Gaussian 09 GINC-KIMIK2156 CBGUSER 000005310 EM64L-G09RevD.01 14-Apr-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 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,13,14,9,8,10,6,7,11,4,3,12,5,2,1/E:(3,4)/CRV:2.3,10.3,13.3,16.1/rA:38O1CCCCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s4;s7s8;s3;s2;s1s10s11;s5;s5;s7;s11;s3;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20934.inp" -scrdir="/scratch/" chk=000005310.chk nprocshared=12 mem=21GB #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 000005310 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 12 3 6 7 11 4 10 17 5 8 18 6 13 14 19 20 9 15 21 9 22 23 24 25 12 26 27 12 16 28 29 30 31 32 33 34 35 36 37 38 1.2219 1.55 1.5618 1.5638 1.5075 1.5323 1.5235 1.1013 1.5609 1.5522 1.0953 1.551 1.5466 1.5414 1.0978 1.0949 1.5514 1.5313 1.1001 1.5426 1.0958 1.0988 1.0981 1.0933 1.5012 1.0942 1.086 1.4944 1.3353 1.0973 1.0881 1.0963 1.0895 1.0966 1.0956 1.0926 1.0961 1.0933 1.0824 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 2 2 2 4 4 10 3 3 3 5 5 8 4 4 4 6 6 13 2 2 2 5 5 19 2 2 2 9 9 15 4 4 4 9 9 22 7 7 7 8 8 24 3 3 3 12 12 26 2 2 12 1 1 10 5 5 5 28 28 29 5 5 5 31 31 32 7 7 7 34 34 35 11 11 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 6 7 11 7 11 11 4 10 17 10 17 17 5 8 18 8 18 18 6 13 14 13 14 14 5 19 20 19 20 20 9 15 21 15 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 12 16 16 10 11 11 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 38 104.5692 104.8248 102.1454 112.5805 111.811 118.97 100.8665 109.3683 111.1109 120.8742 109.8196 104.8005 105.5721 104.7495 111.7516 113.4248 111.7808 109.3263 103.4286 112.2228 114.0881 110.1879 112.2432 104.8326 107.0387 110.9251 111.4188 109.8764 112.072 105.5623 111.0618 115.6296 107.8722 109.1281 106.7965 105.8603 114.2738 111.099 108.1064 109.8907 107.9062 105.0867 115.0836 108.9747 109.1033 108.3628 110.2944 104.4792 101.7337 110.6685 115.2289 109.9763 109.9855 109.0158 108.5757 130.8651 120.4395 124.3044 124.8665 110.8017 110.5647 114.918 110.6186 105.2788 107.215 107.8445 113.0059 111.1543 110.9147 105.7604 108.003 107.7216 111.2357 110.5643 112.2905 106.2847 108.5655 107.6509 121.7067 121.7581 116.5088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 6 6 6 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 3 3 6 6 7 7 2 2 2 10 10 10 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 8 8 8 18 18 18 3 3 3 5 5 5 18 18 18 4 4 4 13 13 13 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 6 6 6 13 13 13 2 2 2 15 15 15 21 21 21 2 2 2 9 9 9 21 21 21 4 4 4 22 22 22 23 23 23 3 3 26 26 27 27 2 2 16 16 2 2 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 16 16 16 16 4 10 17 4 10 17 4 10 17 5 19 20 5 19 20 5 19 20 9 15 21 9 15 21 9 15 21 12 16 12 16 12 16 5 8 18 5 8 18 5 8 18 12 26 27 12 26 27 12 26 27 6 13 14 6 13 14 6 13 14 9 22 23 9 22 23 9 22 23 2 19 20 2 19 20 2 19 20 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 24 25 8 24 25 8 24 25 34 35 36 34 35 36 34 35 36 7 24 25 7 24 25 7 24 25 1 11 1 11 1 11 1 10 1 10 37 38 37 38 38.4341 -89.9808 154.8064 -80.1984 151.3867 36.174 155.089 26.6741 -88.5387 -20.3888 99.4719 -143.2359 92.8396 -147.2997 -30.0075 -130.1535 -10.2928 106.9994 58.9835 -175.9719 -57.7306 -54.0881 70.9564 -170.8023 172.2679 -62.6876 55.5537 -15.719 168.3412 95.5824 -80.3573 -130.4463 53.614 -43.0116 76.9966 -164.7416 77.5335 -162.4583 -44.1964 -160.3361 -40.3278 77.934 -26.523 -143.3488 92.4077 -142.8182 100.356 -23.8875 92.6708 -24.155 -148.3985 30.5489 149.2877 -91.6625 -83.5789 35.1598 154.2097 152.2599 -89.0013 30.0485 -55.4092 179.5579 64.7435 59.2106 -65.8223 179.3633 -175.305 59.662 -55.1524 -5.8017 -126.3326 116.6386 -125.9395 113.5297 -3.4991 117.6336 -2.8972 -119.926 176.1416 -64.87 57.5284 -69.181 49.8074 172.2059 51.7891 170.7775 -66.8241 67.5797 -173.6886 -53.868 -49.6576 69.0741 -171.1053 -169.2616 -50.5299 69.2908 -36.6653 -158.5875 87.9037 -165.2866 72.7912 -40.7175 80.7065 -41.2156 -154.7244 71.2369 -170.917 -50.665 -162.7281 -44.882 75.3699 -48.1141 69.732 -170.0161 35.3147 157.5667 -88.6281 160.9843 -76.7637 37.0414 -84.9497 37.3023 151.1074 -165.629 16.1964 -48.3017 133.5237 71.7713 -106.4033 -178.3064 -0.1442 -1.8672 176.295 -0.0301 178.0334 -175.5652 2.4983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9452 LenP2D= 32229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.21D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00247 0.00261 0.00350 0.00374 0.00577 0.00996 0.01185 0.01606 0.01800 0.02042 0.02493 0.02914 0.02981 0.03052 0.03385 0.03646 0.03951 0.04311 0.04360 0.04409 0.04522 0.04686 0.04741 0.04855 0.04963 0.05029 0.05162 0.05207 0.05345 0.05365 0.05471 0.05536 0.05581 0.05604 0.05730 0.06051 0.06317 0.07341 0.07522 0.07959 0.08196 0.08393 0.08657 0.08865 0.09075 0.09729 0.09943 0.11057 0.12203 0.13655 0.14032 0.15275 0.15493 0.15745 0.15988 0.16000 0.16000 0.16001 0.16003 0.16025 0.16048 0.16136 0.16355 0.18950 0.20620 0.22651 0.23582 0.24062 0.24536 0.25025 0.25542 0.26073 0.26983 0.27513 0.27884 0.28077 0.28256 0.28686 0.28823 0.29369 0.30182 0.31881 0.32467 0.33558 0.33670 0.33845 0.33908 0.33944 0.33963 0.34062 0.34103 0.34136 0.34167 0.34192 0.34248 0.34302 0.34372 0.34485 0.34630 0.34870 0.34977 0.35359 0.35686 0.35903 0.36207 0.58535 0.89235 RFO step: Lambda=-3.19175879D-07. 