186628 7.308173 6.097434 6.054097 7.241654 5.985732 7.370717 4.334023 2.486301 8.382191 8.831874 9.773349 9.427108 0.000000 11.512357 4.169726 7.098988 5.868958 5.211677 7.965765 6.479694 7.700387 8.089769 6.894392 9.281455 8.836615 2.805043 10.240313 10.049696 2.178484 1.109192 2.181296 12.594570 5.283947 6.383053 5.006161 6.439939 6.804399 8.973252 7.718333 8.540017 6.368036 6.532120 7.926164 4.676567 9.708591 8.893522 2.604937 3.081299 3.093082 2.539607 10.926290 0.000000 11.599188 4.168339 6.867635 5.520383 5.254289 7.924616 6.592310 7.803763 7.566098 6.880594 9.261527 9.060893 2.799849 10.339212 10.259805 2.181214 1.109428 2.181403 12.770851 4.783451 5.812690 5.347849 6.805984 6.704596 8.519575 7.033870 7.909266 6.624984 6.375745 7.950356 4.363068 9.604083 9.211761 3.162412 2.526557 2.535192 3.101809 11.205293 1.775374 0.000000 13.763731 6.003949 9.217694 7.838931 7.281067 10.124543 8.443470 9.792086 10.028312 9.192659 11.490155 10.915662 4.772027 12.454879 12.200727 3.537030 2.204069 1.105542 14.841024 7.216496 8.102710 7.300665 8.399369 8.520412 10.989645 9.547018 10.333740 8.777397 8.751995 10.254742 6.160593 11.926152 10.875141 4.956004 4.890561 3.813910 3.834004 13.058306 2.527476 2.530278 0.000000 13.077152 5.219255 8.858419 7.447559 6.592254 9.522816 7.525775 8.960236 9.841767 8.960549 10.909524 9.938492 4.275166 11.718528 11.282432 2.835655 2.197638 1.106225 14.032797 7.058372 7.685881 6.640544 7.298723 7.578702 10.826623 9.547958 10.069833 8.430391 8.730926 10.030757 5.372748 11.489700 9.746663 4.472754 4.780996 3.152916 2.631287 12.050127 2.548419 3.107575 1.787598 0.000000 13.157372 5.222256 8.675435 7.177281 6.629657 9.491403 7.627931 9.053729 9.415685 8.951202 10.895495 10.143949 4.274395 11.809043 11.475169 2.841607 2.197960 1.106483 14.195773 6.691643 7.219876 6.905952 7.630163 7.493799 10.453401 9.001970 9.540427 8.628594 8.614466 10.051209 5.105585 11.403519 10.044422 4.822306 4.443333 2.610097 3.184832 12.309486 3.107651 2.545611 1.787392 1.785538 0.000000 2.133725 8.963342 6.550095 7.683979 7.615668 5.150829 6.628788 5.206124 7.071736 6.816162 4.087561 4.222493 10.069817 2.775330 2.872457 11.368449 12.585548 13.888206 1.108006 8.605684 7.962213 7.488780 6.764301 7.145339 6.653881 8.137106 7.127888 6.800836 7.880688 6.266095 9.301931 4.491058 4.747454 9.872901 10.361632 11.668511 11.280837 2.386254 12.457149 12.786114 14.749338 13.869874 14.171384 0.000000 2.133959 9.038304 6.562739 7.628830 7.736916 5.151833 6.629395 5.208728 6.804224 7.191759 4.090390 4.226193 10.258554 2.776057 2.873262 11.518648 12.821315 14.086425 1.108014 8.612851 7.655937 7.865503 6.924203 6.878556 6.425802 7.903857 6.591479 7.375880 8.217509 6.732014 9.181274 4.496300 4.754369 10.255509 10.479951 11.649601 11.499465 2.388467 12.847046 12.958876 14.998558 14.125073 14.231549 1.808256 0.000000 2.047991 9.927120 6.975047 8.272113 8.519573 5.739204 7.640751 6.133516 7.111163 7.283541 4.431256 5.362894 10.998070 3.331299 3.961465 12.367744 13.552372 14.909510 1.100158 9.135411 8.455349 8.480824 7.985907 8.053863 6.485782 8.152685 7.107070 7.519091 8.254436 6.581329 10.188605 4.462956 6.052800 10.872801 11.129123 12.599766 12.412916 3.689662 13.475362 13.623508 15.748581 15.000455 15.137859 1.804802 1.804665 0.000000 0.9886449 0.1295721 0.1192886 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 231 231 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 70605 LenC2= 12004 LenP2D= 37672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.28D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 230 230 231 231 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -792.454872728602 -792.596343135757 -0.141470407154 -792.862864993061 -0.266521857305 -792.863238245463 -0.000373252402 -792.880654628569 -0.017416383106 -792.881124929719 -0.000470301150 -792.881138226248 -0.000013296529 -792.881143940293 -0.000005714045 -792.881042166314 0.000101773980 -792.881042205427 -0.000000039114 -792.881042500324 -0.000000294896 -792.881042629255 -0.000000128931 -792.881042644234 -0.000000014980 -792.881042644537 -0.000000000302 -792.881042644525 0.000000000012 -792.881042644532 -0.000000000007 -792.881042645 16 7.893536140053e+02 -4.720366775075e+03 1.699606446704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22249081e-01 3.23953212e-03 -1.46117672e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008956523 0.006529833 0.003469159 0.001020755 0.004019728 0.020455878 0.001925796 0.005646876 -0.002685595 -0.000507563 -0.002482658 0.003263649 0.004148193 -0.008354512 -0.010005951 0.005143538 0.005260584 -0.000328502 0.008130899 -0.003515038 0.003986394 0.002250111 -0.006882084 -0.002981935 -0.003540597 0.001935095 0.000688198 -0.000075811 -0.000182862 0.004222388 0.001642840 -0.005614067 -0.001754682 -0.000417358 -0.002997105 -0.000854906 -0.004109878 -0.011738611 -0.008463614 0.000883002 0.013865295 0.005158959 -0.002903036 -0.004357111 -0.001625852 -0.002573567 -0.001220796 0.006382411 0.001156490 0.000977965 0.000378736 0.005406117 0.000894968 0.002450871 -0.004232246 0.011788052 0.004834409 0.000106548 0.001537069 0.002933060 -0.000837358 -0.002738220 -0.003473941 0.002699214 0.000914886 -0.009126318 -0.000449668 0.002749239 -0.000088879 0.003832163 0.002867009 -0.000169570 -0.004522754 0.002469242 0.002786863 0.006466419 0.004633237 0.002136924 -0.000352258 -0.001212084 -0.006399875 0.001480528 -0.004613909 0.002748763 0.005803071 0.006620179 0.001075476 -0.005874546 0.000891643 0.001522824 -0.000302273 0.001652794 -0.006575057 -0.003119743 0.001494759 0.001004281 0.002560191 -0.003424575 -0.001353890 0.000779925 0.000687483 -0.002896122 0.001621495 0.003685004 0.000063387 -0.000249226 0.003199300 -0.001737717 -0.001498229 0.000700443 0.001892551 -0.005449795 -0.005102950 -0.001243629 -0.000910219 -0.000951285 0.000042372 -0.000623030 0.001172515 -0.000454485 0.005586312 0.001998012 0.003636065 -0.000033801 -0.006486537 -0.000682922 0.000008070 0.003393683 -0.006036275 -0.001846980 -0.009025820 0.002632331 -0.003020583 -0.005291143 -0.007468351 -0.006244636 -0.005393526 -0.001357881 0.020455878 0.004566128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -792.889381969346 -792.889417560999 -0.000035591654 -792.889417410358 0.000000150641 -792.889417659723 -0.000000249365 -792.889417670171 -0.000000010447 -792.889417673603 -0.000000003432 -792.889417673792 -0.000000000189 -792.889417673821 -0.000000000030 -792.889417674 8 7.886572099456e+02 -4.688370646285e+03 1.683999211875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 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= 29890 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 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 -18.783396 -13.969595 -9.952906 -9.945272 -9.918015 -9.913623 -9.909925 -9.903064 -9.898488 -9.896986 -9.895166 -9.888446 -9.888037 -9.887169 -9.883911 -9.882419 -9.878394 -9.878036 -9.877691 -0.958147 -0.816607 -0.776622 -0.734816 -0.712061 -0.696589 -0.666255 -0.660021 -0.633115 -0.617943 -0.610336 -0.596097 -0.552524 -0.549806 -0.530054 -0.517381 -0.509339 -0.482459 -0.455802 -0.433533 -0.423758 -0.418064 -0.406283 -0.405793 -0.396105 -0.393104 -0.380657 -0.377931 -0.372929 -0.366563 -0.362139 -0.357836 -0.351097 -0.340607 -0.332289 -0.327687 -0.323435 -0.320208 -0.310027 -0.306000 -0.300861 -0.300251 -0.285487 -0.284571 -0.278479 -0.276404 -0.272675 -0.267776 -0.260175 -0.254917 -0.209991 -0.179536 -0.158284 -0.030489 -0.013428 0.050317 0.072901 0.081649 0.090514 0.094623 0.096876 0.100200 0.103914 0.107060 0.113747 0.121491 0.123848 0.133610 0.137307 0.139987 0.148678 0.151170 0.153484 0.157683 0.162870 0.166307 0.169561 0.172653 0.174489 0.180371 0.182101 0.187279 0.192631 0.195705 0.198613 0.200196 0.201356 0.207060 0.208271 0.215080 0.223802 0.229040 0.234440 0.236036 0.244657 0.246832 0.249788 0.257194 0.262673 0.270842 0.278847 0.287705 0.289520 0.291132 0.297183 0.303789 0.308613 0.312577 0.314529 0.321444 0.323910 0.333388 0.338821 0.341880 0.353517 0.356124 0.369132 0.379365 0.385103 0.388796 0.397015 0.399243 0.402565 0.413841 0.417770 0.423614 0.427940 0.429529 0.435273 0.448641 0.450123 0.461227 0.469518 0.475641 0.486725 0.493557 0.500202 0.510980 0.519664 0.537388 0.543919 0.564046 0.576119 0.590822 0.626920 0.633931 0.637738 0.644531 0.659084 0.697062 0.719139 0.742755 0.750234 0.762751 0.780841 0.802035 0.806940 0.841037 0.844110 0.859317 0.870184 0.884849 0.909627 0.921615 0.940772 0.955321 0.960097 0.977958 0.988831 0.998503 1.002486 1.007244 1.022850 1.041523 1.047268 1.049884 1.060186 1.073081 1.085709 1.097277 1.101623 1.103770 1.110519 1.115178 1.131998 1.143422 1.149263 1.156059 1.165572 1.172512 1.196988 1.204742 1.242824 1.248125 1.258549 1.278267 1.300785 1.327181 1.355262 1.379270 1.393873 1.474804 1.492343 1.529357 1.672614 1.795417 22.338611 22.509940 22.518189 22.549425 22.582200 22.593811 22.613559 22.619984 22.646847 22.650995 22.672653 22.680902 22.706372 22.733042 