1 2 0.00084490 0.00000050 0.00000113 0.00000108 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.37969 2.97940 2.98790 2.96593 2.88206 2.92927 2.91829 2.09469 2.98308 2.94873 2.09328 2.98367 2.93409 2.94283 2.08948 2.09090 2.95162 2.92020 2.09910 2.94413 2.09112 2.09506 2.09362 2.09239 2.90438 2.08555 2.08795 2.86511 2.57008 2.09120 2.08256 2.09180 2.08221 2.09128 2.09135 2.08462 2.09120 2.09151 2.06627 2.07453 1.80299 1.85273 1.81691 1.95635 1.96162 2.04609 1.77083 1.86246 1.90013 2.16094 1.90272 1.85457 1.84293 1.82544 1.97829 1.97158 1.93686 1.90662 1.79494 1.98116 1.94926 1.96720 1.93612 1.83855 1.88376 1.92131 1.93136 1.92574 1.94467 1.85745 1.90805 2.02666 1.84866 1.90731 1.89321 1.87517 1.97703 1.93290 1.87909 1.90236 1.91285 1.85557 2.02965 1.89445 1.87291 1.90858 1.90653 1.84247 1.81515 1.98934 1.99011 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0.00107 -0.00103 -0.00092 -0.00137 -0.00126 -0.00007 -0.00011 0.00031 0.00028 2.37973 2.97911 2.98778 2.96581 2.88242 2.92953 2.91891 2.09469 2.98343 2.94852 2.09335 2.98384 2.93422 2.94259 2.08957 2.09098 2.95181 2.92031 2.09917 2.94455 2.09119 2.09508 2.09368 2.09247 2.90496 2.08559 2.08778 2.86536 2.57003 2.09124 2.08263 2.09179 2.08226 2.09133 2.09140 2.08467 2.09127 2.09157 2.06636 2.07456 1.80330 1.85267 1.81695 1.95620 1.96165 2.04598 1.77091 1.86268 1.90018 2.16070 1.90282 1.85440 1.84290 1.82515 1.97810 1.97190 1.93701 1.90665 1.79479 1.98120 1.94932 1.96703 1.93635 1.83855 1.88383 1.92161 1.93133 1.92580 1.94431 1.85743 1.90808 2.02695 1.84885 1.90678 1.89315 1.87526 1.97721 1.93300 1.87912 1.90191 1.91292 1.85563 2.02996 1.89420 1.87278 1.90872 1.90633 1.84259 1.81486 1.98927 1.98974 1.93014 1.87935 1.85846 1.90081 2.28990 2.08988 2.19233 2.19374 1.89694 1.91868 1.97565 1.93421 1.87424 1.87508 1.88222 1.98222 1.91815 1.93306 1.86792 1.87942 1.87909 1.95481 1.91901 1.94960 1.87220 1.89268 1.87204 2.15507 2.07323 2.05477 0.67836 -1.60479 2.68352 -1.38260 2.61743 0.62255 2.73073 0.44758 -1.54730 -0.36443 1.73864 -2.49608 1.62284 -2.55727 -0.50881 -2.31252 -0.20945 1.83901 1.02607 -3.09044 -1.01062 -0.93058 1.23610 -2.96727 3.04612 -1.07039 1.00943 -0.23799 2.98327 1.70159 -1.36034 -2.27758 0.94368 -0.76073 1.32372 -2.88455 1.32114 -2.87760 -0.80268 -2.76393 -0.67948 1.39544 -0.47985 -2.58278 1.56161 -2.51844 1.66181 -0.47698 1.54585 -0.55708 -2.69588 0.52845 2.65880 -1.54889 -1.45614 0.67421 2.74970 2.67860 -1.47424 0.60125 -0.98951 -3.13260 1.12858 1.00581 -1.13728 3.12390 -3.11218 1.02792 -0.99409 -0.09107 -2.19151 2.03257 -2.23097 1.95178 -0.10733 1.99530 -0.10514 -2.16425 3.11624 -1.07116 1.04606 -1.13540 0.96038 3.07760 0.97825 3.07403 -1.09193 1.06382 -3.12765 -1.05356 -0.92744 1.16428 -3.04482 -3.06100 -0.96928 1.10481 -0.68211 -2.84219 1.45763 -2.91771 1.20539 -0.77797 1.32632 -0.83376 -2.81713 1.22216 -2.98123 -0.90496 -2.89368 -0.81389 1.26239 -0.84323 1.23656 -2.97035 0.67864 2.83121 -1.44344 2.83884 -1.29178 0.71676 -1.42034 0.73222 2.74076 -2.82695 0.33376 -0.68464 2.47607 1.33933 -1.78315 3.10337 -0.05736 -0.10724 3.01522 -0.01938 3.10562 -3.07416 0.05084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000022 0.003777 0.000845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.633075e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 12 3 6 7 11 4 10 17 5 8 18 6 13 14 19 20 9 15 21 9 22 23 24 25 12 26 27 12 16 28 29 30 31 32 33 34 35 36 37 38 1.2593 1.5766 1.5811 1.5695 1.5251 1.5501 1.5443 1.1085 1.5786 1.5604 1.1077 1.5789 1.5527 1.5573 1.1057 1.1065 1.5619 1.5453 1.1108 1.558 1.1066 1.1087 1.1079 1.1072 1.5369 1.1036 1.1049 1.5162 1.36 1.1066 1.102 1.1069 1.1019 1.1067 1.1067 1.1031 1.1066 1.1068 1.0934 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 3 6 6 7 2 2 2 4 4 10 3 3 3 5 5 8 4 4 4 6 6 13 2 2 2 5 5 19 2 2 2 9 9 15 4 4 4 9 9 22 7 7 7 8 8 24 3 3 3 12 12 26 2 2 12 1 1 10 5 5 5 28 28 29 5 5 5 31 31 32 7 7 7 34 34 35 11 11 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 6 7 11 7 11 11 4 10 17 10 17 17 5 8 18 8 18 18 6 13 14 13 14 14 5 19 20 19 20 20 9 15 21 15 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 12 16 16 10 11 11 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 38 103.3037 106.1535 104.1012 112.0905 112.3924 117.2324 101.4609 106.7112 108.8692 123.8129 109.0178 106.2588 105.5922 104.5902 113.3474 112.9634 110.9741 109.2414 102.8423 113.5121 111.6842 112.7121 110.9315 105.3413 107.9314 110.0831 110.6589 110.3369 111.4216 106.4241 109.323 116.1189 105.9202 109.2809 108.4729 107.4395 113.2757 110.7472 107.6638 108.997 109.5982 106.3161 116.2906 108.5441 107.3101 109.3534 109.2362 105.5655 104.0005 113.9808 114.0249 110.5973 107.6655 106.4456 108.903 131.2299 119.7193 125.597 125.701 108.6919 109.9369 113.2303 110.816 107.3711 107.4316 107.8269 113.5631 109.9018 110.7519 107.0308 107.688 107.6673 112.0067 109.9613 111.7012 107.2676 108.4329 107.2589 123.4837 118.7597 117.7501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 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 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 6 6 6 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 3 3 6 6 7 7 2 2 2 10 10 10 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 8 8 8 18 18 18 3 3 3 5 5 5 18 18 18 4 4 4 13 13 13 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 6 6 6 13 13 13 2 2 2 15 15 15 21 21 21 2 2 2 9 9 9 21 21 21 4 4 4 22 22 22 23 23 23 3 3 26 26 27 27 2 2 16 16 2 2 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 16 16 16 4 10 17 4 10 17 4 10 17 5 19 20 5 19 20 5 19 20 9 15 21 9 15 21 9 15 21 12 16 12 16 12 16 5 8 18 5 8 18 5 8 18 12 26 27 12 26 27 12 26 27 6 13 14 6 13 14 6 13 14 9 22 23 9 22 23 9 22 23 2 19 20 2 19 20 2 19 20 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 24 25 8 24 25 8 24 25 34 35 36 34 35 36 34 35 36 7 24 25 7 24 25 7 24 25 1 11 1 11 1 11 1 10 1 10 37 38 37 38.9 -91.922 153.7768 -79.1872 149.9908 35.6896 156.4819 25.6599 -88.6414 -20.9264 99.554 -143.0851 92.9336 -146.5861 -29.2252 -132.5308 -12.0504 105.3105 58.8191 -177.0123 -57.8721 -53.2737 70.8949 -169.9649 174.5621 -61.2693 57.871 -13.6769 170.8682 97.4301 -78.0248 -130.5423 54.0028 -43.5974 75.8211 -165.2805 75.6719 -164.9095 -46.0111 -158.3639 -38.9454 79.9531 -27.4802 -147.9931 89.4919 -144.2737 95.2134 -27.3017 88.5788 -31.9341 -154.4491 30.261 152.337 -88.7494 -83.4598 38.6162 157.5298 153.4648 -84.4592 34.4544 -56.7296 -179.5414 64.6153 57.5974 -65.2144 178.9423 -178.3707 58.8175 -57.0258 -5.1754 -125.4965 116.5124 -127.7906 111.8883 -6.1027 114.3588 -5.9623 -123.9534 178.5029 -61.4109 59.8947 -65.0822 55.0041 176.3096 56.0103 176.0966 -62.5979 60.9214 -179.2299 -60.392 -53.1695 66.6792 -174.4828 -175.4178 -55.5691 63.2688 -39.1532 -162.9048 83.454 -167.2432 69.0052 -44.6361 75.9091 -47.8425 -161.4838 69.9932 -170.8357 -51.8706 -165.8165 -46.6454 72.3197 -48.3164 70.8547 -170.1802 38.9502 162.2827 -82.643 162.7253 -73.9422 41.1321 -81.3005 42.032 157.1063 -162.0128 19.0887 -39.2485 141.8529 76.6702 -102.2284 177.869 -3.2339 -6.0659 172.8312 -1.1064 177.9449 -176.1542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,9,8,10,6,7,11,4,3,12,5,2,1/E:(3,4)/CRV:2.3,10.3,13.3,16.1/rA:38O1CCCCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s4;s7s8;s3;s2;s1s10s11;s5;s5;s7;s11;s3;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.613473 0.000000 3.522712 1.549994 0.000000 4.882012 2.376110 1.532294 0.000000 5.109511 2.502823 2.463421 1.560891 0.000000 4.423772 1.561756 2.461589 2.442607 1.550974 0.000000 4.844408 1.563765 2.467423 2.964494 3.367926 2.599995 0.000000 5.947127 2.910126 2.442977 1.552153 2.602280 3.204021 2.610665 0.000000 6.020728 2.568237 2.906074 2.599512 3.137712 3.021606 1.551386 1.542609 0.000000 2.411325 2.507936 1.523484 2.657964 3.254477 3.215930 3.767560 3.878885 4.417777 0.000000 2.411288 1.507505 2.378712 3.620463 3.670415 2.541881 2.646042 4.334856 3.968660 2.465870 0.000000 1.221931 2.437470 2.346253 3.716055 3.990142 3.328956 3.729063 4.747831 4.827647 1.501226 1.494440 0.000000 6.619371 3.652987 3.794887 2.579579 1.546559 2.540263 4.029492 2.894395 3.306506 4.770679 4.962324 5.484014 0.000000 5.182193 3.599994 3.323585 2.603092 1.541365 2.567335 4.764597 3.936606 4.662102 3.459384 4.361290 4.278539 2.447069 0.000000 5.631424 2.619525 3.893254 4.343350 4.369088 3.266759 1.531322 3.909456 2.511707 5.037210 3.273278 4.655157 4.762233 5.743013 0.000000 2.873522 2.586414 3.693533 4.876321 4.742642 3.376612 3.332093 5.452657 4.804284 3.719020 1.335266 2.457278 5.892568 5.404555 3.369190 0.000000 3.863789 2.201120 1.101283 2.169117 3.416492 3.409385 2.518063 2.499859 2.921130 2.095476 2.876648 2.809368 4.577415 4.352873 4.000667 4.088866 0.000000 5.260827 3.363746 2.188973 1.095324 2.214700 3.382860 3.997172 2.175824 3.526962 2.869779 4.435677 4.204455 3.089893 2.697812 5.418259 5.742877 2.647871 0.000000 4.071035 2.206568 3.049805 3.233764 2.183693 1.097813 3.486047 4.228673 4.101944 3.307731 2.550709 3.171872 3.226592 2.539233 3.980650 3.190486 4.072454 4.012367 0.000000 5.309889 2.210619 3.356921 3.181368 2.209212 1.094915 2.671881 3.524693 2.960463 4.266782 3.192333 4.247000 2.535157 3.315235 2.864580 3.720941 4.164631 4.174321 1.746138 0.000000 4.751053 2.170601 2.635695 3.430698 4.179934 3.523053 1.100108 2.992114 2.145556 3.815792 2.863313 3.738153 4.955977 5.500346 2.115651 3.519454 2.233140 4.322161 4.323536 3.738799 0.000000 6.930988 3.848145 3.425013 2.198723 2.913284 3.799374 3.520569 1.095764 2.174980 4.775673 5.316590 5.730196 2.655586 4.138011 4.631324 6.410752 3.552905 2.525462 4.813689 3.964560 3.989554 0.000000 6.084116 3.461055 2.679806 2.162535 3.529084 4.090962 3.041529 1.098778 2.151566 4.010360 4.717525 4.952141 3.949352 4.723568 4.417032 5.860979 2.288705 2.452665 5.066829 4.500747 3.023875 1.742059 0.000000 6.764792 3.483169 3.721229 3.492592 4.201102 4.100282 2.172672 2.157036 1.098115 5.225747 4.756049 5.613026 4.243658 5.713394 2.844596 5.496655 3.444135 4.287945 5.168508 3.967983 2.344941 2.601899 2.324344 0.000000 6.634923 3.032015 3.637506 3.088212 3.121909 2.973217 2.170763 2.178254 1.093273 5.092218 4.445043 5.439173 2.849261 4.646376 2.589888 5.148038 3.877567 4.027687 4.036055 2.558818 3.017282 2.385730 3.021246 1.732466 0.000000 2.695912 3.385679 2.166790 3.245021 4.142303 4.251131 4.410143 4.308120 4.985787 1.094179 3.282611 2.138514 5.601217 4.304579 5.753615 4.465131 2.234525 3.196233 4.401081 5.280014 4.215255 5.202097 4.163461 5.645690 5.792136 0.000000 2.824033 3.078357 2.216064 2.831942 3.061761 3.272945 4.480966 4.289050 4.977074 1.086035 3.094151 2.132516 4.576260 2.780160 5.696327 4.275940 3.003877 2.840767 3.145646 4.367783 4.714557 5.022420 4.567348 5.884986 5.496464 1.775127 0.000000 7.027669 4.251462 4.597943 3.530961 2.188157 2.863332 4.746402 3.965750 4.194648 5.402405 5.398180 5.967484 1.097269 2.606682 5.246810 6.180031 5.479397 4.013873 3.253344 2.670421 5.751053 3.728331 5.032869 5.142034 3.579888 6.317400 5.072065 0.000000 7.010816 3.673886 4.035983 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0.24072 0.21663 0.52324 0.22283 0.52353 0.24077 0.51859 0.23848 0.52023 0.25309 0.52189 0.25498 0.52118 0.25279 0.51943 0.27857 0.51924 0.27085 0.52302 0.26106 0.51361 0.23314 0.51660 0.21961 0.51584 0.26661 0.52247 0.24244 0.51617 0.26882 0.52178 0.25417 0.51507 0.26602 0.51541 0.26642 0.51779 0.25352 0.51486 0.25921 0.51692 0.26432 0.52036 0.25003 0.51330 0.21661 -3.6095 -1.1970 0.0149 3.8029 -112.8897 -96.6399 -94.7325 -5.9402 -1.8809 0.5335 -11.4690 4.7808 6.6882 -5.9402 -1.8809 0.5335 -30.6114 4.8064 13.6610 2.7614 -23.9902 -5.7234 13.0996 1.6983 3.6056 2.2489 -2384.4520 -1488.9091 -672.1164 -89.8569 -52.6863 14.2070 -1.4119 10.2460 0.2660 -625.2849 -461.9622 -354.5436 4.9732 -13.7152 5.0380 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,9,8,10,6,7,11,4,3,12,5,2,1/E:(3,4)/CRV:2.3,10.3,13.3,16.1/rA:38O1CCCCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s4;s7s8;s3;s2;s1s10s11;s5;s5;s7;s11;s3;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689473 0.000000 3.633281 1.576633 0.000000 5.043220 2.420705 1.550104 0.000000 5.305740 2.555396 2.492020 1.578579 0.000000 4.558823 1.581129 2.476492 2.468353 1.578888 0.000000 4.887209 1.569504 2.515154 3.018231 3.414286 2.613392 0.000000 6.062372 2.935375 2.460949 1.560399 2.617016 3.220727 2.650008 0.000000 6.083062 2.554468 2.920623 2.604495 3.118692 2.987271 1.561929 1.557967 0.000000 2.490200 2.504165 1.544292 2.729816 3.320076 3.223952 3.789534 3.939852 4.440997 0.000000 2.472413 1.525121 2.446107 3.702342 3.757923 2.581319 2.641977 4.384662 