22.740792 22.771212 22.817806 31.569718 41.567725 29.116595 22.048002 15.956276 15.958364 15.959028 15.959492 15.958981 15.954273 15.954411 15.954273 15.954216 15.952635 15.959085 15.955710 15.957768 15.956105 15.957763 15.956265 15.956218 2.536667 1.680932 1.485927 1.442465 1.374227 1.499641 1.561483 1.602558 1.532646 1.520031 1.330280 1.520678 1.508642 1.440623 1.404841 1.339744 1.303279 1.512689 1.306260 1.214320 1.275598 0.984536 1.168935 1.147580 1.165754 1.182064 1.223966 1.132689 1.157153 1.166748 1.068090 1.027977 1.262450 1.129980 1.274264 1.190067 1.154552 1.161131 1.290278 1.213505 1.194084 1.214569 1.183464 1.461814 1.467764 1.430265 1.208977 1.593711 1.543330 1.530843 1.209291 1.652780 1.717003 1.374517 1.631995 1.876714 1.177454 1.094797 1.059342 1.158808 1.127229 1.145276 1.507874 1.261392 1.232842 1.139571 1.089463 1.072137 1.162409 1.172711 1.019581 1.337868 1.156378 1.324406 1.356964 1.282473 1.211591 1.179768 1.318810 1.080559 1.004296 1.142107 1.213163 1.394864 1.432708 1.573768 1.437325 1.224622 1.201691 1.272257 1.304166 1.387798 1.472263 1.154057 1.484001 1.364278 1.489916 1.449406 1.580411 1.594737 1.375214 1.534145 1.794167 1.513952 1.304161 1.561879 1.282296 1.425224 1.620665 1.538364 1.754125 1.746918 1.724341 1.440792 1.518676 1.645255 1.470552 1.749752 2.164620 1.880342 1.749765 1.653540 1.786677 2.268720 2.056483 2.010322 2.129892 2.118852 1.833956 2.305282 1.984486 2.102394 1.929018 1.930359 2.109608 2.224412 2.158562 2.153385 2.007191 2.090503 2.072447 1.966268 2.085354 2.190531 2.378103 3.078337 2.261065 1.878599 2.173205 2.068655 2.205461 2.231431 2.229957 2.347929 2.374938 2.741161 2.571274 2.318162 2.714462 2.922517 2.877508 2.615395 2.991239 3.011968 2.831153 3.056915 2.767655 3.037949 3.096016 2.966008 2.961841 2.874139 2.502775 2.720896 2.750729 2.509136 2.751551 2.731376 2.576361 2.752153 2.714918 2.790974 2.764090 2.688119 2.652941 2.668523 2.699881 2.662215 2.677872 2.693463 2.762531 2.734719 2.833394 2.639154 2.735731 2.850206 2.658988 2.834424 3.142793 2.862203 2.921021 2.936294 3.046434 3.251540 3.693333 5.383223 57.409363 57.413407 57.390963 57.413398 57.407271 57.402966 57.405592 57.409993 57.398183 57.388936 57.378671 57.394984 57.385128 57.401324 57.399195 57.394853 57.386175 80.071280 105.841565 7.886572099456D+02 PT2279.600S 2017-11-10T07:48:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264537 -0.284713 0.230812 -0.524654 -0.101465 0.340102 -0.628611 0.303550 -0.767905 -0.766937 -0.558294 -0.403813 -0.376857 0.298259 -0.416212 -0.374255 -0.344303 -0.704168 -0.538998 0.212228 0.203488 0.223631 0.239728 0.214770 0.214985 0.216478 0.228540 0.225839 0.217668 0.231039 0.226751 0.258884 0.237479 0.204170 0.173960 0.179144 0.213486 0.246230 0.195344 0.192149 0.218103 0.214917 0.212064 0.220405 0.220227 0.241294 0.00000 -9.91362 -9.90993 -9.90306 -9.89849 -9.89699 -9.89517 -9.88845 -9.88804 -9.88717 -9.88391 -9.88242 -9.87839 -9.87804 -9.87769 -0.95815 -0.81661 -0.77662 -0.73482 -0.71206 -0.69659 -0.66626 -0.66002 -0.63311 -0.61794 -0.61034 -0.59610 -0.55252 -0.54981 -0.53005 -0.51738 -0.50934 -0.48246 -0.45580 -0.43353 -0.42376 -0.41806 -0.40628 -0.40579 -0.39610 -0.39310 -0.38066 -0.37793 -0.37293 -0.36656 -0.36214 -0.35784 -0.35110 -0.34061 -0.33229 -0.32769 -0.32344 -0.32021 -0.31003 -0.30600 -0.30086 -0.30025 -0.28549 -0.28457 -0.27848 -0.27640 -0.27267 -0.26778 -0.26017 -0.25492 -0.20999 -0.17954 -0.15828 -0.03049 -0.01343 0.05032 0.07290 0.08165 0.09051 0.09462 0.09688 0.10020 0.10391 0.10706 0.11375 0.12149 0.12385 0.13361 0.13731 0.13999 0.14868 0.15117 0.15348 0.15768 0.16287 0.16631 0.16956 0.17265 0.17449 0.18037 0.18210 0.18728 0.19263 0.19570 0.19861 0.20020 0.20136 0.20706 0.20827 0.21508 0.22380 0.22904 0.23444 0.23604 0.24466 0.24683 0.24979 0.25719 0.26267 0.27084 0.27885 0.28770 0.28952 0.29113 0.29718 0.30379 0.30861 0.31258 0.31453 0.32144 0.32391 0.33339 0.33882 0.34188 0.35352 0.35612 0.36913 0.37937 0.38510 0.38880 0.39702 0.39924 0.40256 0.41384 0.41777 0.42361 0.42794 0.42953 0.43527 0.44864 0.45012 0.46123 0.46952 0.47564 0.48672 0.49356 0.50020 0.51098 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13233 0.85936 0.94497 0.90178 0.97123 1.16423 1.29311 0.17498 0.36129 0.46807 1.15935 0.83093 0.82885 0.79215 0.90077 1.21928 0.92582 0.08742 0.45606 0.08438 1.17437 0.81387 0.72102 0.55241 0.85738 0.85595 0.85407 0.05356 -0.03164 -0.04780 1.17431 0.81408 0.72034 0.66230 0.87059 0.88217 0.90277 0.15007 0.12293 0.19149 