3.967739 2.480816 0.000000 1.259280 2.474457 2.428049 3.836975 4.126916 3.405026 3.752975 4.833980 4.864369 1.536932 1.516152 0.000000 6.825599 3.749403 3.854632 2.618829 1.552655 2.607039 4.140757 2.961880 3.360575 4.850207 5.075355 5.634057 0.000000 5.339152 3.613661 3.291973 2.594931 1.557281 2.583565 4.791873 3.953932 4.650555 3.450928 4.406353 4.360848 2.472908 0.000000 5.661673 2.643250 3.955118 4.407519 4.422193 3.291143 1.545306 3.960176 2.534083 5.060335 3.262534 4.671366 4.884596 5.786958 0.000000 2.931849 2.628655 3.787394 4.973883 4.834148 3.421454 3.342683 5.518364 4.815114 3.758336 1.360030 2.488552 6.008365 5.461370 3.350317 0.000000 3.941924 2.201107 1.108465 2.179755 3.439112 3.413008 2.535670 2.495430 2.923515 2.138236 2.921537 2.869618 4.632974 4.331108 4.036270 4.169373 0.000000 5.472226 3.429677 2.234015 1.107714 2.229521 3.420367 4.069784 2.191144 3.548445 2.996970 4.552284 4.371125 3.089327 2.683366 5.498055 5.875465 2.699001 0.000000 4.209060 2.218828 3.059520 3.263675 2.220120 1.105706 3.496069 4.252226 4.074305 3.294413 2.581358 3.235901 3.286427 2.557092 3.998551 3.225380 4.077884 4.056672 0.000000 5.433112 2.226801 3.378614 3.208116 2.234551 1.106457 2.668586 3.535639 2.908506 4.281158 3.216591 4.313664 2.616813 3.361295 2.867265 3.741930 4.165651 4.209124 1.771628 0.000000 4.734159 2.157229 2.657633 3.464922 4.216051 3.530510 1.110797 3.020775 2.184715 3.808468 2.838109 3.717291 5.060050 5.503609 2.156552 3.528683 2.227371 4.379972 4.324447 3.741555 0.000000 7.070135 3.879385 3.451788 2.209682 2.918624 3.815416 3.558940 1.106573 2.184984 4.855049 5.373278 5.834351 2.699586 4.171116 4.675798 6.476104 3.563417 2.532678 4.839904 3.970013 4.025890 0.000000 6.170957 3.479181 2.690584 2.171130 3.551402 4.109466 3.079362 1.108658 2.194334 4.068100 4.759774 5.021216 4.020712 4.734486 4.469812 5.926054 2.276123 2.474483 5.089322 4.515557 3.047024 1.772833 0.000000 6.853795 3.491893 3.785620 3.530172 4.192682 4.072071 2.183515 2.190595 1.107894 5.303858 4.776770 5.684045 4.278509 5.718948 2.830444 5.517420 3.509435 4.348275 5.147349 3.896421 2.421497 2.608650 2.416152 0.000000 6.643774 2.960689 3.596881 3.035154 3.005320 2.842103 2.166744 2.188592 1.107245 5.046414 4.381066 5.414677 2.825740 4.552503 2.611234 5.091574 3.850641 3.988559 3.910727 2.407021 3.061400 2.398311 3.075845 1.764021 0.000000 2.746510 3.444316 2.233428 3.326426 4.198711 4.282393 4.522681 4.420430 5.093629 1.103625 3.358095 2.184853 5.677280 4.240354 5.868981 4.570870 2.373300 3.310141 4.393049 5.327441 4.315509 5.323074 4.285974 5.832602 5.828564 0.000000 2.906370 3.043330 2.234951 2.920313 3.107850 3.227032 4.484462 4.372509 4.992011 1.104896 3.061410 2.147928 4.627936 2.749291 5.682488 4.248082 3.065808 3.011349 3.053263 4.332289 4.703724 5.128772 4.664966 5.956235 5.418680 1.768959 0.000000 7.212096 4.310780 4.638545 3.569391 2.192508 2.894193 4.814210 4.025262 4.214802 5.457969 5.470059 6.087363 1.106616 2.660032 5.318173 6.243810 5.517582 4.032321 3.281178 2.713924 5.817936 3.780121 5.100802 5.139390 3.513399 6.365532 5.091421 0.000000 7.213479 3.779217 4.083376 2.926963 2.230480 2.863408 3.738865 2.688502 2.729945 5.312794 5.208333 5.979724 1.102042 3.474538 4.315900 6.052085 4.681594 3.570795 3.741629 2.547632 4.683540 2.325756 3.770788 3.501878 1.982081 6.133982 5.293861 1.779692 0.000000 7.457286 4.565410 4.332981 2.880636 2.203988 3.568019 4.936789 3.186643 3.964646 5.277333 5.910137 6.280380 1.106931 2.730561 5.820467 6.946411 5.028675 2.962162 4.205225 3.705821 5.745193 2.639891 4.106278 4.769519 3.558373 5.957752 4.991553 1.784321 1.785135 0.000000 4.465192 3.538597 3.094951 2.897142 2.238553 2.823481 4.932962 4.412935 5.083862 2.763869 3.982936 3.630029 3.475350 1.101861 5.977272 5.046224 4.144871 2.941607 2.530193 3.790687 5.504840 4.840269 5.040276 6.155730 5.154967 3.518880 1.854848 3.679095 4.391987 3.777778 0.000000 5.897803 4.202527 4.206264 3.552968 2.196160 2.877988 5.364103 4.771110 5.259471 4.325565 4.889564 4.993599 2.657229 1.106657 6.126899 5.749294 5.280206 3.742960 2.592197 3.412542 6.194355 4.893249 5.656362 6.340334 4.953660 5.188415 3.562485 2.363087 3.679904 3.019292 1.775687 0.000000 6.089206 4.447851 3.823020 2.852567 2.207080 3.549848 5.500883 4.137147 5.121347 3.991646 5.329633 5.137114 2.736694 1.106695 6.608269 6.465415 4.737985 2.518974 3.652053 4.275950 6.141358 4.154672 4.814061 6.115264 5.064742 4.568119 3.275227 3.033298 3.779814 2.526479 1.783220 1.786854 0.000000 5.323673 3.011013 4.363854 5.116453 5.159596 3.861474 2.209616 4.830457 3.502314 5.220679 3.093336 4.521328 5.803896 6.392981 1.103132 2.799314 4.384660 6.188984 4.350665 3.563188 2.445158 5.647330 5.224652 3.751408 3.694275 5.987364 5.906080 6.183278 5.333327 6.763877 6.418517 6.720562 7.282512 0.000000 6.645209 3.577031 4.700094 4.987530 5.126157 4.193306 2.186353 4.204977 2.664190 5.936363 4.302634 5.652058 5.359612 6.587084 1.106613 4.391159 4.611302 6.038159 4.997745 3.669540 2.563475 4.785562 4.615250 2.524185 2.713892 6.664867 6.605963 5.846921 4.604559 6.216821 6.874114 6.946567 7.319458 1.779384 0.000000 5.992262 2.872728 4.318710 4.559314 4.185291 2.962022 2.208565 4.264129 2.900450 5.366694 3.527884 4.989410 4.462266 5.486060 1.106779 3.520659 4.648411 5.664099 3.570129 2.231975 3.092020 4.827270 4.987832 3.382774 2.552001 6.298276 5.796988 4.687907 3.911803 5.487162 5.776349 5.635612 6.363308 1.792750 1.782220 0.000000 4.025080 2.977808 4.388209 5.382310 5.099912 3.567536 3.308675 5.714069 4.751332 4.639580 2.164741 3.511743 6.051205 5.889791 2.820557 1.093422 4.754627 6.381500 3.468894 3.552524 3.645251 6.594948 6.213226 5.372862 4.862570 5.508544 5.101892 6.205383 5.945066 7.067667 5.646662 6.060957 6.924479 2.163112 3.813808 2.843177 0.000000 2.597304 3.580476 4.514385 5.810542 5.700597 4.353376 4.369056 6.466746 5.855285 4.145473 2.119325 2.664138 6.956403 6.129282 4.388227 1.097794 4.852140 6.620105 3.983157 4.753143 4.410297 7.453312 6.798044 6.537912 6.176573 4.818337 4.589102 7.155486 7.079675 7.864162 5.556405 6.397712 7.123293 3.712059 5.389583 4.577574 1.875774 0.000000 0.7445584 0.5069365 0.3946273 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= 201 201 202 202 202 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9439 LenP2D= 32064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.20D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 202 202 202 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -658.681890797216 -658.827336977096 -0.145446179880 -659.001213428886 -0.173876451790 -656.786744211744 2.214469217142 -658.790580304705 -2.003836092962 -659.067403824654 -0.276823519949 -659.080635238482 -0.013231413827 -659.081634741111 -0.000999502629 -659.081861051293 -0.000226310182 -659.081865900931 -0.000004849638 -659.081867065905 -0.000001164974 -659.081867811045 -0.000000745140 -659.081867787364 0.000000023681 -659.081867881693 -0.000000094329 -659.081867893490 -0.000000011798 -659.081867894493 -0.000000001002 -659.081867894510 -0.000000000017 -659.081867894493 0.000000000016 -659.081867894 18 6.565430689652e+02 -3.970151382179e+03 1.435365765247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223079111. IVT= 147146 IEndB= 147146 NGot= 2818572288 MDV= 2599800638 LenX= 2599800638 LenY= 2599758581 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42009814e+00 -4.70937187e-01 5.88099082e-03 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.057493140 0.015532837 -0.001777643 0.003013511 -0.007253247 0.005473871 -0.014718884 0.009575718 0.006854636 -0.002338922 -0.001756922 0.005938659 -0.016999876 -0.005435214 -0.006442026 0.005998705 0.001829372 -0.000968902 -0.000551560 -0.005812953 -0.004470426 -0.002261254 0.002550518 0.002280732 0.001211986 0.003863320 0.000889512 -0.007623795 -0.008307501 0.006244892 -0.010015173 0.000902618 0.007562784 -0.022706492 -0.006350047 -0.003620486 -0.003393849 0.005586368 -0.001491520 0.003708453 0.000657223 0.002753055 0.002676640 -0.001840831 0.000497587 0.007982004 -0.013922422 -0.013905271 -0.001541043 -0.006123126 0.001170124 -0.004340864 0.006476430 0.003533384 0.004939488 0.001777095 -0.002538742 -0.003549783 -0.005667275 -0.002501105 0.006133172 0.002445032 0.005177823 -0.006915766 0.000828789 -0.002127675 0.002641008 0.002224457 0.006691549 0.000171565 -0.005743633 0.003450412 -0.003213248 0.000568506 -0.008850204 0.003324687 0.006787220 0.003467230 -0.002084835 0.009639528 -0.004566706 0.000818595 0.003481281 -0.005962479 -0.000161035 -0.009109820 0.004218625 -0.005397349 0.003795555 0.002972812 0.009352157 0.003362078 0.002910737 -0.002734479 -0.000991217 -0.005779377 -0.003892819 0.004574661 0.003430468 0.007262174 -0.002116455 -0.002054061 -0.004884988 -0.004589264 0.002082431 -0.003052482 0.001813782 -0.007568627 -0.001855702 -0.007417207 -0.004268814 0.007506913 0.004164746 0.001292738 0.057493140 0.008047491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.094398936249 -659.094429682259 -0.000030746010 -659.094428349798 0.000001332461 -659.094430110408 -0.000001760610 -659.094430162398 -0.000000051990 -659.094430177163 -0.000000014765 -659.094430180656 -0.000000003492 -659.094430180689 -0.000000000033 -659.094430180698 -0.000000000009 -659.094430181 9 6.555746479299e+02 -3.940425526653e+03 1.421077494210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223079111. IVT= 147146 IEndB= 147146 NGot= 2818572288 MDV= 2599800638 LenX= 2599800638 LenY= 2599758581 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= 20910 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 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 -18.750539 -9.981338 -9.915561 -9.914763 -9.914155 -9.906710 -9.905317 -9.901503 -9.901042 -9.898971 -9.893836 -9.893614 -9.892356 -9.884593 -9.883314 -9.882327 -0.944168 -0.800977 -0.737662 -0.719553 -0.698373 -0.672530 -0.650988 -0.621366 -0.611612 -0.591713 -0.568295 -0.535687 -0.520566 -0.485852 -0.471458 -0.455243 -0.434133 -0.430482 -0.409538 -0.398691 -0.386597 -0.378367 -0.374875 -0.370513 -0.364456 -0.361836 -0.356640 -0.347954 -0.338427 -0.333983 -0.324901 -0.322946 -0.318540 -0.313845 -0.307337 -0.287927 -0.277192 -0.276266 -0.268812 -0.266495 -0.259344 -0.253929 -0.230863 -0.194853 -0.094641 0.016994 0.066444 0.072667 0.082542 0.086609 0.096014 0.098617 0.102033 0.108398 0.115237 0.118035 0.125745 0.130012 0.136304 0.139785 0.141691 0.147361 0.153581 0.158720 0.164900 0.166183 0.170013 0.179450 0.181043 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2017-04-14T05:22:04.000+02:00 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.159413 0.309244 -0.205200 -0.218829 0.455594 -0.682986 -0.121727 -0.483540 -0.485250 -0.628753 0.396503 -0.074344 -0.816033 -0.800244 -0.790338 -0.749819 0.253930 0.235700 0.242929 0.226684 0.223131 0.226025 0.201998 0.209917 0.215918 0.253253 0.263798 0.217554 0.235096 0.215011 0.224044 0.218905 0.218167 0.228686 0.225925 0.218760 0.229612 0.270091 0.00000 -9.90671 -9.90532 -9.90150 -9.90104 -9.89897 -9.89384 -9.89361 -9.89236 -9.88459 -9.88331 -9.88233 -0.94417 -0.80098 -0.73766 -0.71955 -0.69837 -0.67253 -0.65099 -0.62137 -0.61161 -0.59171 -0.56830 -0.53569 -0.52057 -0.48585 -0.47146 -0.45524 -0.43413 -0.43048 -0.40954 -0.39869 -0.38660 -0.37837 -0.37488 -0.37051 -0.36446 -0.36184 -0.35664 -0.34795 -0.33843 -0.33398 -0.32490 -0.32295 -0.31854 -0.31385 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13254 0.85914 0.97904 0.85149 1.07530 1.20616 1.08461 0.22674 0.39695 0.37528 1.17437 0.81378 0.71600 0.60276 0.85717 0.87319 0.84434 -0.07487 -0.01399 -0.06958 1.17433 0.81398 0.71786 0.60031 0.86543 0.86140 0.88889 0.02266 0.07813 0.14422 1.17438 0.81400 0.72208 0.61363 0.85141 0.88694 0.86239 0.06146 0.13843 0.06867 1.17443 0.81400 0.72688 0.48610 0.85336 0.84999 0.84383 -0.07716 -0.09449 0.00017 1.17433 0.81400 0.71793 0.72651 0.87634 0.89069 0.87781 0.17361 0.20879 0.18455 1.17437 0.81404 0.72332 0.58763 0.86469 0.84897 