1.17436 0.81406 0.72678 0.56576 0.79725 0.87494 0.91329 -0.00020 0.04141 0.20179 1.17441 0.81375 0.74960 0.46968 0.90798 0.88354 0.78316 -0.10149 -0.14369 0.12053 1.17426 0.81408 0.72117 0.67297 0.86480 0.91527 0.89869 0.13287 0.23634 0.19233 1.17436 0.81386 0.74841 0.44360 0.89944 0.89191 0.80076 -0.06151 -0.16507 0.14447 1.17428 0.81422 0.72518 0.71530 0.91570 0.86921 0.91394 0.20590 0.16713 0.24095 1.17428 0.81423 0.72520 0.71252 0.92181 0.91998 0.85522 0.23662 0.24802 0.13658 1.17429 0.81395 0.74407 0.57026 0.91836 0.90923 0.81758 0.12029 0.21892 0.26562 1.17437 0.81397 0.74830 0.57530 0.91486 0.91291 0.78867 0.06350 0.17486 0.24720 1.17434 0.81425 0.73092 0.62397 0.83647 0.90694 0.88211 0.04244 0.19727 0.16200 1.17446 0.81393 0.77292 0.33677 0.76948 0.93533 0.82610 -0.04448 -0.05265 0.17006 1.17431 0.81409 0.74319 0.54996 0.92597 0.89523 0.81927 0.09349 0.12686 0.25580 1.17431 0.81421 0.72523 0.61355 0.85524 0.91154 0.88686 0.04777 0.18343 0.15425 1.17431 0.81431 0.72445 0.60435 0.85321 0.90374 0.89329 0.04607 0.16764 0.16126 1.17426 0.81437 0.72511 0.68428 0.87689 0.91228 0.90977 0.15469 0.22228 0.21682 1.17435 0.81432 0.74802 0.68452 0.83095 0.84779 0.95617 0.14997 0.14067 0.18932 0.51528 0.27498 0.51304 0.29550 0.51864 0.25594 0.51253 0.24444 0.51098 0.28271 0.51332 0.27325 0.51105 0.27930 0.51085 0.26533 0.51259 0.26342 0.51158 0.27821 0.51212 0.26187 0.50648 0.26622 0.51379 0.23420 0.51710 0.25093 0.51594 0.28085 0.51450 0.31619 0.51301 0.31266 0.51187 0.27609 0.51599 0.24413 0.51383 0.29334 0.51396 0.29543 0.51138 0.27375 0.51081 0.27751 0.51090 0.28070 0.51191 0.26982 0.51195 0.26980 0.51337 0.24467 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271357 -0.285011 0.196810 -0.491059 -0.109443 0.342516 -0.622783 0.309756 -0.741808 -0.744461 -0.552575 -0.413944 -0.370714 0.298084 -0.398159 -0.366400 -0.342626 -0.690746 -0.536077 0.209741 0.191460 0.225421 0.243038 0.206309 0.213431 0.209652 0.223820 0.223983 0.210216 0.226013 0.227296 0.252006 0.231971 0.203206 0.169309 0.174333 0.212039 0.239876 0.192830 0.190605 0.214876 0.211687 0.208405 0.218268 0.218248 0.241958 0.00000 -5.72971915e-02 -8.66254180e-02 -1.88867764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1456 -0.2202 -0.4801 0.5479 -105.8664 -114.4000 -117.3749 12.0069 1.6759 1.5512 6.6807 -1.8529 -4.8278 12.0069 1.6759 1.5512 -141.0363 8.0753 -1.8650 -34.6633 -44.8904 -7.8711 1.0816 5.3497 -0.8121 -9.9655 -9679.1430 -1256.9437 -518.3605 213.0416 -30.8674 -155.0347 -131.6432 -127.2298 -164.5939 -1882.1146 -1841.0863 -300.4697 -41.3909 -23.1094 -67.1717 0 -792.8894177 8.729E-9 3.889E-5 4.9669328,-1.3775722,-3.5893606,8.9268016,1.2459887,1.1532889 C01 [X(C17H27N1O1)] -0.0572972 -0.0866254 -0.1888678 @ 0.000164905 -0.000045058 -0.000019646 -0.000073045 -0.000025118 0.000023792 0.000062510 0.000039939 0.000066248 -0.000049654 -0.000029091 0.000022528 0.000089598 0.000016564 -0.000014161 -0.000042457 -0.000051963 0.000069017 -0.000082137 0.000033285 0.000005321 -0.000025604 -0.000033576 -0.000023555 0.000020777 -0.000065806 -0.000006116 -0.000024952 -0.000013675 -0.000112920 0.000090224 0.000140061 0.000009451 0.000079478 -0.000041090 -0.000027244 0.000073733 0.000037811 0.000009274 -0.000178595 -0.000017604 -0.000021694 -0.000012129 0.000044491 0.000035985 0.000006037 0.000035674 0.000056962 0.000008718 -0.000044492 -0.000047264 -0.000057035 0.000024639 0.000016238 -0.000043236 -0.000053082 -0.000020591 0.000000870 0.000021192 -0.000002795 0.000029093 -0.000000813 -0.000015628 -0.000024504 0.000003200 -0.000019682 0.000032986 -0.000002669 0.000005797 0.000006687 -0.000005171 -0.000009637 -0.000045377 0.000011808 0.000009008 -0.000002496 0.000012715 -0.000001295 -0.000003839 0.000002325 -0.000021591 0.000009485 -0.000011090 0.000018531 0.000007979 0.000012224 0.000014920 -0.000003327 0.000003942 0.000025860 0.000010033 -0.000008419 -0.000018565 -0.000015990 0.000004811 -0.000010238 -0.000004630 0.000006375 0.000009267 0.000001058 -0.000009853 -0.000011952 -0.000016269 -0.000020596 -0.000009094 -0.000006255 -0.000003792 -0.000018939 -0.000000597 -0.000015371 -0.000005822 -0.000019341 0.000003350 0.000005295 -0.000000897 0.000002800 0.000001730 -0.000000253 0.000008915 0.000006323 0.000022124 -0.000005146 0.000003125 0.000011032 -0.000019250 0.000004392 0.000009662 0.000000914 -0.000011113 -0.000001111 0.000022234 0.000020087 0.000007195 0.000024437 0.000004641 -0.000010454 0.000009020 0.000005754 234.18799999999987 