0.88373 0.06442 0.02447 0.13779 1.17431 0.81414 0.72047 0.66093 0.90726 0.84789 0.89571 0.19949 0.07395 0.18805 1.17431 0.81416 0.72186 0.63852 0.86398 0.88059 0.90718 0.12730 0.15218 0.17000 1.17423 0.81406 0.71942 0.69046 0.87231 0.90260 0.91893 0.13552 0.15808 0.23959 1.17445 0.81381 0.75780 0.39357 0.90341 0.84656 0.82185 -0.21420 0.02054 0.09061 1.17470 0.81373 0.79305 0.39723 0.86576 0.83606 0.73744 0.05562 0.17430 0.19912 1.17426 0.81422 0.72392 0.73259 0.87410 0.92112 0.91019 0.16016 0.24720 0.23760 1.17427 0.81419 0.72441 0.72597 0.91732 0.86937 0.91338 0.24125 0.15624 0.24270 1.17424 0.81426 0.72236 0.71953 0.92303 0.88880 0.89689 0.24279 0.18826 0.19710 1.17442 0.81408 0.75205 0.69113 0.95160 0.85628 0.80184 0.22621 0.23900 0.22043 0.51922 0.24375 0.51776 0.25817 0.51505 0.25113 0.51557 0.26836 0.51711 0.26776 0.51647 0.26440 0.51494 0.28451 0.51477 0.28200 0.51723 0.28136 0.50933 0.23858 0.50923 0.24750 0.51122 0.27426 0.51631 0.25674 0.51121 0.27695 0.51746 0.26322 0.51125 0.27396 0.51135 0.27592 0.51326 0.26053 0.51039 0.26890 0.51140 0.27543 0.51478 0.25509 0.50754 0.23085 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.187254 0.276825 -0.167220 -0.193388 0.422890 -0.644552 -0.123425 -0.482194 -0.450077 -0.625189 0.391604 -0.047025 -0.795357 -0.779103 -0.767278 -0.727027 0.237029 0.224074 0.233823 0.216063 0.215134 0.219133 0.200557 0.203230 0.201404 0.252088 0.243272 0.214519 0.226945 0.211840 0.219316 0.214793 0.212735 0.226217 0.220702 0.213167 0.230122 0.261607 0.00000 -1.50026416e+00 -4.45148676e-01 -7.26606041e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8133 -1.1315 -0.1847 3.9819 -113.9655 -96.5116 -95.4873 -5.8736 -2.6352 0.7756 -11.9774 5.4765 6.5008 -5.8736 -2.6352 0.7756 -39.8714 6.5435 11.0481 3.6097 -21.9605 -8.8611 12.0796 2.0648 2.6498 2.2223 -2510.1118 -1510.2354 -679.1454 -80.1177 -66.8285 30.3558 -2.0334 6.4244 -3.2053 -639.0023 -481.2292 -358.9277 2.5977 -15.2412 8.4398 0 -659.0944302 5.923E-9 5.19E-5 -8.904879,4.0716639,4.8332151,-4.3668852,-1.9591949,0.5766601 C01 [X(C15H22O1)] -1.5002642 -0.4451487 -0.0726606 @ 0.000041831 -0.000018712 -0.000006965 -0.000139193 0.000026963 0.000073627 -0.000022687 -0.000202629 -0.000038906 -0.000094162 -0.000025341 0.000035385 -0.000000504 0.000094654 -0.000079858 0.000082917 -0.000050628 0.000025795 0.000107555 0.000040248 -0.000039829 0.000046008 0.000125000 0.000051564 -0.000037241 -0.000081124 -0.000011458 -0.000014752 0.000285376 0.000018292 0.000127106 -0.000022577 -0.000032698 0.000059277 -0.000024747 0.000011751 -0.000087123 0.000030425 -0.000037835 -0.000005938 -0.000083999 0.000053094 -0.000037093 -0.000022620 -0.000029961 -0.000065914 0.000048290 0.000045266 0.000005234 0.000001900 -0.000000648 0.000010596 0.000011738 0.000018911 -0.000002238 0.000010124 -0.000023233 -0.000028382 -0.000012362 -0.000002215 -0.000003674 -0.000010790 0.000017135 -0.000021521 -0.000027323 -0.000027842 -0.000004705 -0.000000066 -0.000000222 0.000018374 -0.000019865 0.000003323 0.000000987 0.000010535 -0.000021359 0.000018013 -0.000040754 0.000027417 -0.000029796 -0.000060487 0.000012477 0.000017884 0.000020023 -0.000005294 0.000039122 -0.000011173 0.000020052 0.000011156 0.000013683 -0.000009806 0.000012188 0.000015622 0.000001558 0.000004099 0.000010890 -0.000012656 0.000000039 0.000017254 0.000005481 0.000006418 -0.000000854 0.000008706 -0.000019661 -0.000003173 0.000010705 -0.000014155 0.000007246 -0.000016794 0.000006581 -0.000017459 -0.000016491 0.000013353 -0.000033288 -0.000026468 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,9,8,10,6,7,11,4,3,12,5,2,1/E:(3,4)/CRV:2.3,10.3,13.3,16.1/rA:38O1CCCCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s4;s7s8;s3;s2;s1s10s11;s5;s5;s7;s11;s3;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000005310 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,13,14,9,8,10,6,7,11,4,3,12,5,2,1/E:(3,4)/CRV:2.3,10.3,13.3,16.1/rA:38O1CCCCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s4;s7s8;s3;s2;s1s10s11;s5;s5;s7;s11;s3;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22539.inp" -scrdir="/scratch/" chk=000005310-Freq.chk nprocshared=12 mem=21GB #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 000005310 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000518 0.000110 0.027844 0.009733 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.579387e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1204.6788956523 204 472 204 60 60 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 38 38 38 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 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,9,8,10,6,7,11,4,3,12,5,2,1/E:(3,4)/CRV:2.3,10.3,13.3,16.1/rA:38O1CCCCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s4;s7s8;s3;s2;s1s10s11;s5;s5;s7;s11;s3;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689473 0.000000 3.633282 1.576633 0.000000 5.043220 2.420705 1.550104 0.000000 5.305740 2.555396 2.492020 1.578580 0.000000 4.558824 1.581129 2.476492 2.468353 1.578888 0.000000 4.887210 1.569504 2.515155 3.018230 3.414287 2.613392 0.000000 6.062372 2.935374 2.460949 1.560398 2.617016 3.220727 2.650008 0.000000 6.083063 2.554469 2.920624 2.604495 3.118693 2.987272 1.561930 1.557968 0.000000 2.490201 2.504165 1.544292 2.729815 3.320075 3.223952 3.789534 3.939852 4.440998 0.000000 2.472413 1.525121 2.446108 3.702342 3.757924 2.581319 2.641977 4.384662 3.967740 2.480817 0.000000 1.259281 2.474457 2.428049 3.836974 4.126916 3.405026 3.752975 4.833979 4.864370 1.536932 1.516152 0.000000 6.825600 3.749404 3.854632 2.618829 1.552656 2.607040 4.140757 2.961881 3.360575 4.850208 5.075356 5.634057 0.000000 5.339152 3.613661 3.291973 2.594932 1.557281 2.583565 4.791873 3.953932 4.650556 3.450928 4.406353 4.360848 2.472909 0.000000 5.661674 2.643250 3.955119 4.407518 4.422193 3.291142 1.545306 3.960176 2.534083 5.060335 3.262533 4.671366 4.884596 5.786957 0.000000 2.931849 2.628655 3.787395 4.973883 4.834148 3.421454 