AuxInfo=1/0/N:18,9,10,19,17,16,12,15,13,7,11,4,8,5,14,6,3,2,1/E:(2,3)/CRV:7.3,8.3,11.3,13.3,15.3,16.3/rA:46ONCCCC3CC3CCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s2;s1s11;s12s14;s13;s16;s17;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s2;s11;s12;s13;s13;s16;s16;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000208345 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:18,9,10,19,17,16,12,15,13,7,11,4,8,5,14,6,3,2,1/E:(2,3)/CRV:7.3,8.3,11.3,13.3,15.3,16.3/rA:46ONCCCC3CC3CCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s2;s1s11;s12s14;s13;s16;s17;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s2;s11;s12;s13;s13;s16;s16;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13641.inp" -scrdir="/scratch/" chk=000208345-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208345 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000312 0.000073 0.122558 0.025488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.003103e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1422.8247848121 244 564 244 72 72 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 46 46 46 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 0 234.18799999999987 AuxInfo=1/0/N:18,9,10,19,17,16,12,15,13,7,11,4,8,5,14,6,3,2,1/E:(2,3)/CRV:7.3,8.3,11.3,13.3,15.3,16.3/rA:46ONCCCC3CC3CCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s2;s1s11;s12s14;s13;s16;s17;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s2;s11;s12;s13;s13;s16;s16;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.970560 0.000000 4.930487 3.940128 0.000000 6.230135 2.555942 1.558530 0.000000 6.540935 1.482665 2.607416 1.551517 0.000000 3.706729 4.380522 1.547095 2.554607 2.936109 0.000000 5.774001 2.466763 3.067814 2.504331 1.539505 2.588504 0.000000 4.249164 3.838656 2.605682 2.883841 2.553309 1.429764 1.524947 0.000000 5.154542 5.068058 1.555889 2.517744 3.921146 2.557932 4.319063 3.764663 0.000000 5.319695 4.518017 1.560392 2.549452 3.248607 2.529235 3.999633 3.557347 2.530337 0.000000 2.383386 5.789615 2.553838 3.867013 4.335056 1.414256 3.866549 2.447262 3.018896 3.158048 0.000000 3.754320 4.984319 3.886330 4.295362 3.834809 2.447416 2.533394 1.414899 4.897924 4.712362 2.789588 0.000000 9.005381 1.478852 4.584831 3.210521 2.522884 5.359907 3.831751 5.065829 5.620349 4.794675 6.738286 6.280727 0.000000 1.408953 6.603728 3.870209 5.016417 5.198167 2.468377 4.368272 2.844298 4.370091 4.438920 1.412113 2.426360 7.691911 0.000000 2.502080 6.273509 4.408519 5.202332 5.007354 2.862483 3.854114 2.478589 5.171629 5.100874 2.448447 1.410986 7.504536 1.415507 0.000000 10.399731 2.489317 6.070416 4.623683 3.860406 6.772007 4.924601 6.313452 7.037405 6.336591 8.171550 7.422439 1.542231 9.050877 8.728594 0.000000 11.562241 3.874791 7.037347 5.665730 5.092141 7.921364 6.315265 7.620066 7.918467 7.061570 9.286441 8.782915 2.574331 10.257458 10.041060 1.545596 0.000000 12.936725 5.062285 8.482495 7.054105 6.409182 9.299648 7.486945 8.880795 9.338595 8.582704 10.687158 9.969764 3.952350 11.600914 11.283087 2.572990 1.544077 0.000000 1.462779 8.975128 6.266207 7.465012 7.599288 4.917825 6.639107 5.153645 6.559038 6.671617 3.719560 4.296619 10.096089 2.451707 2.887631 11.426474 12.652262 13.976214 0.000000 7.087662 2.775675 2.178640 1.107780 2.197452 3.491572 3.476629 3.947259 2.826864 2.658954 4.704294 5.362128 2.887060 5.947957 6.235583 4.302674 5.095360 6.536986 8.383615 0.000000 6.450158 2.833048 2.190193 1.111368 2.166622 2.930775 2.689271 3.126867 2.618358 3.493217 4.177387 4.444810 3.657379 5.242525 5.364579 4.862417 5.996751 7.265608 7.639708 1.784966 0.000000 6.534495 2.088746 2.806358 2.180406 1.108701 3.125012 2.168112 2.863038 4.283378 2.891595 4.399116 4.039679 2.676867 5.247827 5.111421 4.077717 5.126571 6.510111 7.588751 2.572750 3.082103 0.000000 6.243588 2.718495 4.027733 3.469337 2.173999 3.426470 1.105420 2.175505 5.369096 4.727282 4.576202 2.698200 4.042599 4.848487 4.083681 4.942741 6.353653 7.421347 6.940215 4.333132 3.732212 2.463107 0.000000 6.230674 2.642322 3.577391 2.812797 2.159663 3.167044 1.112886 2.168327 4.536800 4.762699 4.393320 2.982422 4.097467 4.848001 4.280984 4.992470 6.461491 7.514127 7.048613 3.774682 2.538768 3.070752 1.773408 0.000000 4.631259 6.042417 2.220752 3.501947 4.794677 2.875871 5.077847 4.249519 1.104471 2.752288 2.806718 5.192831 6.579975 4.123040 5.173956 8.038392 8.878560 10.330821 6.074833 3.793847 3.691547 5.003586 6.075954 5.384159 0.000000 6.213911 5.157677 2.194555 2.697819 4.221863 3.514593 4.928997 4.634253 1.106706 2.803730 4.078199 5.867267 5.443881 5.453453 6.235983 6.812369 7.522424 8.940102 7.635566 2.561098 2.809910 4.568031 5.972407 5.110886 1.783461 0.000000 5.209484 5.205496 2.207657 2.813078 4.161352 2.785095 4.297149 3.769469 1.105202 3.506015 3.233339 4.797800 5.935313 4.405567 5.087111 7.245744 8.243191 9.579621 6.523940 3.301419 2.464724 4.752676 5.389740 4.254809 1.787465 1.792603 0.000000 5.600428 4.172194 2.219497 2.813191 2.951142 2.801850 3.727490 3.453355 3.510632 1.104787 3.548591 4.536355 4.414924 4.626844 5.056701 5.928180 6.655064 8.160659 6.832813 2.967706 3.876367 2.255198 4.230326 4.658401 3.796063 3.805659 4.383465 0.000000 6.308430 4.711731 2.203400 2.795394 3.681815 3.498545 4.717595 4.501858 2.747087 1.106839 4.152959 5.738851 4.678126 5.485636 6.178822 6.182927 6.703174 8.240558 7.695652 2.446534 3.712150 3.356857 5.468738 5.388910 3.032542 2.563282 3.790541 1.792962 0.000000 4.718951 5.561347 2.209933 3.520227 4.220836 2.769025 4.734931 3.972788 2.798926 1.104916 2.865393 4.906094 5.888322 4.089358 4.986103 7.429895 8.139151 9.665307 6.092537 3.701979 4.352698 3.831000 5.430870 5.512500 2.566017 3.210182 3.794233 1.781889 1.791196 0.000000 8.244206 1.031331 4.267788 2.793544 2.089370 4.682045 2.709468 4.104347 5.172494 5.111521 6.084811 5.207848 2.090782 6.874408 6.510322 2.698019 4.148779 5.166994 9.229094 3.067281 2.650695 2.968075 3.078802 2.439878 6.213339 5.245907 5.104342 4.934386 5.285160 6.139293 0.000000 2.534016 6.450180 2.762498 4.262641 4.996805 2.189799 4.771728 3.451411 2.787411 3.105135 1.094823 3.883755 7.247080 2.146945 3.421426 8.731409 9.736109 11.185509 3.993400 4.919132 4.599445 5.008662 5.545511 5.281173 2.193185 3.772243 3.164837 3.730875 3.954902 2.525354 6.754458 0.000000 4.656370 5.066217 4.767858 4.906907 4.163827 3.437914 2.704740 2.166399 5.840658 5.589879 3.886984 1.097422 6.428283 3.419083 2.164998 7.396790 8.818020 9.887386 4.956152 5.966634 4.993411 4.398532 2.479958 3.011965 6.224642 6.759559 5.679037 5.285272 6.582447 5.876806 5.241979 4.981100 0.000000 8.912945 2.100087 4.667093 3.545258 2.722652 5.399731 4.054929 5.148628 5.856414 4.540376 6.707282 6.313383 1.108911 7.638022 7.477248 2.176474 2.828707 4.260541 9.990738 3.213527 4.249387 2.402631 4.126471 4.580436 6.704453 5.718891 6.334410 3.957877 4.438480 5.584926 2.978606 7.193047 6.484026 0.000000 9.096583 2.185145 4.362048 2.999668 2.887016 5.411986 4.327685 5.389862 5.154171 4.545942 6.748054 6.714951 1.119651 7.846748 7.843912 2.175741 2.766155 4.211288 10.289513 2.334136 3.409510 3.110904 4.769488 4.533258 6.124343 4.781009 5.512896 4.385850 4.207092 5.645113 2.550889 7.108358 7.009904 1.785050 0.000000 10.630144 2.727250 6.295602 4.761641 4.159449 6.986747 5.077447 6.502166 7.102538 6.793196 8.398913 7.602633 2.178618 9.270871 8.926553 1.111320 2.178283 2.795657 11.649908 4.493552 4.743002 4.634852 5.191743 4.899240 8.160927 6.861639 7.153954 6.522133 6.644708 7.892982 2.496117 8.969740 7.551185 3.092996 2.550328 0.000000 10.508839 2.706603 6.522596 5.138640 4.080481 7.007568 4.905857 6.352237 7.635067 6.782547 8.394709 7.308899 2.167011 9.134176 8.658677 1.107281 2.189973 2.819469 11.430104 5.002175 5.405975 4.210251 4.677860 5.013120 8.609798 7.540694 7.823573 6.235909 6.772256 7.843545 2.992879 9.055565 7.135954 2.500767 3.086676 1.777744 0.000000 2.802774 7.155227 5.502465 6.258851 5.963237 3.956322 4.708278 3.460556 6.232959 6.153498 3.451042 2.174907 8.425069 2.197757 1.094048 9.582579 10.927251 12.118908 2.596052 7.303608 6.383460 6.048528 4.766644 5.067495 6.186628 7.308173 6.097433 6.054097 7.241653 5.985732 7.370716 4.334023 2.486301 8.382190 8.831874 9.773348 9.427108 0.000000 11.512357 4.169726 7.098988 5.868958 5.211676 7.965765 6.479694 7.700386 8.089769 6.894392 9.281455 8.836614 2.805043 10.240312 10.049696 2.178485 1.109192 2.181297 12.594570 5.283947 6.383053 5.006161 6.439939 6.804399 8.973252 7.718333 8.540018 6.368036 6.532120 7.926163 4.676566 9.708591 8.893522 2.604937 3.081299 3.093082 2.539606 10.926289 0.000000 11.599187 4.168338 6.867635 5.520382 5.254288 7.924616 6.592310 7.803762 7.566098 6.880593 9.261527 9.060892 2.799849 10.339212 10.259805 2.181214 1.109428 2.181403 12.770850 4.783451 5.812690 5.347848 6.805984 6.704595 8.519575 7.033870 7.909266 6.624984 6.375745 7.950355 4.363068 9.604083 9.211761 3.162411 2.526556 2.535191 3.101808 11.205292 1.775375 0.000000 13.763730 6.003948 9.217694 