3.342684 5.518364 4.815115 3.758336 1.360029 2.488552 6.008365 5.461370 3.350318 0.000000 3.941924 2.201107 1.108464 2.179755 3.439112 3.413008 2.535670 2.495429 2.923515 2.138236 2.921538 2.869618 4.632974 4.331108 4.036271 4.169373 0.000000 5.472226 3.429677 2.234015 1.107714 2.229521 3.420367 4.069784 2.191143 3.548445 2.996970 4.552284 4.371125 3.089327 2.683367 5.498055 5.875465 2.699000 0.000000 4.209061 2.218829 3.059520 3.263675 2.220120 1.105706 3.496069 4.252226 4.074306 3.294414 2.581358 3.235901 3.286427 2.557092 3.998551 3.225380 4.077884 4.056672 0.000000 5.433112 2.226802 3.378615 3.208116 2.234552 1.106457 2.668586 3.535640 2.908507 4.281159 3.216591 4.313664 2.616813 3.361296 2.867265 3.741930 4.165651 4.209124 1.771628 0.000000 4.734159 2.157228 2.657633 3.464922 4.216051 3.530510 1.110797 3.020775 2.184715 3.808468 2.838109 3.717291 5.060051 5.503610 2.156552 3.528684 2.227371 4.379972 4.324448 3.741556 0.000000 7.070134 3.879384 3.451787 2.209682 2.918624 3.815416 3.558939 1.106572 2.184983 4.855049 5.373277 5.834351 2.699585 4.171117 4.675797 6.476104 3.563417 2.532678 4.839904 3.970013 4.025889 0.000000 6.170957 3.479181 2.690584 2.171130 3.551403 4.109466 3.079363 1.108658 2.194334 4.068100 4.759774 5.021216 4.020712 4.734486 4.469812 5.926055 2.276123 2.474482 5.089323 4.515558 3.047025 1.772833 0.000000 6.853796 3.491894 3.785621 3.530172 4.192683 4.072072 2.183516 2.190595 1.107893 5.303858 4.776770 5.684045 4.278509 5.718948 2.830444 5.517421 3.509435 4.348275 5.147350 3.896422 2.421497 2.608649 2.416152 0.000000 6.643775 2.960690 3.596881 3.035154 3.005320 2.842103 2.166744 2.188593 1.107246 5.046414 4.381066 5.414678 2.825740 4.552503 2.611234 5.091574 3.850641 3.988559 3.910727 2.407021 3.061400 2.398310 3.075846 1.764022 0.000000 2.746510 3.444316 2.233428 3.326425 4.198711 4.282394 4.522681 4.420430 5.093629 1.103626 3.358095 2.184853 5.677281 4.240354 5.868981 4.570870 2.373299 3.310140 4.393050 5.327441 4.315509 5.323074 4.285973 5.832602 5.828564 0.000000 2.906370 3.043330 2.234951 2.920313 3.107849 3.227032 4.484462 4.372509 4.992012 1.104896 3.061410 2.147928 4.627936 2.749291 5.682488 4.248082 3.065808 3.011350 3.053263 4.332289 4.703724 5.128772 4.664966 5.956236 5.418680 1.768959 0.000000 7.212097 4.310780 4.638545 3.569392 2.192509 2.894193 4.814210 4.025263 4.214802 5.457969 5.470059 6.087363 1.106616 2.660032 5.318173 6.243810 5.517582 4.032321 3.281179 2.713924 5.817936 3.780120 5.100803 5.139391 3.513399 6.365533 5.091421 0.000000 7.213480 3.779218 4.083376 2.926963 2.230480 2.863408 3.738865 2.688502 2.729946 5.312795 5.208334 5.979725 1.102041 3.474538 4.315901 6.052086 4.681594 3.570795 3.741630 2.547633 4.683541 2.325756 3.770788 3.501878 1.982082 6.133982 5.293861 1.779692 0.000000 7.457286 4.565410 4.332981 2.880636 2.203988 3.568019 4.936789 3.186643 3.964646 5.277333 5.910137 6.280379 1.106931 2.730561 5.820467 6.946411 5.028674 2.962161 4.205225 3.705821 5.745193 2.639891 4.106278 4.769519 3.558373 5.957751 4.991553 1.784321 1.785135 0.000000 4.465192 3.538597 3.094951 2.897142 2.238553 2.823482 4.932963 4.412935 5.083863 2.763869 3.982937 3.630029 3.475350 1.101860 5.977272 5.046224 4.144871 2.941608 2.530193 3.790688 5.504840 4.840270 5.040276 6.155731 5.154968 3.518881 1.854848 3.679095 4.391987 3.777778 0.000000 5.897803 4.202528 4.206264 3.552968 2.196159 2.877989 5.364103 4.771110 5.259471 4.325564 4.889564 4.993599 2.657229 1.106656 6.126899 5.749294 5.280205 3.742960 2.592198 3.412542 6.194355 4.893249 5.656362 6.340335 4.953660 5.188415 3.562485 2.363087 3.679904 3.019292 1.775687 0.000000 6.089206 4.447851 3.823019 2.852567 2.207079 3.549848 5.500883 4.137147 5.121348 3.991645 5.329633 5.137114 2.736695 1.106694 6.608269 6.465415 4.737985 2.518975 3.652053 4.275950 6.141358 4.154672 4.814061 6.115265 5.064742 4.568119 3.275227 3.033298 3.779814 2.526479 1.783220 1.786853 0.000000 5.323673 3.011013 4.363855 5.116453 5.159596 3.861474 2.209616 4.830457 3.502315 5.220679 3.093335 4.521328 5.803896 6.392982 1.103132 2.799315 4.384661 6.188984 4.350665 3.563188 2.445159 5.647330 5.224653 3.751409 3.694275 5.987364 5.906080 6.183278 5.333328 6.763877 6.418517 6.720562 7.282512 0.000000 6.645209 3.577030 4.700095 4.987529 5.126157 4.193306 2.186353 4.204977 2.664190 5.936363 4.302634 5.652058 5.359612 6.587084 1.106613 4.391160 4.611302 6.038159 4.997744 3.669539 2.563475 4.785561 4.615250 2.524185 2.713892 6.664866 6.605963 5.846920 4.604559 6.216821 6.874114 6.946566 7.319457 1.779385 0.000000 5.992263 2.872728 4.318711 4.559314 4.185292 2.962022 2.208565 4.264130 2.900451 5.366695 3.527884 4.989411 4.462266 5.486061 1.106779 3.520660 4.648411 5.664099 3.570129 2.231975 3.092020 4.827270 4.987833 3.382775 2.552001 6.298276 5.796988 4.687907 3.911804 5.487162 5.776350 5.635613 6.363308 1.792750 1.782219 0.000000 4.025080 2.977808 4.388210 5.382310 5.099912 3.567536 3.308676 5.714069 4.751333 4.639580 2.164740 3.511743 6.051205 5.889791 2.820558 1.093422 4.754627 6.381500 3.468893 3.552524 3.645252 6.594947 6.213227 5.372862 4.862570 5.508544 5.101892 6.205383 5.945067 7.067667 5.646662 6.060958 6.924479 2.163112 3.813808 2.843177 0.000000 2.597304 3.580475 4.514386 5.810542 5.700597 4.353376 4.369056 6.466745 5.855285 4.145473 2.119325 2.664138 6.956403 6.129282 4.388227 1.097793 4.852140 6.620104 3.983157 4.753142 4.410297 7.453311 6.798044 6.537912 6.176573 4.818337 4.589102 7.155486 7.079675 7.864162 5.556405 6.397712 7.123292 3.712059 5.389582 4.577574 1.875773 0.000000 C15H22O 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 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,9,8,10,6,7,11,4,3,12,5,2,1/E:(3,4)/CRV:2.3,10.3,13.3,16.1/rA:38O1CCCCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s4;s7s8;s3;s2;s1s10s11;s5;s5;s7;s11;s3;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7445583 0.5069364 0.3946273 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= 9870 NPrTT= 49230 LenC2= 9439 LenP2D= 32064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.20D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -658.716034067418 -658.850958093045 -0.134924025627 -658.984121184252 -0.133163091207 -656.216446190819 2.767674993433 -658.740425440903 -2.523979250084 -659.078113751769 -0.337688310866 -659.091962137556 -0.013848385787 -659.094079773437 -0.002117635880 -659.094570912498 -0.000491139061 -659.094578385533 -0.000007473035 -659.094580469880 -0.000002084347 -659.094336049572 0.000244420308 -659.094336844169 -0.000000794597 -659.094336818240 0.000000025930 -659.094336870234 -0.000000051995 -659.094336876034 -0.000000005800 -659.094336876979 -0.000000000945 -659.094336877093 -0.000000000114 -659.094336877115 -0.000000000021 -659.094336877113 0.000000000002 -659.094336877 20 6.555751539230e+02 -3.940425992175e+03 1.421077605722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223079455. IVT= 147490 IEndB= 147490 NGot= 2818572288 MDV= 2599800294 LenX= 2599800294 LenY= 2599758237 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942964. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 1.86D+02 7.32D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 4.19D+01 1.49D+00. 114 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 6.38D-02 2.24D-02. 114 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 1.59D-05 3.93D-04. 54 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 1.82D-09 4.45D-06. 3 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 1.65D-13 2.78D-08. 2 vectors produced by pass 6 Test12= 8.64D-15 1.00D-09 XBig12= 2.84D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 515 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.169 -3.393 156.586 6.513 -9.339 132.797 280.346 -3.040 262.809 13.475 -31.520 242.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2624.200S 2017-04-14T05:25:48.000+02:00 -18.75054 -9.98133 -9.91555 -9.91476 -9.91415 -9.90671 -9.90532 -9.90149 -9.90103 -9.89896 -9.89383 -9.89362 -9.89235 -9.88459 -9.88331 -9.88233 -0.94417 -0.80097 -0.73766 -0.71955 -0.69837 -0.67253 -0.65099 -0.62137 -0.61161 -0.59171 -0.56830 -0.53569 -0.52056 -0.48585 -0.47146 -0.45524 -0.43412 -0.43048 -0.40954 -0.39868 -0.38660 -0.37836 -0.37488 -0.37051 -0.36445 -0.36184 -0.35664 -0.34795 -0.33842 -0.33399 -0.32490 -0.32294 -0.31854 -0.31385 -0.30734 -0.28793 -0.27719 -0.27627 -0.26881 -0.26650 -0.25934 -0.25393 -0.23086 -0.19485 -0.09464 0.01700 0.06645 0.07267 0.08255 0.08662 0.09602 0.09862 0.10203 0.10840 0.11524 0.11804 0.12575 0.13001 0.13631 0.13979 0.14169 0.14736 0.15358 0.15872 0.16490 0.16619 0.17001 0.17945 0.18105 0.18920 0.19443 0.19565 0.20319 0.20562 0.20818 0.21632 0.22701 0.23159 0.23671 0.24075 0.24736 0.25892 0.27074 0.27985 0.28451 0.29136 0.30336 0.30740 0.31644 0.33029 0.33070 0.34028 0.34409 0.34920 0.35777 0.37095 0.37230 0.38061 0.38537 0.39533 0.40198 0.40387 0.41135 0.42188 0.42680 0.44375 0.44465 0.45197 0.46924 0.47428 0.47629 0.48707 0.49580 0.51421 0.52962 0.53561 0.54429 0.56108 0.57487 0.59561 0.59765 0.60912 0.64165 0.65572 0.66972 0.70083 0.72035 0.74109 0.77005 0.78690 0.80808 0.83875 0.84992 0.86930 0.88535 0.89288 0.92828 0.94748 0.95089 0.97264 0.98564 0.99473 1.02194 1.03454 1.04155 1.06405 1.06729 1.07865 1.08981 1.10062 1.10600 1.13188 1.14133 1.14700 1.16173 1.16918 1.19396 1.22416 1.23672 1.24448 1.26131 1.27162 1.28541 1.32877 1.33345 1.35196 1.42517 1.45979 1.50774 1.52913 1.56860 1.68416 22.38324 22.50476 22.55665 22.57281 22.61308 22.62621 22.64617 22.66012 22.66649 22.68522 22.70751 22.71695 22.72490 22.73420 22.76520 41.55113 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.187262 0.276523 -0.166452 -0.193513 0.422959 -0.644323 -0.123645 -0.482108 -0.450037 -0.625384 0.391709 -0.046999 -0.795423 -0.779084 -0.767253 -0.727124 0.236887 0.224063 0.233783 0.216003 0.215213 0.219114 0.200517 0.203234 0.201380 0.252080 0.243258 0.214493 0.226933 0.211811 0.219292 0.214795 0.212731 0.226216 0.220705 0.213157 0.230131 0.261621 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 O C C C C C C C C C C C C C C C -0.187262 0.276523 0.070435 0.030549 0.422959 -0.194537 0.091568 -0.062477 -0.045423 -0.130046 0.391709 -0.046999 -0.142186 -0.132266 -0.107176 -0.235372 0.00000 1.47159144e+00 5.35241619e-01 -5.10264840e-02 1.71168514e+02 -3.39270572e+00 1.56586004e+02 6.51254908e+00 -9.33850010e+00 1.32797487e+02 -18.7715 -15.1538 -9.4574 -0.0004 0.0004 0.0005 57.2552 85.0285 139.8089 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.1296 85.0099 139.7701 140.8795 184.6002 206.8182 220.1252 234.5876 244.7599 264.2358 281.8760 295.7662 330.0706 343.7014 350.9289 368.7540 392.4519 406.5739 428.6656 452.1180 461.8992 533.6850 553.3118 585.1259 603.8535 643.0568 646.9303 706.0058 729.8071 772.3676 790.5540 822.0560 834.7085 856.3780 882.0071 904.7819 923.9013 935.6369 949.4677 956.9544 970.7902 982.8998 994.8732 1009.3100 1026.6888 1034.6270 1061.4292 1073.6174 1083.8778 1094.0605 1107.8115 1128.1747 1143.2364 1149.4109 1174.8530 1188.7350 1194.0707 1220.1259 1229.5063 1240.1643 1257.9116 1266.5640 1273.4669 1284.2210 1299.5526 1313.9281 1334.6578 1337.7669 1346.9771 1366.0358 1378.2240 1388.1839 1398.7819 1413.4897 1435.7091 1455.9811 1467.4552 1471.6713 1474.4774 1476.3349 1482.2529 1487.7997 1493.6984 1496.4144 1608.5249 1660.5090 2959.2887 2971.7023 2972.6964 2974.0579 2976.7110 2978.6004 2981.5190 2993.0787 3004.0314 3017.8160 3024.1535 3038.4336 3044.3427 3054.1737 3057.2524 3062.2719 3073.1105 3084.2622 3088.1685 3093.2041 3095.8527 3207.5920 5.6915 2.7645 2.5458 2.0475 1.3781 1.5441 2.4349 2.0774 1.2600 1.8804 2.3426 2.3003 2.3814 3.4923 2.9430 2.3033 2.8479 2.8849 2.7005 2.9125 3.0153 3.1518 3.2648 2.1908 3.2249 3.0739 3.3422 1.1842 3.5022 2.6586 2.8065 2.0928 2.4079 2.1610 1.9771 2.4123 1.8226 1.7144 1.4544 2.0130 1.7092 1.3838 2.0134 1.4825 2.1750 1.9774 3.1360 1.5954 1.9840 1.9735 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