7.838930 7.281066 10.124543 8.443470 9.792085 10.028311 9.192658 11.490154 10.915661 4.772026 12.454878 12.200726 3.537029 2.204068 1.105541 14.841024 7.216496 8.102709 7.300665 8.399369 8.520411 10.989645 9.547019 10.333740 8.777397 8.751995 10.254741 6.160592 11.926152 10.875141 4.956004 4.890560 3.813910 3.834003 13.058305 2.527477 2.530278 0.000000 13.077152 5.219256 8.858420 7.447559 6.592254 9.522817 7.525776 8.960237 9.841767 8.960549 10.909524 9.938492 4.275167 11.718528 11.282433 2.835655 2.197638 1.106226 14.032797 7.058373 7.685882 6.640545 7.298724 7.578702 10.826624 9.547959 10.069834 8.430391 8.730927 10.030758 5.372748 11.489701 9.746663 4.472754 4.780996 3.152916 2.631287 12.050127 2.548419 3.107576 1.787598 0.000000 13.157371 5.222256 8.675435 7.177281 6.629656 9.491403 7.627932 9.053729 9.415684 8.951202 10.895495 10.143948 4.274394 11.809043 11.475169 2.841606 2.197960 1.106484 14.195773 6.691644 7.219876 6.905952 7.630163 7.493799 10.453401 9.001971 9.540427 8.628594 8.614467 10.051208 5.105584 11.403519 10.044422 4.822305 4.443333 2.610097 3.184831 12.309485 3.107651 2.545611 1.787392 1.785539 0.000000 2.133725 8.963342 6.550094 7.683979 7.615668 5.150829 6.628787 5.206124 7.071736 6.816162 4.087561 4.222493 10.069817 2.775329 2.872457 11.368449 12.585548 13.888206 1.108006 8.605683 7.962213 7.488779 6.764300 7.145339 6.653881 8.137105 7.127887 6.800836 7.880688 6.266095 9.301931 4.491058 4.747453 9.872901 10.361632 11.668510 11.280837 2.386254 12.457148 12.786113 14.749337 13.869874 14.171384 0.000000 2.133960 9.038304 6.562739 7.628830 7.736916 5.151833 6.629394 5.208728 6.804224 7.191759 4.090390 4.226193 10.258554 2.776056 2.873262 11.518648 12.821316 14.086425 1.108015 8.612850 7.655936 7.865503 6.924203 6.878556 6.425802 7.903856 6.591478 7.375880 8.217509 6.732014 9.181274 4.496299 4.754368 10.255509 10.479950 11.649601 11.499465 2.388467 12.847046 12.958875 14.998557 14.125073 14.231549 1.808256 0.000000 2.047991 9.927120 6.975046 8.272112 8.519573 5.739203 7.640750 6.133516 7.111163 7.283541 4.431256 5.362894 10.998070 3.331298 3.961465 12.367744 13.552372 14.909509 1.100157 9.135410 8.455348 8.480823 7.985906 8.053863 6.485781 8.152684 7.107069 7.519090 8.254435 6.581329 10.188605 4.462956 6.052799 10.872801 11.129122 12.599765 12.412915 3.689662 13.475361 13.623507 15.748580 15.000455 15.137859 1.804802 1.804666 0.000000 C17H27NO 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 0 234.18799999999987 AuxInfo=1/0/N:18,9,10,19,17,16,12,15,13,7,11,4,8,5,14,6,3,2,1/E:(2,3)/CRV:7.3,8.3,11.3,13.3,15.3,16.3/rA:46ONCCCC3CC3CCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s2;s1s11;s12s14;s13;s16;s17;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s2;s11;s12;s13;s13;s16;s16;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9886448 0.1295721 0.1192886 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= 70605 LenC2= 12004 LenP2D= 37672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.28D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 231 231 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -792.482842234894 -792.616496254831 -0.133654019937 -792.872650682823 -0.256154427992 -792.871061392730 0.001589290093 -792.888410664517 -0.017349271787 -792.889262904846 -0.000852240329 -792.889277859227 -0.000014954381 -792.889283668603 -0.000005809376 -792.889421871346 -0.000138202743 -792.889421865903 0.000000005443 -792.889422178820 -0.000000312917 -792.889422290546 -0.000000111726 -792.889422304801 -0.000000014255 -792.889422305121 -0.000000000320 -792.889422305200 -0.000000000078 -792.889422305187 0.000000000013 -792.889422305 16 7.886571669202e+02 -4.688370837440e+03 1.683999463403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274525. IVT= 200590 IEndB= 200590 NGot= 939524096 MDV= 492602512 LenX= 492602512 LenY= 492542535 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= 29890 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454087363. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.28D+02 1.01D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.15D+02 3.10D+00. 138 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 3.32D-01 4.97D-02. 138 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 9.29D-05 1.09D-03. 60 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 8.19D-09 6.69D-06. 5 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 5.89D-13 1.27D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 8.06D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 619 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.827 6.335 185.063 -6.923 3.124 134.299 387.196 -0.136 343.353 -18.817 9.477 229.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3868.800S 2017-11-10T08:04:54.000+01:00 -18.78339 -13.96960 -9.95290 -9.94527 -9.91802 -9.91363 -9.90992 -9.90306 -9.89849 -9.89697 -9.89515 -9.88844 -9.88804 -9.88717 -9.88391 -9.88243 -9.87839 -9.87804 -9.87770 -0.95814 -0.81661 -0.77662 -0.73482 -0.71206 -0.69659 -0.66625 -0.66002 -0.63311 -0.61794 -0.61034 -0.59610 -0.55252 -0.54980 -0.53005 -0.51738 -0.50934 -0.48246 -0.45580 -0.43354 -0.42376 -0.41806 -0.40628 -0.40579 -0.39610 -0.39310 -0.38066 -0.37793 -0.37293 -0.36656 -0.36214 -0.35783 -0.35109 -0.34061 -0.33229 -0.32769 -0.32343 -0.32020 -0.31002 -0.30600 -0.30086 -0.30025 -0.28549 -0.28457 -0.27848 -0.27640 -0.27267 -0.26777 -0.26017 -0.25491 -0.20998 -0.17954 -0.15828 -0.03048 -0.01342 0.05033 0.07290 0.08165 0.09051 0.09463 0.09688 0.10020 0.10392 0.10705 0.11376 0.12149 0.12386 0.13361 0.13730 0.13999 0.14868 0.15117 0.15349 0.15769 0.16288 0.16631 0.16956 0.17266 0.17449 0.18037 0.18210 0.18728 0.19263 0.19571 0.19861 0.20020 0.20136 0.20706 0.20827 0.21508 0.22380 0.22904 0.23445 0.23607 0.24466 0.24683 0.24978 0.25720 0.26268 0.27084 0.27885 0.28771 0.28953 0.29117 0.29719 0.30383 0.30861 0.31258 0.31454 0.32145 0.32391 0.33340 0.33882 0.34191 0.35352 0.35612 0.36914 0.37936 0.38512 0.38881 0.39701 0.39928 0.40259 0.41385 0.41781 0.42362 0.42796 0.42952 0.43528 0.44865 0.45015 0.46124 0.46954 0.47565 0.48673 0.49356 0.50020 0.51096 0.51965 0.53737 0.54393 0.56404 0.57613 0.59080 0.62692 0.63394 0.63772 0.64456 0.65909 0.69706 0.71914 0.74277 0.75020 0.76275 0.78085 0.80204 0.80694 0.84101 0.84411 0.85932 0.87019 0.88485 0.90963 0.92162 0.94077 0.95533 0.96009 0.97796 0.98884 0.99851 1.00248 1.00726 1.02285 1.04154 1.04727 1.04989 1.06018 1.07309 1.08571 1.09728 1.10163 1.10378 1.11052 1.11518 1.13201 1.14342 1.14928 1.15607 1.16558 1.17251 1.19700 1.20474 1.24283 1.24812 1.25855 1.27828 1.30078 1.32719 1.35528 1.37928 1.39388 1.47480 1.49236 1.52936 1.67262 1.79542 22.33862 22.50994 22.51819 22.54943 22.58221 22.59381 22.61356 22.61999 22.64684 22.65099 22.67265 22.68090 22.70637 22.73305 22.74080 22.77121 22.81781 31.56972 41.56774 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271387 -0.285049 0.196478 -0.490848 -0.109548 0.342631 -0.622733 0.309414 -0.741779 -0.744337 -0.552484 -0.413894 -0.370583 0.298100 -0.398111 -0.366409 -0.342620 -0.690712 -0.536043 0.209712 0.191482 0.225462 0.243053 0.206318 0.213455 0.209658 0.223840 0.223992 0.210197 0.226030 0.227291 0.252014 0.231951 0.203174 0.169287 0.174323 0.212028 0.239867 0.192819 0.190587 0.214868 0.211675 0.208397 0.218248 0.218232 0.241953 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 O N C C C C C C C C C C C C C C C C C -0.271387 -0.057757 0.196478 -0.089654 0.115914 0.342631 -0.173362 0.309414 -0.094825 -0.084119 -0.300469 -0.181943 0.001878 0.298100 -0.158245 0.019942 0.040786 -0.055771 0.142391 0.00000 -6.49382570e-02 -1.41197924e-01 -1.49307975e-01 2.70827417e+02 6.33482466e+00 1.85063490e+02 -6.92276015e+00 3.12372637e+00 1.34298749e+02 -11.8406 -4.0495 -0.0008 -0.0006 0.0010 7.0987 18.9045 30.4842 42.2411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5234 30.3699 42.2025 60.8612 76.3057 102.8839 106.9545 121.4722 137.0385 152.8658 161.8052 206.7312 208.6001 218.2379 228.3171 232.4248 250.3857 266.0676 300.9967 304.1189 322.4981 351.6294 379.3996 391.1872 411.3422 420.4742 467.8816 488.4060 500.3108 528.9520 541.0626 591.2553 622.6083 656.7003 690.9925 732.5502 736.7769 763.3219 800.4445 801.0717 823.3172 876.6594 884.6967 892.1441 895.6866 904.6780 927.9305 931.8940 937.3479 956.1972 994.3142 1004.8918 1013.6500 1032.0295 1040.3127 1071.5088 1076.9601 1108.4151 1109.3102 1111.9474 1124.7911 1133.3700 1140.0067 1145.3214 1164.1960 1183.9698 1195.2080 1207.3540 1215.1323 1225.8448 1233.6540 1252.1919 1270.2798 1276.2660 1282.9207 1285.5187 1295.2690 1307.2644 1333.3795 1338.8521 1356.9299 1372.9567 1375.7515 1383.1456 1388.7000 1393.3815 1415.6909 1435.3481 1449.5318 1451.1957 1459.4904 1463.6045 1464.2413 1466.3721 1471.2553 1472.9380 1473.3642 1476.5977 1481.2825 1485.0454 1486.1307 1493.6395 1493.7349 1575.9864 1623.7452 2854.5073 2935.1308 2953.6876 2953.9851 2957.1551 2966.8278 2971.7625 2972.5590 2975.3542 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